Theoretical Modeling of Iron-Based Superconductors

Young Scientist Research Program – 2010 17th May – 9th July
IRON BASED SUPERCONDUCTORS – A THEORETICAL STUDY
Department of Atomic Energy (DAE), Raja Ramanna Centre for Advanced Technology, Indore
THEORETICAL MODELING OF
IRON BASED SUPERCONDUCTORS
Project Report
Submitted to
Dr. Haranath Ghosh
LASER Physics Applications Division
Department of Atomic Energy
Raja Ramanna Centre for Advanced Technology, Indore
Indore, Madhya Pradesh, India
Through Young Scientist Research Program - 2010
By
Harsh Purwar
3rd Year Student, Integrated M.S.
Indian Institute of Science Education and Research, Kolkata
Mohanpur Campus, BCKV,
Mohanpur, Nadia, West Bengal, India
1|Harsh Purwar (IISER – Kolkata), YSRP – 2010

Certificate
It is certified that the work in this project report entitled “Theoretical Modeling of
Iron based Superconductors”, by Harsh Purwar student of Indian Institute of Science
Education and Research, Kolkata has been carried out under my supervision from 17th May
2010 to 9th July 2010 and is not submitted anywhere else for publication till date.
Dated:
Place:
(Dr. Haranath Ghosh)

Senior Scientific Officer (F)
LASER Physics Applications Division
Department of Atomic Energy (DAE)
Raja Ramanna Centre for Advanced Technology, Indore
Indore, Madhya Pradesh, India

Acknowledgement
I would like to express my gratitude to my mentor honorable Dr. Haranath Ghosh for
his guidance, personal attention and motivation throughout the project. I would also like to
thank Dr. Surya Mohan Gupta and Dr. Kanwal Jeet Singh Sokhey (Coordinators YSRP – 2010)
for giving me this opportunity by selecting me for this program and for all the support and
facilities that they have provided me during my stay in RRCAT, Indore.
I would also like to thank other YSRP students for carrying out long discussions that
helped me in developing critical thinking, understanding and completing my project
successfully.
I thank my parents and sisters for their continued effort, encouragement and moral
support.
(HARSH PURWAR)

Contents
CERTIFICATE ...................................................................................................................... 2
ACKNOWLEDGEMENT........................................................................................................ 3
CONTENTS ......................................................................................................................... 4
INTRODUCTION ................................................................................................................. 5
SUPERCONDUCTIVITY – GENERAL DISCUSSION .......................................................................................................... 5
FEW CHARACTERISTIC PROPERTIES OF SUPERCONDUCTORS ......................................................................................... 5
CRITICAL TEMPERATURE ....................................................................................................................................... 6
CLASSIFICATION OF SUPERCONDUCTORS .................................................................................................................. 6
IRON-BASED SUPERCONDUCTORS............................................................................................................................ 7
MECHANISM OF SUPERCONDUCTIVITY .................................................................................................................... 8
LIST OF RECENTLY DISCOVERED SC’S ....................................................................................................................... 8
THEORETICAL MODELING OF FE-BASED SC’S .................................................................... 10
WHY 2 OR 3 BAND MODEL? ............................................................................................................................... 10
TWO ORBITAL PER SITE MODEL ........................................................................................................................... 10
DISPERSION RELATIONS FOR TWO BAND MODEL..................................................................................................... 10
FERMI SURFACES............................................................................................................................................... 13
BAND STRUCTURES ............................................................................................................................................ 14
EVOLUTION OF FERMI SURFACE WITH CHEMICAL POTENTIAL ..................................................................................... 15
CALCULATION OF SPIN SUSCEPTIBILITY IN NORMAL STATE ......................................................................................... 18
STUDY OF SPIN DENSITY WAVES...................................................................................... 21
GENERAL DISCUSSION ON SPIN DENSITY WAVES ..................................................................................................... 21
NESTING OF FERMI SURFACE ............................................................................................................................... 22
DERIVATION OF METALLIC SPIN DENSITY WAVE STATE IN FE – BASED SC’S .................................................................. 23
COUPLED STATE (SDW + SC) ............................................................................................................................. 26
FERMI SURFACES IN THE SPIN DENSITY WAVE STATE ................................................................................................ 27
SOLUTION OF GAP EQUATION IN SDW STATE ........................................................................................................ 27
CALCULATION OF SPIN SUSCEPTIBILITY IN SPIN DENSITY WAVE STATE ......................................................................... 29
WORKS CITED .................................................................................................................. 30
APPENDIX ........................................................................................................................ 32
FORTRAN CODES ............................................................................................................................................ 32
NOTES / CORRECTIONS / COMMENTS ................................................................................................................... 58

Introduction
SUPERCONDUCTIVITY – GENERAL DISCUSSION
Superconductivity is an electrical resistance of exactly zero which occurs in certain materials below a
characteristic temperature 𝑇𝑐 . It was discovered by Heike Kamerlingh Onnes in 1911. It is also
characterized by a phenomenon called the Meissner effect (Figure 1), the ejection of any sufficiently weak
magnetic field from the interior of the superconductor as it transitions into the superconducting state. The
occurrence of the Meissner effect indicates that superconductivity cannot be understood simply as the
idealization of "perfect conductivity" in classical physics.
Figure 1: A magnet levitating above a high-temperature superconductor,

cooled with liquid nitrogen. Persistent electric current flows on the surface
of the superconductor, acting to exclude the magnetic field of the magnet
(the Faraday's law of induction). This current effectively forms an
electromagnet that repels the magnet.
The electrical resistivity of a metallic conductor decreases gradually as the temperature is lowered.
However, in ordinary conductors such as copper and silver, this decrease is limited by impurities and other
defects. Even near absolute zero, a real sample of copper shows some resistance. Despite these
imperfections, in a superconductor the resistance drops abruptly to zero when the material is cooled
below its critical temperature. An electric current flowing in a loop of superconducting wire can persist
indefinitely with no power source.
Superconductivity occurs in many materials: simple elements like tin and aluminum, various
metallic alloys and some heavily-doped semiconductors. Superconductivity does not occur in noble metals
like gold and silver, or in pure samples of ferromagnetic metals.
In 1986, it was discovered that some cuprate-perovskite ceramic materials have critical
temperatures above 90 K (−183.15 °C). These high-temperature superconductors renewed interest in the
topic because of the prospects for improvement and potential room-temperature superconductivity. From
a practical perspective, even 90 K is relatively easy to reach with the readily available liquid nitrogen
(boiling point 77 K), resulting in more experiments and applications.
FEW CHARACTERISTIC PROPERTIES OF SUPERCONDUCTORS

The characteristic properties of metals in the superconducting state appear highly anomalous when
regarded from the point of view of the independent electron approximation. The most striking features (1)
of a superconductor are:
 A superconductor can behave as if it had no measurable DC electrical resistivity. Currents have
been established in superconductors which, in the absence of any driving field, have nevertheless
shown no discernible decay for as long as people have had the patience to watch.
 A superconductor can behave as a perfect diamagnet. A sample in thermal equilibrium in an applied
magnetic field, provided the field is not too strong, carries electrical surface currents. These
currents give rise to an additional magnetic field that precisely cancels the applied magnetic field in
the interior of the superconductor.
 A superconductor usually behaves as if there were a gap in energy of width 2Δ centered about the
Fermi energy, in the set of allowed one-electron levels. Thus an electron of energy 𝜀 can be
accommodated by (or extracted from) a superconductor only if 𝜀 − 𝜀𝐹 exceeds Δ. The energy gap
Δ increases in size as the temperature drops, leveling off to a maximum value Δ 0 at very low
temperatures.
CRITICAL TEMPERATURE
The transition to the superconducting state is a sharp one in bulk specimens. Above a critical temperature
𝑇𝑐 the properties of the metal are completely normal; below 𝑇𝑐 , superconducting properties are displayed,
the most dramatic of which is the absence of any measurable DC electrical resistance. Measured critical
temperatures range from a few milli-degrees Kelvin up to a little over 50 K. The corresponding thermal
energy 𝑘𝐵 𝑇, varies from about 10–7 eV up to a few thousandths of an electron volt.
CLASSIFICATION OF SUPERCONDUCTORS
Superconductors can be classified in accordance with several criteria that depend on our interest in their
physical properties, on the understanding we have about them, on how expensive is cooling them or on
the material they are made of.
Based on their physical properties:

 Type I superconductors: Those having just one critical field, 𝐻𝑐 , and changing abruptly from one
state to the other when it is reached.
 Type II superconductors: Having two critical fields, 𝐻𝑐1 and 𝐻𝑐2 , being a perfect superconductor
under the lower critical field (𝐻𝑐1 ) and leaving completely the superconducting state above the
upper critical field (𝐻𝑐2 ), being in a mixed state when between the critical fields.
Based on the understanding we have about them:

 Conventional superconductors: Those that can be fully explained with the BCS theory or related
theories.
 Unconventional superconductors: Those that failed to be explained using such theories like iron
based superconductors.
This criterion is important, as the BCS theory is explaining the properties of conventional superconductors
since 1957, but on the other hand there have been no satisfactory theory to explain fully unconventional
superconductors. In most of cases type I superconductors are conventional, but there are several
exceptions as Niobium, which is both conventional and type II.
Based on their critical temperatures:

 Low-temperature superconductors or LTS: Those whose critical temperature is below 77K.
 High-temperature superconductors or HTS: Those whose critical temperature is above 77K.
This criterion is used when we want to emphasize whether or not we can cool the sample with liquid
nitrogen (whose boiling point is 77K), which is much more feasible than liquid helium (the alternative to
achieve the temperatures needed to get low-temperature superconductors).
Based on the Material:

 Some Pure elements, such as lead or mercury (but not all pure elements, as some never reach the
superconducting phase).
 Some allotropes of carbon, such as fullerenes, nanotubes, diamond or intercalated graphite.

Most superconductors made of pure elements are type I (except niobium, technetium, vanadium, silicon
and the above mentioned carbons).
 Alloys, such as Niobium-titanium (NbTi), whose superconducting properties where discovered in
1962.
 Ceramics, which include the YBCO family, which are several yttrium-barium-copper oxides,
especially YBa2Cu3O7. They are the most famous high-temperature superconductors. Magnesium di-
boride (MgB2), whose critical temperature is 39 K (2), being the conventional superconductor with
the highest known 𝑇𝑐 .
IRON-BASED SUPERCONDUCTORS
Iron-based superconductors (sometimes misleadingly called iron superconductors) are chemical
compounds (containing iron) with superconducting properties. In 2008, led by recently discovered iron
pnictide compounds (originally known as oxypnictides also called ferropnictides), they were in the first
stages of experimentation and implementation. (Previously most high-temperature superconductors were
cuprates and being based on layers of copper and oxygen sandwiched between other (typically non-metal)
substances). This new type of superconductors is based instead on conducting layers of iron and a pnictide
(typically arsenic) and seems to show promise as the next generation of high temperature
superconductors. Much of the interest is because the new compounds are very different from the cuprates
and may help lead to a theory of non-BCS-theory (Bardeen, Cooper and Schrieffer Theory)
superconductivity.
It has also been found that some iron chalcogens super-conduct; for example, doped 𝐹𝑒𝑆𝑒 can have a
critical temperature 𝑇𝑐 of 8 K at normal pressure, and 27 K under high pressure.
A subset of iron-based superconductors with properties similar to the oxypnictides, known as the 122 Iron
Arsenides, attracted attention in 2008 due to their relative ease of synthesis. The oxypnictides such as
𝐿𝑎𝑂𝐹𝑒𝐴𝑠 are often referred to as the ‘1111’ pnictides. (3)
As
Fe
La
Crystal structure of LaOFeAs (left) and FeAs layer (right) (4)
The crystalline material 𝐿𝑎𝑂𝐹𝑒𝐴𝑠, stacks iron and arsenic layers, where the electrons flow, between planes
of lanthanum 𝐿𝑎 and oxygen 𝑂 . Replacing up to 11 percent of the oxygen with fluorine improved the
compound – it became superconductive at 26 K, the team reports in the March 19, 2008 Journal of the
American Chemical Society. Subsequent research from other groups suggests that replacing the lanthanum
in LaOFeAs with other rare earth elements such as cerium, samarium, neodymium and praseodymium
leads to superconductors that work at 52 K. Compounds such as 𝑆𝑟2 𝑆𝑐𝐹𝑒𝑃𝑂3 (discovered in 2009) are
referred to as the ‘22426’ family. (as 𝐹𝑒𝑃𝑆𝑟2 𝑆𝑐𝑂3 ).

Also in 2009, it was shown that un-doped iron pnictides had a magnetic quantum critical point deriving
from competition between electronic localization and itinerancy.
MECHANISM OF SUPERCONDUCTIVITY
Modern conventional superconductors work at temperatures between absolute zero and 100 K; by
comparison, certain cuprates became superconducting at temperatures exceeding 163 K. Some people
have speculated that in cuprate superconductors the electrons are paired due to spin fluctuations that
occur around the copper ions however other models have also been proposed and at this time there is no
consensus on the actual mechanism for cuprate superconductivity. There are claims that in iron based
superconductors orbital fluctuations are far more essential. However, as in the cuprates the mechanism for
high temperature superconductivity remains unknown at this time.
On the other hand, the spin fluctuations that could glue together cuprate electrons might not be enough
for those in the iron-based materials. Instead orbital fluctuations – or variations in the location of electrons
around atoms – might also prove crucial, Haule speculates. In essence, the iron-based materials give more
freedom to electrons than cuprates do when it comes to how electrons circle around atoms. Orbital
fluctuations might play important roles in other unconventional superconductors as well, such as ones
based on uranium or cobalt, which operate closer to absolute zero, Haule conjectures. Because the iron-
based superconductors work at higher temperatures, such fluctuations may be easier to research.
However, spectroscopic measurements have shown that Haule's calculations do not describe these
materials accurately. In particular the correlated approach that he used predicts a Hubbard band that is
not seen. Further work is needed to unravel the properties of these materials.
Transition temperatures of some of the recently discovered iron based superconductors (from 2006 to
2009) are listed in the next sub-section.
LIST OF RECENTLY DISCOVERED SC’S

Following is a list of some of the recently discovered iron – based superconductors (2006 – 2009) with their
reported critical temperatures and the group that discovered it.
Compound
S. Critical Temperature
(Powder/Single References
No. 𝑻𝒄
crystals)
Y. Kamihara et al., J. Am. Chem. Soc. 128,
1 𝐿𝑎𝑂𝐹𝑒𝑃 ~5 K
10012 (2006)
T. Watanabe et al., Inorg. Chem. 46, 7719
2 𝐿𝑎𝑁𝑖𝑂𝑃 ~3 K
(2007)
𝐿𝑎 𝑂1−𝑥 𝐹𝑥− 𝐹𝑒𝐴𝑠 Y. Kamihara et al., J. Am. Chem. Soc. 130,
3 26 K
𝑥 = 0.05 − 0.12 3296 (2008)
Y. Kamihara et al., J. Am. Chem. Soc. 130,
4 𝐿𝑎 𝑂1−𝑥 𝐶𝑎𝑥2+ 𝐹𝑒𝐴𝑠 0K
3296 (2008)
2.75 K 𝑥 = 0
5 𝐿𝑎 𝑂1−𝑥 𝐹𝑥 𝑁𝑖𝐴𝑠 Z. Li et al., arXiv: 0803.2572
3.8 K 𝑥 = 0.1
2.75 K 𝑥 = 0
6 𝐿𝑎1−𝑥 𝑆𝑟𝑥 𝑂𝑁𝑖𝐴𝑠 L. Fang et al., arXiv: 0803.3978
3.7 K 𝑥 = 0.1 − 0.2
7 𝐿𝑎1−𝑥 𝑆𝑟𝑥 𝑂𝐹𝑒𝐴𝑠 25 K 𝑥 = 0.13 H.H. Wen et al., EPL 82, 17009 (2008)
8 𝐶𝑒 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 41 K 𝑥 = 0.2 G.F. Chen et al., arXiv: 0803.3790
9 𝑃𝑟 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 52 K 𝑥 = 0.11 Z.-A. Ren et al., 0803.4283
10 𝑁𝑑 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 52 K 𝑥 = 0.11 Z.-A. Ren et al., 0803.4234
11 𝐺𝑑 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 36 K 𝑥 = 0.17 P. Cheng et al., arXiv: 0804.0835

Z.-A. Ren et al., 0804.2053
12 𝑆𝑚 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 55 K 𝑥 = 0.1 − 0.2
R.H. Liu et al., arXiv: 0804.2105
No stable 𝑍𝑟𝐶𝑢𝑆𝑖𝐴𝑠
13 𝐸𝑢, 𝑇𝑚 𝑂1−𝑥 𝐹𝑥 𝐹𝑒𝐴𝑠 G.F. Chen et al., arXiv: 0803.4384
structure
M. Rotter, Marcus Tegel et al., PRB
14 𝐵𝑎𝐹𝑒2 𝐴𝑠2 ~5 K (SDW at 140 K)
78,020503 (2008)
𝐵𝑎1−𝑥 𝐾𝑥 𝐹𝑒2 𝐴𝑠2 M. Rotter, Marcus Tegel, Dirk Johrendt, PRL
15 ~38 K, 𝑇ℎ𝐶𝑟2 𝑆𝑖2
𝑥 = 0.4 101, 107006 (2008)
16 𝑆𝑟𝐹𝑒2 𝐴𝑠2 C.Krellner et al., arxiV 0806.1043
𝑆𝑟𝑥 𝐾1−𝑥 𝐹𝑒2 𝐴𝑠2
17 36.5 K Kalyan Sasmal et al., arXiv 0806.1301
𝑥 = 0.5 − 0.6
𝑆𝑟𝑥 𝐶𝑠1−𝑥 𝐹𝑒2 𝐴𝑠2
18 37.2 K Kalyan Sasmal et al., arXiv 0806.1301
𝑥 = 0.5 − 0.6
19 𝐾𝐹𝑒2 𝐴𝑠2 3.8 K
20 𝐶𝑠𝐹𝑒2 𝐴𝑠2 2.6 K
170 K (Structural,
21 𝐶𝑎𝐹𝑒2 𝐴𝑠2 N. Ni,S. Nandi et al ., PRB 78, 014523 (2008)
Magnetic Transition)
Y. Mizuguchi, F. Tomioka, S. Tsuda, T.
22 𝐹𝑒𝑆𝑒 18 K
Yamaguchi and Y. Takano, arXiv 0807.4315

Theoretical Modeling of Fe-Based SC’s

WHY 2 OR 3 BAND MODEL?
The high transition temperatures and the electronic structures of the Fe-pnictide superconductors suggest
that the pairing interaction is of electronic origin (5). First principle band structure calculations suggest that
the superconductivity in these materials is associated with the Fe-pnictide layer, and that the density of
state near the Fermi level gets its maximum contribution from the Fe – 3d orbitals namely - 3𝑑𝑥𝑦 , 3𝑑𝑦𝑧 ,
3𝑑𝑧𝑥 , 3𝑑𝑧 2 and 3𝑑𝑥 2 −𝑦 2 .
Several tight binding models for the band structure have been proposed. Cao et al. (6) used 16 localized
Wannier functions to construct a tight binding effective Hamiltonian. Kuroki et al. (7) have used a 5 orbital
tight binding model to fit the band structure near the Fermi energy. Others have introduced generic two
band models. However the relationship of these latter models to the multiple Fermi surface electron and
hole pockets found in LDA calculations was unclear until S. Raghu et al. (8) suggested a minimal 2-band
model that exhibits a Fermi surface which looks similar topologically to that obtained from these
calculations.
TWO ORBITAL PER SITE MODEL

This model has two orbitals 𝑑𝑦𝑧 , 𝑑𝑥𝑧 per site on a two dimensional square lattice of iron. As mentioned
earlier in iron arsenide layer iron atoms and arsenide atoms are not on the same plane. All iron atoms form
a plane and the arsenide atoms lie slightly above and below the plane as shown below.
𝐹𝑒 atoms (all in a
plane)
𝐴𝑠 atom (slightly
below the plane of
𝐹𝑒 atoms)
𝐴𝑠 atom (slightly
above the plane of
𝐹𝑒 atoms)
DISPERSION RELATIONS FOR TWO BAND MODEL

The tight binding part of the Hamiltonian for two orbital per site model can be written as,
†
𝐻0 = 𝜓𝑘,𝜍 𝜖+ 𝑘 − 𝜇 𝟏 + 𝜖− 𝑘 𝜏3 + 𝜖𝑥𝑦 𝑘 𝜏1 𝜓𝑘,𝜍
𝑘,𝜍
where the wave function 𝜓𝑘,𝜍 is given by,
𝐶𝑑 𝑦𝑧 ,𝑘,𝜍
𝜓𝑘,𝜍 =
𝐶𝑑 𝑥𝑧 ,𝑘,𝜍
†
𝜓𝑘,𝜍 is the annihilation operator for spin 𝜍 electrons in the two orbitals and similarly 𝜓𝑘,𝜍 is the creation
operator for spin 𝜍 electrons in the two orbitals. And,
10 | H a r s h P u r w a r ( I I S E R – K o l k a t a ) , Y S R P – 2 0 1 0
𝜖+ 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 + cos 𝑘𝑦 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦
𝜖− 𝑘 = 𝑡1 − 𝑡2 cos 𝑘𝑥 − cos 𝑘𝑦
𝜖𝑥𝑦 𝑘 = −4𝑡4 sin 𝑘𝑥 sin 𝑘𝑦
1 is the 2 × 2 identity matrix, 𝜏3 and 𝜏1 and the standard Pauli’s matrices given by,
1 0 0 1
𝜏1 = , 𝜏3 =
0 −1 1 0
𝑡𝑖 ’s are the various tight binding parameters as illustrated in Figure 2.
Figure 2: A schematic showing the hopping parameters of the two-orbital 𝒅𝒙𝒛 − 𝒅𝒚𝒛 model on a square lattice.
Here 𝒕𝟏 is a near neighbor hopping between 𝝈 – orbitals, 𝒕𝟐 is a near neighbor hopping between 𝝅 – orbitals, 𝒕𝟑 is
the second neighbor hopping between similar orbitals and 𝒕𝟒 is the second neighbor hopping between different
orbitals.
So the Hamiltonian can be rewritten as,

𝜖+ 𝑘 − 𝜇 0 𝜖 𝑘 0
𝐻0 = 𝐶𝑑†𝑦𝑧 ,𝑘,𝜍 𝐶𝑑†𝑥𝑧 ,𝑘,𝜍 + −
0 𝜖+ 𝑘 − 𝜇 0 −𝜖− 𝑘
𝑘,𝜍
0 𝜖𝑥𝑦 𝑘 𝐶𝑑 𝑦𝑧 ,𝑘,𝜍
+
𝜖𝑥𝑦 𝑘 0 𝐶𝑑 𝑥𝑧 ,𝑘,𝜍
𝜖+ 𝑘 + 𝜖− 𝑘 − 𝜇 𝜖𝑥𝑦 𝑘 𝐶𝑑 𝑦𝑧 ,𝑘,𝜍
= 𝐶𝑑†𝑦𝑧 ,𝑘,𝜍 𝐶𝑑†𝑥𝑧 ,𝑘,𝜍
𝜖𝑥𝑦 𝑘 𝜖+ 𝑘 − 𝜖− 𝑘 − 𝜇 𝐶𝑑 𝑥𝑧 ,𝑘,𝜍
𝑘,𝜍
†
= 𝜓𝑘,𝜍 𝑇𝑘 𝜓𝑘,𝜍
𝑘,𝜍
Using Bogoliubov transformation we have,
𝐶𝑑 𝑦𝑧 ,𝑘,𝜍 𝑢𝑘 −𝜍𝑣𝑘 𝛼𝑘,𝜍
𝜓𝑘,𝜍 = = 𝜍𝑣 𝑢𝑘 𝛽𝑘,𝜍
𝐶𝑑 𝑥𝑧 ,𝑘,𝜍 𝑘
⇒ 𝐶𝑑 𝑦𝑧 ,𝑘,𝜍 = 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍 & 𝐶𝑑 𝑥𝑧 ,𝑘,𝜍 = 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍

⇒ 𝐶𝑑†𝑦𝑧 ,𝑘,𝜍 = 𝑢𝑘 𝛼𝑘,𝜍
† †
− 𝜍𝑣𝑘 𝛽𝑘,𝜍 & 𝐶𝑑†𝑥𝑧 ,𝑘,𝜍 = 𝜍𝑣𝑘 𝛼𝑘,𝜍
† †
+ 𝑢𝑘 𝛽𝑘,𝜍
Now rewriting the Hamiltonian above in terms of the transformed operators 𝛼𝑘,𝜍 and 𝛽𝑘,𝜍 we get,
† †
𝐻0 = 𝜖+ 𝑘 + 𝜖− 𝑘 − 𝜇 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍
𝑘,𝜍
† †
+ 𝜖+ 𝑘 − 𝜖− 𝑘 − 𝜇 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍
𝑘,𝜍
† †
+ 𝜖𝑥𝑦 𝑘 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍
𝑘,𝜍
† †
+ 𝜖𝑥𝑦 𝑘 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍
𝑘,𝜍
Simplifying and collecting terms we have,

†
𝐻0 = 𝜖+ 𝑘 + 𝜖− 𝑘 − 𝜇 𝑢𝑘2 + 𝜖+ 𝑘 − 𝜖− 𝑘 − 𝜇 𝑣𝑘2 + 2𝜍𝜖𝑥𝑦 𝑘 𝑢𝑘 𝑣𝑘 𝛼𝑘,𝜍 𝛼𝑘,𝜍
𝑘.𝜍
†
+ 𝜖+ 𝑘 + 𝜖− 𝑘 − 𝜇 𝑣𝑘2 + 𝜖+ 𝑘 − 𝜖− 𝑘 − 𝜇 𝑢𝑘2 − 2𝜍𝜖𝑥𝑦 𝑘 𝑢𝑘 𝑣𝑘 𝛽𝑘,𝜍 𝛽𝑘,𝜍
𝑘,𝜍
† †
+ −2𝜍𝜖− 𝑘 𝑢𝑘 𝑣𝑘 + 𝜖𝑥𝑦 𝑘 𝑢𝑘2 − 𝑣𝑘2 𝛼𝑘,𝜍 𝛽𝑘,𝜍 + 𝛽𝑘,𝜍 𝛼𝑘,𝜍
𝑘,𝜍
Now we demand the coefficient of the cross terms (last term) equal to zero to get,
2𝜍𝜖− 𝑘 𝑢𝑘 𝑣𝑘 = 𝜖𝑥𝑦 𝑘 𝑢𝑘2 − 𝑣𝑘2
And from the normalization condition we already have,
𝑢𝑘2 + 𝑣𝑘2 = 1
Solving these two equations for 𝑢𝑘 and 𝑣𝑘 yields,
1 𝜖− 𝑘
𝑢𝑘 2 = 1±
2 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘
1 𝜖− 𝑘
𝑣𝑘 2 = 1∓
2 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘
Also,
𝜖𝑥𝑦 𝑘
2𝑢𝑘 𝑣𝑘 =
𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘
Substituting these values back into the Hamiltonian we get a diagonalized Hamiltonian,
𝐻0 = 2 𝑘 − 𝜇 𝛼† 𝛼
𝜖+ 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘 − 𝜇 𝛽† 𝛽
𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦
𝑘,𝜍 𝑘,𝜍 + 𝑘,𝜍 𝑘,𝜍
𝑘,𝜍 𝑘,𝜍
Representing these eigenvalues as,
𝜺± 𝟐 𝟐
𝒌 = 𝝐+ 𝒌 ± 𝝐− 𝒌 + 𝝐𝒙𝒚 𝒌 − 𝝁
† †
⇒ 𝐻0 = 𝜀𝑘+𝛼𝑘,𝜍 𝛼𝑘,𝜍 + 𝜀𝑘−𝛽𝑘,𝜍 𝛽𝑘,𝜍
𝑘,𝜍
† † 𝜀𝑘+ 0 𝛼𝑘,𝜍
= 𝛼𝑘,𝜍 𝛽𝑘,𝜍
0 𝜀𝑘− 𝛽𝑘.𝜍
𝑘,𝜍
This result can also be interpreted in a slightly different manner; we can label the two energy eigenvalues
or dispersion relations as electron and hole dispersions. We select 𝜀𝑘+ and label it as 𝜀𝑘𝑒 and similarly 𝜀𝑘− as
𝜀𝑘ℎ . Following is a three dimensional surface plot showing the electron and hole like dispersions in the two
directions 𝑘𝑥 and 𝑘𝑦 in momentum space.
Figure 3: Electron and hole like dispersions as a function of 𝒌 in momentum space for our choice of 𝝁 = 𝟏. 𝟒𝟓.
Upper curve represents 𝜺𝒆𝒌 and lower 𝜺𝒉𝒌 .
FERMI SURFACES
Fermi surfaces are constant energy surfaces. For two dimensions these can regarded as constant energy
contours or plots. Following are the Fermi contours plotted using the dispersions for the normal state
derived in the previous section,
𝜀𝑘𝑒 = 𝜀𝑘+ = 𝜖+ 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘 ≈ 0 {Red dots}
𝜀𝑘ℎ = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘 ≈ 0 {Blue dots}
taking the constant energy close to zero (may also be called zero energy plots) in the full (top left),
reduced or folded (top right) and reduced & rotated (bottom center) Brillouin zone with chemical potential
𝜇 = 1.45 and other tight binding parameters 𝑡1 = −1.0 eV, 𝑡2 = 1.3 eV and 𝑡3 = 𝑡4 = −0.85 eV. Blue
colored lines (dots) corresponds to the hole pockets and red corresponds to electron pockets.
The last figure above is the Fermi surface mapped experimentally using the data obtained from Angle
Resolved Photo-Electron Spectroscopy (ARPES) which matches the FS obtained from the theoretical
calculations shown above. The 𝛼, 𝛽 and 𝛾 surfaces indicated in the ARPES image are the hole (two
concentric circles at the center) Fermi pockets (blue) and the electron Fermi pockets (red) shown in the
adjacent figure of the FS in the reduced + rotated BZ.
BAND STRUCTURES
The corresponding (all parameters remain same) band structures for normal state in the full (top) and
reduced (bottom) Brillouin zone are as follows,
EVOLUTION OF FERMI SURFACE WITH CHEMICAL POTENTIAL
As mentioned earlier Fermi surface is a constant or zero in our case energy surface and it is very clear from
the explicit form of the obtained dispersions for 𝜀𝑘𝑒 and 𝜀𝑘ℎ that the topology of the FS is very much
dependent on the chemical potential 𝜇 which gives an indirect measure of the amount of electron or
hole doping in the system. Following are the Fermi surfaces and band structures for the proposed two
band model for various values of chemical potential 𝜇 .
Fermi surfaces in full Brillouin zone for 𝝁 = (top left to right) 𝟏. 𝟐𝟓, 𝟏. 𝟑𝟓, 𝟏. 𝟒𝟓; (bottom left to right) 𝟏. 𝟓𝟓, 𝟏. 𝟔𝟓
and 𝟏. 𝟕𝟓. Blue colored lines (dots) correspond to hole pockets 𝜺𝒉𝒌 ≈ 𝟎 and red to electron pockets 𝜺𝒆𝒌 ≈ 𝟎 .
And these fold to give,
Fermi surfaces in folded or reduced Brillouin zone for 𝝁 = (top left to right) 𝟏. 𝟐𝟓, 𝟏. 𝟑𝟓, 𝟏. 𝟒𝟓; (bottom left to
right) 𝟏. 𝟓𝟓, 𝟏. 𝟔𝟓 and 𝟏. 𝟕𝟓. Color convention remains same.
Corresponding band structures does not change topologically but due to change in the chemical potential
the Fermi level changes and it appears as if the whole band structure shifts down (up) as 𝜇 is increased
(decreased).
Band structures in the full Brillouin zone for same values of chemical potential as mentioned above. Color codes
also remain same.
Similarly in the folded Brillouin zone,
Band structures in the reduced or folded Brillouin zone for same values of chemical potential as mentioned above.
Color codes also remain same.
CALCULATION OF SPIN SUSCEPTIBILITY IN NORMAL STATE

Spin susceptibility 𝜒 for the tight binding model (8) can be written as,
𝛽
𝜒𝑠𝑡 𝑞, 𝑖Ω = 𝑑𝜏𝑒 𝑖Ωτ Tτ Ss −q, τ . St q, 0
0
Due to the existence of two degenerate orbitals in the model, the spin susceptibility also has two orbital
indices 𝑠 and 𝑡. Here,
1 †
𝑆𝑠 𝑞 = 𝜓𝑠𝛼 𝑘 + 𝑞 𝜍𝛼𝛽 𝜓𝑠𝛽 𝑘
2
𝑘
is the spin operator for the orbital labeled by 𝑠.
The physical spin susceptibility is given by,
𝜒𝑆 𝑞, 𝑖Ω = 𝜒𝑠𝑡 𝑞, 𝑖Ω
𝑠,𝑡
The one loop contribution to the spin susceptibility can be obtained as,
𝑇
𝜒𝑆 𝑞, 𝑖Ω = − Tr 𝐺 𝑘 + 𝑞, 𝑖𝜔𝑛 + 𝑖Ω 𝐺 𝑘, 𝑖𝜔𝑛
2𝑁
𝑘,𝜔 𝑛
1 𝑘 + 𝑞, 𝜈 𝑘, 𝜈 ′ 2
𝜒𝑆 𝑞, 𝑖Ω = − 𝑛 𝐸 − 𝑛𝐹 𝐸𝜈 ′ ,𝑘
2𝑁 ′
𝑖Ω + 𝐸𝜈,𝑘+𝑞 − 𝐸𝜈 ′ ,𝑘 𝐹 𝜈,𝑘+𝑞
𝑘,𝜈,𝜈
Here 𝐸𝜈,𝑘 , 𝜈 = ±1 is the eigenvalue of the upper and lower band of the dispersions derived above
and 𝑘, 𝜈 is the corresponding normalized eigenvector. 𝑁 is the total no. of integration or summation
points and 𝑛𝐹 𝐸𝜈,𝑘 is the Fermi distribution function given by,
1
𝑛𝐹 𝐸 =
exp 𝛽𝐸 + 1
with 𝛽 = 1 𝑘𝐵 𝑇 where 𝑘𝐵 is the Boltzmann constant and 𝑇 is the temperature.
The eigenvalues have already been calculated in the above sections,
𝐸+1,𝑘 = 𝜀𝑘+ = 𝜖+ 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘 −𝜇
𝐸−1,𝑘 = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

2 𝑘 −𝜇
The eigenvectors were calculated using Wolfram Mathematica and then were normalized to give,
𝜖− 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘
𝑘, +1 = 𝑁+1 ,1
𝜖𝑥𝑦 𝑘
𝜖− 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘
𝑘, −1 = 𝑁−1 ,1
𝜖𝑥𝑦 𝑘
with 𝑁+1 and 𝑁−1 being the normalization constants given by,
2 𝑘
𝜖𝑥𝑦
𝑁+1 = 2
𝜖− 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘 2 𝑘
+ 𝜖𝑥𝑦
2 𝑘
𝜖𝑥𝑦
𝑁−1 = 2
𝜖− 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘 2 𝑘
+ 𝜖𝑥𝑦
Following plot shows the variation of real part of static 𝜔 = 0 spin susceptibility with the wave vector
𝑞 for 𝜇 = 1.45 at 100 deg. K, where one can see the structure associated with the various nesting points
and density of state features. For the particular choice of parameters, the largest value of 𝜒𝑆 𝑞, 0 occurs
around 𝑞 = 𝜋, 0 , which suggests a transition to an anti-ferromagnetic ordered phase at some critical
interaction strength. This is also in agreement with the band structure calculations (9) (10).
Figure 4: Showing variation of real part of static spin susceptibility 𝝌𝑺 𝒒, 𝟎 as a function of wave vector (q) for
𝝁 = 𝟏. 𝟒𝟓 at 𝟏𝟎𝟎 deg. K.
Figure 5: Variation of Real part of SSS 𝝌𝑺 with 𝝁 for three different wave vectors 𝒒 as indicated in the figure.
As could be seen in the figure above there is a sudden change in the static spin susceptibility for 𝑞 = 0,0
at 𝜇 close to 1.2 which corresponds to the onset of the electron Fermi pockets. When the chemical
potential is increased further, the Fermi level gets closer to the Van Hove singularity and the SSS increases
gradually for all the three wave vectors shown.
Study of Spin Density Waves

GENERAL DISCUSSION ON SPIN DENSITY WAVES
The spin density wave is an anti-ferromagnetic ground state of metals for which the density of the
conduction electron spins is spatially modulated. In conventional anti-ferromagnets like 𝑀𝑛𝐹2 the
magnetic moments have opposite orientation and are located at two crystallographic sub-lattices. On the
contrary the SDW is a many particle phenomenon of an itinerant magnetism which is not fixed to the
crystal lattice. SDW are observed in metals and alloys; most prominent is chromium and its alloys. The
SDW also occurs as ground state in strongly anisotropic systems, for example the one dimensional organic
conductors.
In analogy to the magnetic order of anti-ferromagnets below Neil temperature, the electron gas becomes
unstable for temperatures below an ordering temperature 𝑇𝑆𝐷𝑊 and enters a collectively ordered ground
state of an itinerant anti-ferromagnet. The reason of the instability of the electron gas at the transition to
the SDW ground state is the so-called nesting of the Fermi surface.
In a metal the density of the conduction electrons with spin ↑ and with spin ↓ is the same everywhere; the
spatial variation of the total charge density is given by,
𝜌 𝒓 = 𝜌↑ 𝒓 + 𝜌↓ 𝒓
and only reflects the periodicity of the crystal lattice. The development of a SDW violates the translational
invariance; now the charge density 𝜌↑ ↓ has a sinusoidal modulation,
1
𝜌↑ ↓ 𝒓 = 𝜌0 𝒓 1 ± 𝜍0 cos 𝑸. 𝒓
2
with 𝜍0 the amplitude and 𝑸 the wave vector of the SDW. The wavelength 𝜆 = 2𝜋 𝑄 of SDW is
determined by the Fermi surface of the conduction electrons and in general not a multiple of (i.e.
commensurate with) the lattice period 𝐿. In fact, the ratio 𝑛𝜆 𝐿 can change with temperature, external
pressure, doping and other parameters.
Figure 6: The change of magnetic moment with distance along x direction for the
commensurate anti-ferromagnetism 𝑸 = 𝝅, 𝝅 .
For the understanding of a SDW, the nesting of the Fermi surface is essential. This describes the property
of the reciprocal (momentum) space to map parts of the Fermi surface with electron or hole character on
top of each other by translation with the wave vector 𝑄. The case is most obvious for one dimension,
where the Fermi surface consists of two parallel planes at ±𝑘𝐹 . In two or three dimensions a complete
nesting by just a single 𝑄-vector is not possible any more, but different parts of the Fermi surface can be
mapped by different 𝑄 vectors in a more or less perfect way.
The spatial modulation of the electron spin density leads to a superstructure, and an energy gap 2Δ 𝑇
opens at the Fermi energy; the gap value increases with decreasing temperature the same way as the
magnetization. The electrical resistivity exhibits a semiconducting behavior below 𝑇𝑆𝐷𝑊 . A typical example
of a one-dimensional metal which undergoes a SDW transition is the Bechgaard salt 𝑇𝑀𝑇𝑆𝐹 2 𝑃𝐹6 .
NESTING OF FERMI SURFACE

We say that the Fermi surface is completely nested if translating all the points in the Full BZ by the nesting
vector, 𝜋, 0 here, does not change the FS topologically that is to say, that the translational symmetry of
the FS is maintained when it is translated by the nesting vector. This could be restated in terms of electron
and hole pockets as, translating the hole pocket by the nesting vector maps it completely on the electron
pocket and vice versa thus preserving the symmetry. It can easily be seen that the nested points on the FS
are the points which satisfy the following condition with 𝑄 as nesting vector 𝜋, 0 for the 2 band model,
𝑒
𝜀𝑘+𝑄 = 𝜀𝑘ℎ nested hole pockets
ℎ
𝜀𝑘+𝑄 = 𝜀𝑘𝑒 nested electron pockets
Also these points satisfy, 𝜀𝑘ℎ ≈ 0 or 𝜀𝑘𝑒 ≈ 0 so as to lie on the FS (or zero energy surface).
Showing nesting of Fermi surface for 𝝁 = 𝟏. 𝟓𝟑 & Actual nested points of the Fermi surface in FBZ for
𝚫𝑺𝑫𝑾 = 𝟎. 𝟎𝟐 eV. Red dots represent the normal FS as 𝝁 = 𝟏 . 𝟓𝟑 & 𝚫𝑺𝑫𝑾 = 𝟎. 𝟎𝟐 eV. Red dots represent
shown in figures above in the FBZ and Blue dots show the the nested electron pockets and blue dots represent
translated points of the FS by the nesting vector 𝛑, 𝟎 . the nested hole pockets.
Folding or to be very specific translation of the points outside the 1 st BZ boundary by an appropriate vector
so as to transfer all of them inside the BZ, which always is not same as folding results in the following
pattern of the nested points.
Figure 7: Nested points of the FS in the RBZ for 𝝁 = 𝟏. 𝟓𝟑 and 𝚫𝑺𝑫𝑾 = 𝟎. 𝟎𝟐 eV. Again blue dots represent the
nested hole pockets and red represent the nested electron pockets.
DERIVATION OF METALLIC SPIN DENSITY WAVE STATE IN FE – BASED SC’S

The Hamiltonian for the two bands per site model in spin density wave (SDW) state can be written as,
† † † †
𝐻𝑆𝐷𝑊 = 𝜀𝑘𝑒 𝐶𝑘,𝜍 𝐶𝑘,𝜍 + 𝜀𝑘ℎ 𝑓𝑘,𝜍 𝑓𝑘,𝜍 + Δ𝑆𝐷𝑊 𝐶𝑘,𝜍 𝑓𝑘+𝑄,𝜍 + 𝑓𝑘+𝑄,𝜍 𝐶𝑘,𝜍
𝑘,𝜍 𝑘,𝜍
† ℎ † † †
+ 𝜀𝑘𝑒 𝐶𝑘+𝑄,𝜍 𝐶𝑘+𝑄,𝜍 + 𝜀𝑘 𝑓𝑘+𝑄,𝜍 𝑓𝑘+𝑄,𝜍 + ΔSDW 𝐶𝑘+𝑄,𝜍 𝑓𝑘,𝜍 + 𝑓𝑘,𝜍 𝐶𝑘+𝑄,𝜍
𝑘,𝜍 𝑘,𝜍
where 𝐶𝑘,𝜍 , 𝐶𝑘+𝑄,𝜍 , 𝑓𝑘,𝜍 and 𝑓𝑘+𝑄,𝜍 are the annihilation operators. 𝐶𝑘,𝜍 destroys an electron with
the wave vector 𝑘 and spin 𝜍 while 𝑓𝑘,𝜍 destroys a hole with wave vector 𝑘 and spin 𝜍. Similarly we have
four creation operators which are essentially the complex conjugate of the annihilation operators. 𝜀𝑘𝑒 and
𝜀𝑘ℎ are as derived earlier in the previous section,
𝜀𝑘𝑒 = 𝜀𝑘+ = 𝜖+ 𝑘 + 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘 − 𝜇………… 1
𝜀𝑘ℎ = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

2 𝑘 − 𝜇………… 2
where,
𝜖+ 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 + cos 𝑘𝑦 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦
𝜖− 𝑘 = − 𝑡1 − 𝑡2 cos 𝑘𝑥 − cos 𝑘𝑦
𝜖𝑥𝑦 𝑘 = −4𝑡4 sin 𝑘𝑥 sin 𝑘𝑦
𝑡𝑖 ’s are the tight binding parameters (real and constant) as stated earlier.
It is not very important at this point of time to explicitly write the expressions of 𝜀𝑘𝑒 and 𝜀𝑘ℎ , which are also
functions of wave vector, 𝑘. However, it is important to note that 𝜀𝑘𝑒 and 𝜀𝑘ℎ are such that,
𝜀𝑘𝑒 = 𝜀𝑘+𝑄
𝑒
𝑎𝑛𝑑 𝜀𝑘ℎ = 𝜀𝑘+𝑄
ℎ
with 𝑄 being the nesting vector equal to 𝜋, 0 or 0, 𝜋 .
The above Hamiltonian can be expressed in a matrix form as,

†
𝐻𝑆𝐷𝑊 = 𝜓𝑘,𝜍 𝐻𝑘 𝜓𝑘,𝜍
𝑘,𝜍
with
𝐶𝑘,𝜍
𝑓𝑘,𝜍
𝜓𝑘,𝜍 =
𝐶𝑘+𝑄,𝜍
𝑓𝑘+𝑄,𝜍
𝜀𝑘𝑒 0 0 Δ𝑆𝐷𝑊
0 𝜀𝑘ℎ Δ𝑆𝐷𝑊 0
𝐻𝑘 =
0 Δ𝑆𝐷𝑊 𝜀𝑘𝑒 0
Δ𝑆𝐷𝑊 0 0 𝜀𝑘ℎ
Now, the electron and hole like dispersions can be rewritten as,
𝜀𝑘𝑒 = 𝜀 𝑛𝑛 𝑘 + 𝜀𝑒𝑛 𝑘
𝜀𝑘ℎ = 𝜀 𝑛𝑛 𝑘 + 𝜀ℎ𝑛 𝑘
where 𝜀 𝑛𝑛 𝑘 is the contribution to the energies, 𝜀𝑘𝑒 and 𝜀𝑘ℎ , coming from the non-nested
portions/regions of the Fermi surface. Similarly 𝜀𝑒𝑛 𝑘 and 𝜀ℎ𝑛 𝑘 are the contributions to 𝜀𝑘𝑒 and 𝜀𝑘ℎ from
the nested regions of the FS respectively. These are functions of wave vector, 𝑘 and also depend on the
tight binding parameters and may be expressed as follows,
𝜀 𝑛𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑦 − 𝜇
𝜀+𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 + 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘
𝜀−𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

2 𝑘
And similarly,
𝜀𝑘𝑒 = 𝜀 𝑛𝑛 𝑘 − 𝜀ℎ𝑛 𝑘
𝜀𝑘ℎ = 𝜀 𝑛𝑛 𝑘 − 𝜀𝑒𝑛 𝑘
Now the above Hamiltonian 𝐻𝑘 can be rewritten as,
𝜀 𝑛𝑛 𝑘 + 𝜀𝑒𝑛 𝑘 0 0 Δ𝑆𝐷𝑊
0 𝜀 𝑘 + 𝜀ℎ𝑛 𝑘
𝑛𝑛
Δ𝑆𝐷𝑊 0
𝐻𝑘 =
0 Δ𝑆𝐷𝑊 𝜀 𝑛𝑛 𝑘 − 𝜀ℎ𝑛 𝑘 0
Δ𝑆𝐷𝑊 0 0 𝜀 𝑛𝑛 𝑘 − 𝜀𝑒𝑛 𝑘
Diagonalizing the Hamiltonian in the mean field approximation using Bogoliubov transformation,
𝑐
𝐶𝑘,𝜍 −𝑢𝑘 0 0 𝑣𝑘 𝛾𝑘,𝜍
𝑐
𝑓𝑘,𝜍 0 𝛼𝑘 𝛽𝑘 0 𝛿𝑘,𝜍
𝜓𝑘,𝜍 = = 𝑣
𝐶𝑘+𝑄,𝜍 0 −𝛽𝑘 𝛼𝑘 0 𝛿𝑘,𝜍
𝑓𝑘+𝑄,𝜍 𝑣𝑘 0 0 𝑢𝑘 𝑣
𝛾𝑘,𝜍
Functions 𝑢𝑘 and 𝑣𝑘 are real and symmetric in the momentum space 𝑢−𝑘 = 𝑢𝑘 , 𝑣−𝑘 = 𝑣𝑘 and they fulfill
the normalization condition,
𝑢𝑘2 + 𝑣𝑘2 = 1
Same goes for 𝛼𝑘 and 𝛽𝑘 .
Rewriting we have,
𝑐 𝑣 † 𝑐 † 𝑣 †
𝐶𝑘,𝜍 = −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍 ⟹ 𝐶𝑘,𝜍 = −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍
𝑐 𝑣 † 𝑐 † 𝑣 †
𝑓𝑘,𝜍 = 𝛼𝑘 𝛿𝑘,𝜍 + 𝛽𝑘 𝛿𝑘,𝜍 ⟹ 𝑓𝑘,𝜍 = 𝛼𝑘 𝛿𝑘,𝜍 + 𝛽𝑘 𝛿𝑘,𝜍
𝑐 𝑣 † 𝑐 † 𝑣 †
𝐶𝑘+𝑄,𝜍 = −𝛽𝑘 𝛿𝑘,𝜍 + 𝛼𝑘 𝛿𝑘,𝜍 ⟹ 𝐶𝑘+𝑄,𝜍 = −𝛽𝑘 𝛿𝑘,𝜍 + 𝛼𝑘 𝛿𝑘,𝜍
𝑐 𝑣 † 𝑐 † 𝑣 †
𝑓𝑘+𝑄,𝜍 = 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍 ⟹ 𝑓𝑘+𝑄,𝜍 = 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍
To calculate 𝑢𝑘 , 𝑣𝑘 , 𝛼𝑘 and 𝛽𝑘 we rewrite the Hamiltonian in terms of the transformed operators to get,
𝑐 † 𝑣 † 𝑐 𝑣
𝐻𝑆𝐷𝑊 = 𝜀 𝑛𝑛 𝑘 + 𝜀𝑒𝑛 𝑘 −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍 −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍
𝑘,𝜍
† †
+ 𝜀 𝑛𝑛 𝑘 + 𝜀ℎ𝑛 𝑘 𝑐
𝛼𝑘 𝛿𝑘,𝜍 𝑣
+ 𝛽𝑘 𝛿𝑘,𝜍 𝑐
𝛼𝑘 𝛿𝑘,𝜍 𝑣
+ 𝛽𝑘 𝛿𝑘,𝜍
𝑘,𝜍
† †
+ 𝜀 𝑛𝑛 𝑘 − 𝜀ℎ𝑛 𝑘 𝑐
−𝛽𝑘 𝛿𝑘,𝜍 𝑣
+ 𝛼𝑘 𝛿𝑘,𝜍 𝑐
−𝛽𝑘 𝛿𝑘,𝜍 𝑣
+ 𝛼𝑘 𝛿𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 † 𝑐 𝑣
+ 𝜀 𝑛𝑛 𝑘 − 𝜀𝑒𝑛 𝑘 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 † 𝑐 𝑣
+ Δ𝑆𝐷𝑊 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍 −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 † 𝑐 𝑣
+ Δ𝑆𝐷𝑊 −𝛽𝑘 𝛿𝑘,𝜍 + 𝛼𝑘 𝛿𝑘,𝜍 𝛼𝑘 𝛿𝑘,𝜍 + 𝛽𝑘 𝛿𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 † 𝑐 𝑣
+ Δ𝑆𝐷𝑊 𝛼𝑘 𝛿𝑘,𝜍 + 𝛽𝑘 𝛿𝑘,𝜍 −𝛽𝑘 𝛿𝑘,𝜍 + 𝛼𝑘 𝛿𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 † 𝑐 𝑣
+ Δ𝑆𝐷𝑊 −𝑢𝑘 𝛾𝑘,𝜍 + 𝑣𝑘 𝛾𝑘,𝜍 𝑣𝑘 𝛾𝑘,𝜍 + 𝑢𝑘 𝛾𝑘,𝜍
𝑘,𝜍
Simplifying we get,
𝑐 † 𝑐
𝐻𝑆𝐷𝑊 = 𝜀 𝑛𝑛 𝑘 + 𝜀𝑒𝑛 𝑘 𝑢𝑘2 + 𝜀 𝑛𝑛 𝑘 − 𝜀𝑒𝑛 𝑘 𝑣𝑘2 − 2ΔSDW 𝑢𝑘 𝑣𝑘 𝛾𝑘,𝜍 𝛾𝑘,𝜍
𝑘,𝜍
𝑣 † 𝑣
+ 𝜀 𝑛𝑛 𝑘 + 𝜀𝑒𝑛 𝑘 𝑣𝑘2 + 𝜀 𝑛𝑛 𝑘 − 𝜀𝑒𝑛 𝑘 𝑢𝑘2 + 2ΔSDW 𝑢𝑘 𝑣𝑘 𝛾𝑘,𝜍 𝛾𝑘,𝜍
𝑘,𝜍
† 𝑐
+ 𝜀 𝑛𝑛 𝑘 + 𝜀ℎ𝑛 𝑘 𝛼𝑘2 + 𝜀 𝑛𝑛 𝑘 − 𝜀ℎ𝑛 𝑘 𝛽𝑘2 − 2ΔSDW 𝛼𝑘 𝛽𝑘 𝛿𝑘,𝜍
𝑐
𝛿𝑘,𝜍
𝑘,𝜍
† 𝑣
+ 𝜀 𝑛𝑛 𝑘 + 𝜀ℎ𝑛 𝑘 𝛽𝑘2 + 𝜀 𝑛𝑛 𝑘 − 𝜀ℎ𝑛 𝑘 𝛼𝑘2 + 2ΔSDW 𝛼𝑘 𝛽𝑘 𝛿𝑘,𝜍
𝑣
𝛿𝑘,𝜍
𝑘,𝜍
𝑐 † 𝑣 𝑣 † 𝑐
+ −2𝜀𝑒𝑛 𝑘 𝑢𝑘 𝑣𝑘 + Δ𝑆𝐷𝑊 𝑣𝑘2 − 𝑢𝑘2 𝛾𝑘,𝜍 𝛾𝑘,𝜍 + 𝛾𝑘,𝜍 𝛾𝑘,𝜍
𝑘,𝜍
† 𝑣 † 𝑐
+ 2𝜀ℎ𝑛 𝑘 𝛼𝑘 𝛽𝑘 + Δ𝑆𝐷𝑊 𝛽𝑘2 − 𝛼𝑘2 𝑐
𝛿𝑘,𝜍 𝛿𝑘,𝜍 𝑣
+ 𝛿𝑘,𝜍 𝛿𝑘,𝜍
𝑘,𝜍
Putting the coefficient of non-diagonal term (last two terms) to zero we have,
Δ𝑆𝐷𝑊 𝑢𝑘2 − 𝑣𝑘2 = −2𝜀𝑒𝑛 𝑘 𝑢𝑘 𝑣𝑘
Δ𝑆𝐷𝑊 𝛼𝑘2 − 𝛽𝑘2 = 2𝜀ℎ𝑛 𝑘 𝛼𝑘 𝛽𝑘
And from the normalization condition we have,
𝑢𝑘2 + 𝑣𝑘2 = 1
𝛼𝑘2 + 𝛽𝑘2 = 1
Solving for 𝑢𝑘 and 𝑣𝑘 from the above equations we get,
2
1 𝜀𝑒𝑛 𝑘
𝑢𝑘 = 1∓
2 2
𝜀𝑒𝑛 𝑘 + Δ2𝑆𝐷𝑊
2
1 𝜀𝑒𝑛 𝑘
𝑣𝑘 = 1±
2 2
Also,
Δ𝑆𝐷𝑊
2𝑢𝑘 𝑣𝑘 =
2
And solving for 𝛼𝑘 and 𝛽𝑘 we get,
2
1 𝜀ℎ𝑛 𝑘
|𝛼𝑘 = 1±
2 2
𝜀ℎ𝑛 𝑘 + Δ2𝑆𝐷𝑊
2
1 𝜀ℎ𝑛 𝑘
𝛽𝑘 = 1∓
2 2
Also,
Δ𝑆𝐷𝑊
2𝛼𝑘 𝛽𝑘 =
2
Using these values of 𝑢𝑘 , 𝑣𝑘 , 𝛼𝑘 , 𝛽𝑘 and rewriting the Hamiltonian we get,

2 † 𝑐 2 † 𝑣
𝐻𝑆𝐷𝑊 = 𝜀𝑘𝑛𝑛 − 𝜀𝑒𝑛 𝑘 + Δ2𝑆𝐷𝑊 𝑐
𝛾𝑘,𝜍 𝛾𝑘,𝜍 + 𝜀𝑘𝑛𝑛 + 𝜀𝑒𝑛 𝑘 + Δ2𝑆𝐷𝑊 𝑣
𝛾𝑘,𝜍 𝛾𝑘,𝜍
𝑘,𝜍 𝑘,𝜍
2 † 𝑐 2 † 𝑣
+ 𝜀𝑘𝑛𝑛 − 𝜀ℎ𝑛 𝑘 + Δ2𝑆𝐷𝑊 𝑐
𝛿𝑘,𝜍 𝛿𝑘,𝜍 + 𝜀𝑘𝑛𝑛 + 𝜀ℎ𝑛 𝑘 + Δ2𝑆𝐷𝑊 𝑣
𝛿𝑘,𝜍 𝛿𝑘,𝜍
𝑘,𝜍 𝑘,𝜍
where,
𝜀𝑘𝑛𝑛 = 𝜀 𝑛𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑦 − 𝜇
𝜀𝑒𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 + 𝜖−2 𝑘 + 𝜖𝑥𝑦
2 𝑘
𝜀ℎ𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

2 𝑘
The four obtained eigenvalues or quasi particle energies in spin density wave state can be summarized as,
𝟐
𝑬𝑺𝑫𝑾
𝒆± 𝒌 = 𝜺𝒏𝒏
𝒌 ± 𝜺𝒏𝒆 𝒌 + 𝚫𝟐𝑺𝑫𝑾
𝟐
𝑬𝑺𝑫𝑾
𝒉± 𝒌 = 𝜺𝒏𝒏
𝒌 ± 𝜺𝒏𝒉 𝒌 + 𝚫𝟐𝑺𝑫𝑾
COUPLED STATE (SDW + SC)

So far I had derived the quasi-particle energies using the 2-band model in the normal state and in spin
density wave state. But in general in superconducting systems we have either normal state or spin density
wave state or the superconducting state depending on the temperature. Whereas it has been observed
that in most Iron based superconductors both SDW and SC states can coexist within a temperature range
for some specified parameters. So for the two band model one can construct the Hamiltonian for the
coupled state. And then the quasi-particle energies and the temperature dependence of the gap could be
derived. This part couldn’t be completed due to shortage of time.
FERMI SURFACES IN THE SPIN DENSITY WAVE STATE
Fermi surfaces or contours in spin density wave state are as shown below for two different values of
chemical potentials 𝜇 = 1.45 & 1.53 in the reduced Brillouin zone taking the spin density wave gap
Δ𝑆𝐷𝑊 equal to 0.02 eV. It can be seen from the results derived above that the quasi particle energies in
SDW state,
2
𝐸𝑒𝑆𝐷𝑊
± 𝑘 = 𝜀𝑘𝑛𝑛 ± 𝜀𝑒𝑛 𝑘 + Δ2𝑆𝐷𝑊
2
𝐸ℎ𝑆𝐷𝑊
± 𝑘 = 𝜀𝑘𝑛𝑛 ± 𝜀ℎ𝑛 𝑘 + Δ2𝑆𝐷𝑊
depend on the temperature through Δ𝑆𝐷𝑊 and on the extent of nesting of the Fermi surface.
In both the figures below only two of the electron pockets are gapped. This is because only those two are
nested in the reduced BZ and so are gapped. The extent of nesting of the FS is as shown in the above
section for 𝜇 = 1.53 in the RBZ.
The spin density wave gap is zero in the non-nested regions and it only contributes to the quasi particle
energy in SDW state in the nested regions. So the portions of the FS which are nested have higher quasi
particle energies (or to be specific the absolute value of energy is higher) than the non nested portions due
to the addition of the SDW gap and as a result of this they do not show up on the FS (constant energy
contour) and it seems as if the FS is gapped in those regions. This can be clearly seen comparing the
following figure with Figure 7.
Fermi surfaces in the spin density wave state for 𝚫𝑺𝑫𝑾 = 𝟎. 𝟎𝟐 eV and 𝝁 = 𝟏. 𝟒𝟓 (left) & 𝟏. 𝟓𝟑 (right). Red and
blue dots represent the hole and electron pockets respectively. The inset in both figures shows a magnified view
of the electron pockets where gaps could be clearly seen. One can compare the figure on the right with the figure
above showing nested regions of the FS in the reduced BZ for 𝝁 = 𝟏. 𝟓𝟑 & 𝚫𝑺𝑫𝑾 = 𝟎. 𝟎𝟐 eV.
SOLUTION OF GAP EQUATION IN SDW STATE

The band gap Δ𝑆𝐷𝑊 equation for spin density wave state as derived in (11) can be written as,
− +
1 𝛽𝐸𝑘𝑒 1 𝛽𝐸𝑘𝑒
ΔSDW = −2𝑈𝑖𝑛𝑡𝑒𝑟 Δ𝑆𝐷𝑊 𝑒 − tanh + 𝑒 + tanh
𝐸𝑘 2 𝐸𝑘 2
𝑘
− +
1 𝛽𝐸𝑘ℎ 1 𝛽𝐸𝑘ℎ
+ Δ𝑆𝐷𝑊 − tanh + ℎ + tanh
𝐸𝑘ℎ 2 𝐸𝑘 2
𝑘
Here, in the nested region we have,
ℎ 2
±
𝐸𝑘𝑒 ℎ
=± 𝜀𝑘𝑒 + Δ2𝑆𝐷𝑊
whereas in the non nested region we have,
±
𝐸𝑘𝑒 ℎ
= 𝜀𝑘𝑒 ℎ
±
These simplified forms of 𝐸𝑘𝑒 ℎ are obtained, assuming that there is perfect/complete nesting of the Fermi
surface in which case 𝜀𝑘𝑛𝑛 = 0 and so 𝜀𝑘𝑒 ℎ = 𝜀𝑒𝑛 ℎ 𝑘 .
The above spin density wave gap equation gives the temperature dependence of the band gap or SDW gap
through 𝛽 which is equal to 1 𝑘𝐵 𝑇, 𝑘𝐵 being the Boltzmann constant in eV/ 𝑜 K and 𝑇 is the temperature
in 𝑜 𝐾. In this equation the summation over 𝑘 is carried out close to the Fermi surface and in the region
which is nested and lies inside the reduced BZ. In the non-nested region Δ𝑆𝐷𝑊 is taken to be zero. The
constant outside the summation 𝑈𝑖𝑛𝑡𝑒𝑟 is inter – orbital interaction potential.
Following is the temperature dependence of the spin density wave gap for chemical potential 𝜇 = 1.53
and 𝑈𝑖𝑛𝑡𝑒𝑟 = −0.34 eV.
Figure 8: Spin density wave gap versus temperature for 𝝁 = 𝟏. 𝟓𝟑 and 𝑼𝒊𝒏𝒕𝒆𝒓 = −𝟎. 𝟑𝟒 eV. It can be seen that the
critical temp. for SDW state for such a system is close to 160 deg. K.
Following graph shows the variation of SDW gap and critical temperature for various values of the chemical
potential. Chemical potential changes the extent of nesting of the Fermi surface as explained above due to
which the number of integration or summation points change which in turn changes gap as well as 𝑇𝑐𝑆𝐷𝑊 .
Figure 9: SDW gap versus Temperature (T) for various values of 𝝁 as indicated.
CALCULATION OF SPIN SUSCEPTIBILITY IN SPIN DENSITY WAVE STATE

The main concept of calculation of static spin susceptibility in the spin density wave state remains same as
explained above in the previous section for the normal state. In the formula for spin susceptibility,
1 𝑘 + 𝑞, 𝜈 𝑘, 𝜈 ′ 2
𝜒𝑆 𝑞, 𝑖Ω = − 𝑛 𝐸 − 𝑛𝐹 𝐸𝜈 ′ ,𝑘
2𝑁 ′
𝑖Ω + 𝐸𝜈,𝑘+𝑞 − 𝐸𝜈 ′ ,𝑘 𝐹 𝜈,𝑘+𝑞
𝑘,𝜈,𝜈
Here 𝑘, 𝜈 is the eigenvector of the 4 × 4 Hamiltonian defined above for the SDW state. As we have four
eigen vectors here 𝜈 can take values -2, -1, 1, and 2 (just convention). 𝐸𝜈,𝑘 is the corresponding eigenvalue.
𝑁 and 𝑛𝐹 remain same – number of summation points and Fermi function. The summation here in SDW
state is carried out only for those values of 𝑘 which nest. This again makes 𝜒𝑆 dependent on the extent of
nesting of the FS.
Due to the shortage of time this calculation couldn’t be completed and verified to an extent, so that it
could be presented here with a proper explanation of the observed phenomena.
Works Cited
1. Ashcroft, Neil W. and Mermin, N. David. Solid State Physics. [ed.] Dorothy Garbose Crane. College
Edition. s.l. : Harcourt College Publisher, 1976. pp. 725-755. ISBN: 0030839939.
2. Superconductivity at 39 K in magnesium diboride. Nagamatsu, Jun, et al. s.l. : Nature, February 5, 2001,
Nature, Vol. 410, pp. 63-64. doi:10.1038/35065039.
3. Iron-based superconductor. Wikipedia, the free encyclopedia. [Online] wikipedia.org.

http://en.wikipedia.org/.
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without fluorine doping. Ren, Zhi-An, et al. 2008, Euro Physics Letters, Vol. 83. doi: 10.1209/0295-
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arXiv, March 18, 2008. arXiv: 0803.2703.
6. Cao, Chao, Hirschfeld, P. J. and Cheng, Hai-Ping. Proximity of antiferromagnetism and superconductivity
in LaO1−xFxFeAs: effective Hamiltonian from ab initio studies. s.l. : arXiv, May 1, 2008. arXiv: 0803.3236v2.
7. Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor.
Kuroki, Kazuhiko, et al. s.l. : IOP Publishing Ltd & Deutsche Physikalische Gesellschaft, February 27, 2009,
New Journal of Physics, pp. 1-8. doi: 10.1088/1367-2630/11/2/025017.
8. Minimal two-band model of the superconductivity iron oxypnictides. Raghu, S., et al. s.l. : The American
Physical Society, May 8, 2008, Physical Review B, Vol. 77, pp. 1-4. doi: 10.1103/PhysRevB.77.220503.
9. Enhanced Orbital Degeneracy in Momentum Space for LaOFeAs. Zhang, Hai-Jun, et al. Beijing : s.n.,
2009, Chinese Physics Letters, Vol. 26. doi: 10.1088/0256-307X/26/1/017401.
10. Unconventional Superconductivity with a Sign Reversal in the Order Parameter of LaFeAsO1-xFx. Mazin,
I. I., et al. July 29, 2008, Physical Review Letters, Vol. 101, pp. 1-4. doi: 10.1103/PhysRevLett.101.057003.
11. Ghosh, Haranath. Elementary and collective excitations as probe for order parameter symmetry in Fe-
based superconductors. [Unpublished work]. Indore, M.P, India : s.n., April 13, 2010. pp. 1-2.
12. Dirac cone in Iron based superconductors. Hasan, M. Zahid and Bernevig, B. Andrei. 27, Princeton :
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Appendix
FORTRAN CODES
The following FORTRAN-90 code generates data files (‘prog6_1.dat’ & ‘prog6_2.dat’) for plotting Fermi
surface in the Full Brillouin Zone (FBZ) based on the Raghu’s dispersion (8). The data files contain those
values of 𝑘𝑥 𝐿 and 𝑘𝑦 𝐿 (in various rows) for which the Energy 𝜀𝑘+, 𝜀𝑘− is close to zero.
1 program prog6
2 implicit none
3 real(8) :: eps, kx, ky, pi, EnerN, EnerP, mu
4 eps = 2.d-2
5 pi = 4.d0*datan(1.d0)
6 mu = 1.54d0
7 open(unit=1, file="prog6_1.dat", action="write")
8 open(unit=2, file="prog6_2.dat", action="write")
9 kx = -pi
10 do while(kx<=pi)
11 ky = -pi
12 do while(ky<=pi)
13 if(abs(EnerP(kx,ky,mu)) <= eps) then
14 write(1,*) kx,ky
15 end if
16 if(abs(EnerN(kx,ky,mu)) <= eps) then
17 write(2,*) kx,ky
18 end if
19 ky = ky + pi/500.d0
20 end do
21 kx = kx + pi/500.d0
22 end do
23 close(1)
24 close(2)
25 end program prog6
26
27 real(8) function En(kx,ky)
28 implicit none
29 real(8) :: kx, ky, Ex, Ey
30 En = (Ex(kx,ky) - Ey(kx,ky))/2.d0
31 end function En
32
33 real(8) function Ep(kx,ky)
34 implicit none
36 Ep = (Ex(kx,ky) + Ey(kx,ky))/2.d0
37 end function Ep
38
39 real(8) function Ex(kx,ky)
40 implicit none
41 real(8) :: t1, t2, t3, kx, ky
42 t1 = -1.0d0
43 t2 = 1.3d0
44 t3 = -0.85d0
45 Ex = - (2.d0 *t1*dcos(kx) + 2.d0*t2*dcos(ky) + 4.d0*t3*dcos(kx)*dcos(ky))
46 end function Ex
47
48 real(8) function Ey(kx,ky)
49 implicit none
50 real(8) :: t1, t2, t3, kx, ky
51 t1 = -1.0d0
52 t2 = 1.3d0
53 t3 = -0.85d0
54 Ey = - (2.d0*t2*dcos(kx) + 2.d0*t1*dcos(ky) + 4.d0*t3*dcos(kx)*dcos(ky))
55 end function Ey
56
57 real(8) function Exy(kx,ky)
58 implicit none
59 real(8) :: kx, ky, t4
60 t4 = -0.85d0
61 Exy = -4.d0*t4*dsin(kx)*dsin(ky)
62 end function Exy
63
64 real(8) function EnerP(kx, ky, mu)
65 implicit none
66 real(8) :: Ep, kx, ky, En, Exy, mu
67 EnerP = Ep(kx,ky) + dsqrt((En(kx,ky))**2 + (Exy(kx,ky))**2) - mu
68 end function EnerP
69
70 real(8) function EnerN(kx, ky, mu)
71 implicit none
73 EnerN = Ep(kx,ky) - dsqrt((En(kx,ky))**2 + (Exy(kx,ky))**2) – mu
74 end function EnerN
The following figure (Figure 10) was plotted using the data files generated by the above code.
Figure 10: Fermi Surface (or Zero Energy Contour) for

Raghu's dispersion (8) in the full Brillouin Zone for 𝝁 = 𝟏. 𝟓𝟒.
The following FORTRAN-90 code generates data files (‘prog7_P.dat’ & ‘prog7_N.dat’) for plotting Fermi
surface (or zero energy contour) in the reduced (by folding or translating all points outside the BZ by
𝜋, 𝜋 ) and rotated (by 45𝑜 in clockwise direction) Brillouin zone. The data files contain appropriate values
of 𝑘𝑥 𝐿 and 𝑘𝑦 𝐿 in various rows.
1 program prog7
2 implicit none
3 real(8) :: eps, kx, ky, pi, EnerN, EnerP, mu, x, y, xp, yp
4 eps = 2.d-2
5 pi = 4.d0*datan(1.d0)
6 mu = 1.54d0
7 open(unit=1, file="prog7_P.dat", action="write")
8 open(unit=2, file="prog7_N.dat", action="write")
9 kx = -pi
10 do while(kx<=pi)
11 ky = -pi
12 do while(ky<=pi)
13 if(abs(EnerP(kx,ky,mu)) <= eps) then
14 x = kx
15 y = ky
16 if(y+x+pi < 0.d0) then
17 x = x + pi
18 y = y + pi
19 else if(y-x-pi > 0.d0) then
20 x = x + pi
21 y = y - pi
22 else if(y+x-pi > 0.d0) then
23 x = x - pi
24 y = y - pi
25 elseif(y-x+pi < 0.d0) then
26 x = x - pi
27 y = y + pi
28 end if
29 xp = x*dcos(pi/4.d0) - y*dsin(pi/4.d0)
30 yp = x*dsin(pi/4.d0) + y*dcos(pi/4.d0)
31 write(1,*) xp, yp
32 end if
33 if (abs(EnerN(kx,ky,mu)) <= eps) then
34 x = kx
35 y = ky
36 if(y+x+pi < 0.d0) then
37 x = x + pi
38 y = y + pi
39 else if(y-x-pi > 0.d0) then
40 x = x + pi
41 y = y - pi
42 else if(y+x-pi > 0.d0) then
43 x = x - pi
44 y = y - pi
45 elseif(y-x+pi < 0.d0) then
46 x = x - pi
47 y = y + pi
48 end if
49 xp = x*dcos(pi/4.d0) - y*dsin(pi/4.d0)
50 yp = x*dsin(pi/4.d0) + y*dcos(pi/4.d0)
51 write(2,*) xp, yp
52 end if
53 ky = ky + pi/500.d0
54 end do
55 kx = kx + pi/500.d0
56 end do
57 close(1)
58 close(2)
60
62 implicit none
65 end function En
66
68 implicit none
71 end function Ep
72
74 implicit none
75 real(8) :: t1, t2, t3, kx, ky
76 t1 = -1.0d0
77 t2 = 1.3d0
78 t3 = -0.85d0
80 end function Ex
81
83 implicit none
84 real(8) :: t1, t2, t3, kx, ky
85 t1 = -1.0d0
86 t2 = 1.3d0
87 t3 = -0.85d0
89 end function Ey
90
92 implicit none
93 real(8) :: kx, ky, t4
94 t4 = -0.85d0
96 end function Exy
97
99 implicit none
103
105 implicit none
107 EnerN = Ep(kx,ky) - dsqrt((En(kx,ky))**2 + (Exy(kx,ky))**2) - mu
The following figure was plotted using the data generated by the above code.
Figure 11: Fermi Surface (or Zero Energy Contour) for Raghu's dispersion (8)
in the reduced + rotated (by 𝟒𝟓𝒐 ) Brillouin Zone for 𝝁 = 𝟏. 𝟓𝟒.
The following FORTRAN – 90 code generates six data files for plotting the Band structures in the full BZ for
six different values of the chemical potential.
1 program prog8
2 implicit none
3 real(8)::eps,kx,ky,pi,EnerN,EnerP
4 integer::i,j
5 real(8),dimension(6)::mu
6 character(15)::fil
7 character(1)::str
8 mu(1) = 1.25d0
9 mu(2) = 1.35d0
10 mu(3) = 1.45d0
11 mu(4) = 1.55d0
12 mu(5) = 1.65d0
13 mu(6) = 1.75d0
14 eps=0.02
15 pi=4.d0*datan(1.d0)
16 do j = 1,6
17 write(str,'(i1)') j
18 fil = "prog8_"//str//".dat"
19 open(unit=1,file=fil,status="replace",action="write")
20 i = 0
21 ky = 0.d0
22 kx = 0.d0
23 do while (kx<=pi)
24 i = i+1
25 write(1,*) i,EnerN(kx,ky,mu(j)),EnerP(kx,ky,mu(j))
26 kx = kx + 0.01d0
27 end do
28 print*,i
29 ky = 0.d0
30 kx = pi
31 do while(ky<=pi)
32 i=i+1
34 ky = ky + 0.01d0
35 end do
36 print*,i
37 kx = pi
38 ky = pi
39 do while(kx>=0)
40 i=i+1
42 kx = kx - 0.01d0
43 ky = ky - 0.01d0
44 end do
45 print*,i
46 close(1)
47 end do
49
51 implicit none
52 real(8)::kx, ky, Ex, Ey
54 end function En
55
57 implicit none
60 end function Ep
61
63 implicit none
64 real(8) :: t1, t2, t3, kx, ky
65 t1 = -1.0d0
66 t2 = 1.3d0
67 t3 = -0.85d0
69 end function Ex
70
72 implicit none
73 real(8) :: t1, t2, t3, kx, ky
74 t1 = -1.0d0
75 t2 = 1.3d0
76 t3 = -0.85d0
78 end function Ey
79
81 implicit none
82 real(8) :: kx, ky, t4
83 t4 = -0.85d0
85 end function Exy
86
88 implicit none
92
94 implicit none
The following FORTRAN – 90 code generates twelve data files for plotting Band structure in the reduced BZ
for six different values of the chemical potential.
1 program prog12
2 implicit none
3 real(8)::kx,ky,pi,EnerN,EnerP
4 integer::i,j
6 character(15)::fil1,fil2
7 character(1)::str
8 mu(1) = 1.25d0
9 mu(2) = 1.35d0
10 mu(3) = 1.45d0
11 mu(4) = 1.55d0
12 mu(5) = 1.65d0
13 mu(6) = 1.75d0
15 do j = 1,6
16 write(str,'(i1)') j
17 fil1 = "prog12_"//str//"_a.dat"
18 fil2 = "prog12_"//str//"_b.dat"
19 open(unit=1,file=fil1,status="replace",action="write")
21 i = 0
22 kx = 0.d0
23 ky = 0.d0
24 do while(ky<=pi/2.d0)
25 i=i+1
27 kx = kx+0.01d0
28 ky = ky+0.01d0
29 end do
30 print*,i
31 kx = pi/2.d0
32 ky = pi/2.d0
33 do while(kx<=pi)
34 i=i+1
36 kx = kx + 0.01d0
37 ky = ky - 0.01d0
38 end do
39 print*,i
40 kx = pi
41 ky = 0.d0
42 do while(kx>=0)
43 i=i+1
45 kx = kx - 0.01d0
46 end do
47 print*,i
48 close(1)
49 i = 0
50 kx = pi
51 ky = pi
52 do while(ky>=pi/2.d0)
53 i=i+1
55 kx=kx-0.01d0
56 ky = ky-0.01d0
57 end do
58 print*,i
59 kx = pi/2.d0
60 ky = pi/2.d0
61 do while(kx<=pi)
62 i=i+1
64 kx = kx + 0.01d0
65 ky = ky - 0.01d0
66 end do
67 print*,i
68 kx = pi
69 ky = 0.d0
70 do while(ky>=-pi)
71 i=i+1
73 ky = ky - 0.01d0
74 end do
75 print*,i
76 close(2)
77 end do
79
81 implicit none
84 end function En
85
87 implicit none
90 end function Ep
91
93 implicit none
94 real(8) :: t1, t2, t3, kx, ky
95 t1 = -1.0d0
96 t2 = 1.3d0
97 t3 = -0.85d0
99 end function Ex
100
102 implicit none
103 real(8) :: t1, t2, t3, kx, ky
104 t1 = -1.0d0
105 t2 = 1.3d0
106 t3 = -0.85d0
108 end function Ey
109
111 implicit none
112 real(8) :: kx, ky, t4
113 t4 = -0.85d0
115 end function Exy
116
118 implicit none
122
124 implicit none
The following FORTRAN – 90 program calculates the static spin susceptibility in the normal state within two
band model using the eigenvectors and eigenvalues calculated for 2 × 2 Hamiltonian for various values of
the wave vector q. Program generates a data file containing the values of static spin susceptibility in the
second column whereas the first column is occupied by arbitrary integers but in order.
1 program prog16
2 implicit none
3 real(8) :: pi,qx,qy,mu,T,x,y,l,m
4 integer :: i
5 complex(8) :: Chi,om
6 T = 100.d0
7 mu = 1.45d0
8 pi = 4.d0*datan(1.d0)
9 om = -(0.d0,1.d-8)
10 open(unit=1,file='prog16.dat',action='write')
11 i=0
12 qx = 0.001d0
13 qy = 0.001d0
14 x=pi
15 y=-pi
16 do while(qx<=pi)
17 i=i+1
18 write(1,*) i,real(Chi(qx,qy,om,mu,T)+Chi(x,y,om,mu,T))
19 qx = qx + pi/100.d0
20 y = y + pi/100.d0
21 end do
22 print*,i
23 qx=pi
24 qy=0.d0
25 do while(qy<=pi/2.d0)
26 i=i+1
27 write(1,*) i,real(2.d0*Chi(qx,qy,om,mu,T))
28 qy = qy + pi/100.d0
29 qx = qx - pi/100.d0
30 end do
31 print*,i
32 qx = pi/2.d0
33 qy = pi/2.d0
34 x = pi/2.d0
35 y = pi/2.d0
36 do while(qx>=0.001d0)
37 i=i+1
38 write(1,*) i,real(Chi(qx,qy,om,mu,T)+Chi(x,y,om,mu,T))
39 qx = qx - pi/100.d0
40 qy = qy - pi/100.d0
41 x = x + pi/100.d0
42 y = y + pi/100.d0
43 end do
44 print*,i
45
46 close(1)
48
49 complex(8) function Chi(qx,qy,om,mu,T)
50 implicit none
51 real(8) :: qx, qy, pi, kx, ky, mu, Neum, nF,T,varx,vary
52 complex(8) :: suma, Deno, om, fk, as, Cheb
53 integer :: i,j,v,vp,n
54 pi = 4.d0*datan(1.d0)
55 suma = (0.d0,0.d0)
56 n = 100
57 do v = -1,1,2
58 do vp = -1,1,2
59 as = (0.d0,0.d0)
60 do i =1, n
61 kx=dcos((2.d0*i-1.d0)*pi/(2.d0*n))
62 do j =1, n
63 ky=dcos((2.d0*j-1.d0)*pi/(2.d0*n))
64 varx=(kx*dcos(qx) - dsqrt(1.d0-kx**2)*dsin(qx))
65 vary=(ky*dcos(qy) - dsqrt(1.d0-ky**2)*dsin(qy))
fk = (dabs(Neum(kx,ky,varx,vary,v,vp,mu))**2)*(nF(v,varx,vary,mu,T) -
66
nF(vp,kx,ky,mu,T))/Deno(kx,ky,varx,vary,v,vp,om,mu)
67 as=as+fk
68 end do
69 end do
70 Cheb = 2.d0*pi*(1.d0/(n*n))*as
71 suma = suma + Cheb
72 end do
73 end do
74 Chi = -suma/2.d0
75 end function Chi
76
77 real(8) function Norm(v,kx,ky)
78 implicit none
79 real(8)::En, Exy, kx, ky, Norm1,Norm2
80 integer::v
81 Norm1 = Exy(kx,ky)/dsqrt((En(kx,ky)+dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))**2+Exy(kx,ky)**2)
82 Norm2 = Exy(kx,ky)/dsqrt((En(kx,ky)-dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))**2+Exy(kx,ky)**2)
83 if (v .eq. 1) then
84 Norm = Norm1
85 else if(v .eq. -1) then
86 Norm = Norm2
87 end if
88 end function Norm
89
90 real(8) function Neum(kx,ky,qx,qy,v,vp,mu)
91 implicit none
92 real(8) :: Ep,En,Exy,kx,ky,qx,qy,Eak,Ebk,Eakq,Ebkq,Esmart,mu,Norm
93 integer::v,vp
94 Ebk = (En(kx,ky)-dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))/Exy(kx,ky)
95 Eak = (En(kx,ky)+dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))/Exy(kx,ky)
96 Ebkq = (En(qx,qy)-dsqrt(En(qx,qy)**2+Exy(qx,qy)**2))/Exy(qx,qy)
97 Eakq = (En(qx,qy)+dsqrt(En(qx,qy)**2+Exy(qx,qy)**2))/Exy(qx,qy)
98
99 if(v .eq. 1 .and. vp .eq. 1) then
100 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Eakq*Eak)+1.d0)
101 else if(v .eq. 1 .and. vp .eq. -1) then
102 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Eakq*Ebk)+1.d0)
103 else if(v .eq. -1 .and. vp .eq. 1) then
104 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Ebkq*Eak)+1.d0)
105 else if(v .eq. -1 .and. vp .eq. -1) then
106 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Ebkq*Ebk)+1.d0)
107 end if
108 end function Neum
109
110 complex(8) function Deno(kx,ky,qx,qy,v,vp,om,mu)
111 implicit none
112 real(8) :: kx,ky,qx,qy,mu,Esmart
113 complex(8) :: om
114 integer :: v,vp
115 Deno = om+Esmart(v,qx,qy,mu)-Esmart(vp,kx,ky,mu)
116 end function Deno
117
118 real(8) function nF(v,kx,ky,mu,T)
119 implicit none
120 real(8) :: Esmart,kx,ky,T,mu,kb
121 integer :: v
122 kb = 0.8617d-4
123 ! nF = (1.d0-dtanh(Esmart(v,kx,ky,mu)/(2.d0*kb*T)))/2.d0
124 nF=1.d0/(dexp(Esmart(v,kx,ky,mu)/(kb*T)) + 1.d0)
125 end function nF
126
127 real(8) function Esmart(v,kx,ky,mu)
128 implicit none
129 real(8) :: kx,ky,mu,EnerP,EnerN
130 integer :: v
131 if(v .eq. 1) then
132 Esmart = EnerP(kx,ky,mu)
133 else if (v .eq. -1) then
134 Esmart = EnerN(kx,ky,mu)
135 end if
136 end function Esmart
137
139 implicit none
142 end function En
143
145 implicit none
148 end function Ep
149
151 implicit none
152 real(8) :: t1, t2, t3, kx, ky
153 t1 = -1.0d0
154 t2 = 1.3d0
155 t3 = -0.85d0
156 Ex = -(2.d0 *t1*kx + 2.d0*t2*ky + 4.d0*t3*kx*ky)
157 end function Ex
158
160 implicit none
161 real(8) :: t1, t2, t3, kx, ky
162 t1 = -1.0d0
163 t2 = 1.3d0
164 t3 = -0.85d0
165 Ey = -(2.d0*t2*kx + 2.d0*t1*ky + 4.d0*t3*kx*ky)
166 end function Ey
167
169 implicit none
170 real(8) :: kx, ky, t4
171 t4 = -0.85d0
172 Exy = -4.d0*t4*dsqrt(1-kx**2)*dsqrt(1-ky**2)
174
176 implicit none
180
182 implicit none
The following FORTRAN – 90 program also calculates the static spin susceptibility as a function of the
chemical potential for three wave vectors q and correspondingly generates three data files containing
values of 𝜇 and 𝜒𝑆 𝑞, 0 in various rows.
1 program prog19
2 implicit none
3 real(8) :: pi,mu,T,dmu
4 integer :: i
5 complex(8) :: Chi,om
6 T = 100.d0
7 pi = 4.d0*datan(1.d0)
8 om = -(0.d0,1.d-8)
9 open(unit=1,file='prog19_1.dat',action='write')
12
13 mu = 0.5d0
14 dmu = 0.02d0
15 do while(mu<=3.1d0)
16 write(1,*) mu,real(Chi(1.d-4,1.d-4,om,mu,T))
17 write(2,*) mu,real(Chi(1.d-4,pi,om,mu,T))
18 write(3,*) mu,real(Chi(pi,pi,om,mu,T))
19 mu=mu+dmu
20 print*,mu
21 end do
22
23 close(1)
24 close(2)
25 close(3)
27
28 complex(8) function Chi(qx,qy,om,mu,T)
29 implicit none
30 real(8) :: qx, qy, pi, kx, ky, mu, Neum, nF,T,varx,vary
31 complex(8) :: suma, Deno, om, fk, as, Cheb
32 integer :: i,j,v,vp,n
33 pi = 4.d0*datan(1.d0)
34 suma = (0.d0,0.d0)
35 n = 150
36 do v = -1,1,2
37 do vp = -1,1,2
38 as = (0.d0,0.d0)
39 do i = 1,n
40 kx=dcos((2.d0*i-1.d0)*pi/(2.d0*n))
41 do j = 1,n
42 ky=dcos((2.d0*j-1.d0)*pi/(2.d0*n))
43 varx=(kx*dcos(qx) - dsqrt(1.d0-kx**2)*dsin(qx))
44 vary=(ky*dcos(qy) - dsqrt(1.d0-ky**2)*dsin(qy))
fk = (dabs(Neum(kx,ky,varx,vary,v,vp,mu))**2)*(nF(v,varx,vary,mu,T) -
45
nF(vp,kx,ky,mu,T))/Deno(kx,ky,varx,vary,v,vp,om,mu)
46 as=as+fk
47 end do
48 end do
49 Cheb = 2.d0*pi*(1.d0/(n*n))*as
50 suma = suma + Cheb
51 end do
52 end do
53 Chi = -suma/2.d0
54 end function Chi
55
56 real(8) function Norm(v,kx,ky)
57 implicit none
58 real(8)::En, Exy, kx, ky, Norm1,Norm2
59 integer::v
60 Norm1 = Exy(kx,ky)/dsqrt((En(kx,ky)+dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))**2+Exy(kx,ky)**2)
61 Norm2 = Exy(kx,ky)/dsqrt((En(kx,ky)-dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))**2+Exy(kx,ky)**2)
62 if (v .eq. 1) then
63 Norm = Norm1
64 else if(v .eq. -1) then
65 Norm = Norm2
66 end if
67 end function Norm
68
69 real(8) function Neum(kx,ky,qx,qy,v,vp,mu)
70 implicit none
71 real(8) :: Ep,En,Exy,kx,ky,qx,qy,Eak,Ebk,Eakq,Ebkq,Esmart,mu,Norm
72 integer::v,vp
73 Ebk = (En(kx,ky)-dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))/Exy(kx,ky)
74 Eak = (En(kx,ky)+dsqrt(En(kx,ky)**2+Exy(kx,ky)**2))/Exy(kx,ky)
75 Ebkq = (En(qx,qy)-dsqrt(En(qx,qy)**2+Exy(qx,qy)**2))/Exy(qx,qy)
76 Eakq = (En(qx,qy)+dsqrt(En(qx,qy)**2+Exy(qx,qy)**2))/Exy(qx,qy)
77
78 if(v .eq. 1 .and. vp .eq. 1) then
79 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Eakq*Eak)+1.d0)
80 else if(v .eq. 1 .and. vp .eq. -1) then
81 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Eakq*Ebk)+1.d0)
82 else if(v .eq. -1 .and. vp .eq. 1) then
83 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Ebkq*Eak)+1.d0)
84 else if(v .eq. -1 .and. vp .eq. -1) then
85 Neum = Norm(vp,kx,ky)*Norm(v,qx,qy)*((Ebkq*Ebk)+1.d0)
86 end if
87 end function Neum
88
89 complex(8) function Deno(kx,ky,qx,qy,v,vp,om,mu)
90 implicit none
91 real(8) :: kx,ky,qx,qy,mu,Esmart
92 complex(8) :: om
93 integer :: v,vp
94 Deno = om+Esmart(v,qx,qy,mu)-Esmart(vp,kx,ky,mu)
95 end function Deno
96
97 real(8) function nF(v,kx,ky,mu,T)
98 implicit none
99 real(8) :: Esmart,kx,ky,T,mu,kb
100 integer :: v
101 kb = 0.8617d-4
102 ! nF = (1.d0-dtanh(Esmart(v,kx,ky,mu)/(2.d0*kb*T)))/2.d0
103 nF=1.d0/(dexp(Esmart(v,kx,ky,mu)/(kb*T)) + 1.d0)
104 end function nF
105
106 real(8) function Esmart(v,kx,ky,mu)
107 implicit none
108 real(8) :: kx,ky,mu,EnerP,EnerN
109 integer :: v
110 if(v .eq. 1) then
111 Esmart = EnerP(kx,ky,mu)
112 else if (v .eq. -1) then
113 Esmart = EnerN(kx,ky,mu)
114 end if
115 end function Esmart
116
118 implicit none
121 end function En
122
124 implicit none
127 end function Ep
128
130 implicit none
131 real(8) :: t1, t2, t3, kx, ky
132 t1 = -1.0d0
133 t2 = 1.3d0
134 t3 = -0.85d0
135 Ex = -(2.d0 *t1*kx + 2.d0*t2*ky + 4.d0*t3*kx*ky)
136 end function Ex
137
139 implicit none
140 real(8) :: t1, t2, t3, kx, ky
141 t1 = -1.0d0
142 t2 = 1.3d0
143 t3 = -0.85d0
144 Ey = -(2.d0*t2*kx + 2.d0*t1*ky + 4.d0*t3*kx*ky)
145 end function Ey
146
148 implicit none
149 real(8) :: kx, ky, t4
150 t4 = -0.85d0
151 Exy = -4.d0*t4*dsqrt(1-kx**2)*dsqrt(1-ky**2)
153
155 implicit none
159
161 implicit none
The following FORTRAN – 90 code calculates band gap for one orbital per site using the tight binding model
at various temperatures and generates a data file (‘prog4.dat’) containing band gap Δ and
corresponding Temperature 𝑇 in various rows.
1 program prog4
2 implicit none
3 real(8) :: D, T, dT, eps, D0, mu, ChebD, Dpr
4 integer :: i, co
5 open(unit = 1, file = 'prog4.dat', action = 'write')
6 T = 0.d0
7 dT = 0.5d0
8 eps = 1.0d-7
9 D = 1.0d-2
10 Dpr = 2.d0
11 mu = 0.2d0
12 co = 0
13 do while(abs(D-Dpr) > eps .or. co < 90)
14 co = co + 1
15 Dpr=D
16 D0 = 2.0d0
17 D =1.0d-2
18 i=0
19 do while(abs(D-D0) > eps)
20 D0 = D
21 D = ChebD(D0, T, mu)
22 i=i+1
23 end do
24 print*,T,D,i
25 write(1,*) T,D
26 T = T + dT
27 end do
28 close(1)
30
31 real(8) function ChebD(D,Temp,mu)
32 implicit none
33 real(8) :: D, Temp, mu, as, pi, fk, t, xi, yi, ep, kb, V
34 integer :: n, i, j
35 t = 0.8d0
36 V = 0.26d0
37 kb = 0.8617d-4
38 pi = 4.d0 * datan(1.d0)
39 as = 0.d0
40 n = 100
41 do i = 1,n
42 xi=dcos((2.d0*i-1.d0)*pi/(2.d0*n))
43 do j = 1,n
44 yi=dcos((2.d0*j-1.d0)*pi/(2.d0*n))
45 ep = (-2.d0*t*(xi+yi)) – mu
46 if (abs(ep)<=0.02) then
47 fk=dtanh(dsqrt(ep**2+D**2)/(2.d0*kb*Temp))/dsqrt(ep**2+D**2)
48 else
49 fk = 0.d0
50 end if
51 as = as + fk
52 end do
53 end do
54 ChebD = (2.d0*pi*(1.d0/(n*n))*as)*V*D
55 end function ChebD
Figure 12: Band gap versus Temperature for 𝝁 = 𝟎. 𝟐, tight binding parameter 𝒕 = 𝟎. 𝟖 eV
and potential 𝑽 = 𝟎. 𝟐𝟔 eV.
The following FORTRAN – 90 code generates 12 output files containing values of 𝑘𝑥 𝐿 and 𝑘𝑦 𝐿 in rows for
plotting Fermi surface in the spin density wave state for 6 different values of chemical potential 𝜇 in the
reduced Brillouin zone.
1 program prog34
2 implicit none
3 real(8)::kx,ky,Dsdw,T,pi,eps,x,y
4 logical::Enested,Pnested
7 character(1)::str
8 integer :: i
9 mu(1) = 1.25d0
10 mu(2) = 1.35d0
11 mu(3) = 1.45d0
12 mu(4) = 1.53d0
13 mu(5) = 1.65d0
14 mu(6) = 1.75d0
16 do i=4,4
17 write(str,'(i1)') i !Converting a number to a string.
18 fil1 = 'prog34_'//str//'_a.dat'
19 fil2 = 'prog34_'//str//'_b.dat'
22 kx=-pi
23 do while(kx<=pi)
24 ky=-pi
25 do while(ky<=pi)
26 if(Pnested(kx,ky,mu(i)).eqv..true.) then
27 x = kx
28 y = ky
29 if(y+x+pi<0.d0) then
30 x = x + pi
31 y = y + pi
32 else if(y-x-pi>0.d0) then
33 x = x + pi
34 y = y - pi
35 else if(y+x-pi>0.d0) then
36 x = x - pi
37 y = y - pi
38 else if(y-x+pi<0.d0) then
39 x = x - pi
40 y = y + pi
41 end if
42 write(1,*) x,y
43 end if
44 if(Enested(kx,ky,mu(i)).eqv..true.) then
45 x = kx
46 y = ky
47 if(y+x+pi<0.d0) then
48 x = x + pi
49 y = y + pi
50 else if(y-x-pi>0.d0) then
51 x = x + pi
52 y = y - pi
53 else if(y+x-pi>0.d0) then
54 x = x - pi
55 y = y - pi
56 else if(y-x+pi<0.d0) then
57 x = x - pi
58 y = y + pi
59 end if
60 write(2,*) x,y
61 end if
62 ky=ky+pi/500.d0
63 end do
64 kx=kx+pi/500.d0
65 end do
66 close(1)
67 close(2)
68 end do
70
71 logical function Pnested(kx,ky,mu)
72 implicit none
73 real(8):: kx,ky,mu,eps,pi
74 real(8)::EnerP,EnerN
75 eps = 0.05d0
76 pi = 4.d0*datan(1.d0)
77 if(abs(EnerP(kx,ky,mu)*EnerN(kx+pi,ky,mu))<=eps**2) then
78 Pnested=.true.
79 Else
80 Pnested=.false.
81 end if
82 end function Pnested
83
84 logical function Enested(kx,ky,mu)
85 implicit none
88 eps = 0.05d0
89 pi = 4.d0*datan(1.d0)
90 if(abs(EnerN(kx,ky,mu)*EnerP(kx+pi,ky,mu))<=eps**2) then
91 Enested=.true.
92 Else
93 Enested=.false.
94 end if
95 end function Enested
96
98 implicit none
100 EnerP=Ep(kx,ky)+dsqrt((En(kx,ky))**2+(Exy(kx,ky))**2)-mu
102
104 implicit none
106 EnerN=Ep(kx,ky)-dsqrt((En(kx,ky))**2+(Exy(kx,ky))**2)-mu
108
110 implicit none
113 end function En
114
116 implicit none
119 end function Ep
120
122 implicit none
123 real(8) :: t1, t2, t3, kx, ky
124 t1 = -1.d0
125 t2 = 1.3d0
126 t3 = -0.85d0
127 Ex = -(2.d0*t1*dcos(kx)+2.d0*t2*dcos(ky)+4.d0*t3*dcos(kx)*dcos(ky))
128 end function Ex
129
131 implicit none
132 real(8) :: t1, t2, t3, kx, ky
133 t1 = -1.d0
134 t2 = 1.3d0
135 t3 = -0.85d0
136 Ey = -(2.d0*t2*dcos(kx)+2.d0*t1*dcos(ky)+4.d0*t3*dcos(kx)*dcos(ky))
137 end function Ey
138
140 implicit none
141 real(8) :: kx, ky, t4
142 t4 = -0.85d0
This FORTRAN – 90 code calculates band gap for the spin density wave state using the model described in
above sections at various temperatures and generates six data files corresponding to six different values of
chemical potential 𝜇 . The data files contain SDW gap ΔSDW and corresponding Temperature 𝑇 in
various rows.
1 program prog20
2 implicit none
3 real(8) :: T,dT,eps,Dsdw,Dpre,ChebDsdw,D0
4 integer :: i,co
7 character(1)::str
8 integer :: z
9 mu(1) = 1.45d0
10 mu(2) = 1.48d0
11 mu(3) = 1.51d0
12 mu(4) = 1.54d0
13 mu(5) = 1.57d0
14 mu(6) = 1.60d0
15 dT = 2.d0
16 eps = 1.0d-7
17 do z = 1,6
18 write(str,'(i1)') z !Converting a number to a string.
19 fil1 = 'prog20_'//str//'.dat'
21 T = 0.d0
22 D0=2.d0
23 Dsdw = 1.0d-2
24 do while(abs(D0-Dsdw) > eps .or. T < 100)
25 D0=Dsdw
26 Dpre = 2.0d0
27 Dsdw = 1.d-2
28 i=0
29 do while (abs(Dsdw-Dpre)>eps)
30 Dpre = Dsdw
31 Dsdw = ChebDsdw(Dpre, T, mu(z))
32 i=i+1
33 end do
34 print*, T, Dsdw, i
35 write(1,*) T, Dsdw
36 T = T + dT
37 end do
38 close(1)
39 end do
41
42 real(8) function ChebDsdw(Dsdw,Temp,mu)
43 implicit none
44 real(8) :: U,kb,Dsdw,Temp,mu,pi,as,kx,ky,t1,t2,t3,t4
45 real(8) :: EnerP,EnerN,fk,eps,x,y,EsdwNP,EsdwNN,EsdwPP,EsdwPN
46 integer :: n,i,j
47 logical::Pnested,Nnested
48 eps = 2.d-2
49 U = 0.34d0
50 kb = 0.8617d-4
51 pi = 4.d0*datan(1.d0)
52 as = 0.d0
53 n = 150
54 do i =1,n
55 kx=dcos((2.d0*i-1.d0)*pi/(2.d0*n))
56 do j =1,n
57 ky=dcos((2.d0*j-1.d0)*pi/(2.d0*n))
58 if((kx+ky>=0.d0).and.(Pnested(kx,ky,mu).eqv..true..or.Nnested(kx,ky,mu).eqv..true.)) then
59 t1 = dtanh(EsdwPN(kx,ky,mu,Dsdw)/(2.d0*kb*Temp))/EsdwPN(kx,ky,mu,Dsdw)
60 t2 = dtanh(EsdwPP(kx,ky,mu,Dsdw)/(2.d0*kb*Temp))/EsdwPP(kx,ky,mu,Dsdw)
61 t3 = dtanh(EsdwNN(kx,ky,mu,Dsdw)/(2.d0*kb*Temp))/EsdwNN(kx,ky,mu,Dsdw)
62 t4 = dtanh(EsdwNP(kx,ky,mu,Dsdw)/(2.d0*kb*Temp))/EsdwNP(kx,ky,mu,Dsdw)
63 fk = t1+t2+t3+t4
64 Else
65 fk = 0.d0
66 end if
67 as=as+fk
68 end do
69 end do
70 ChebDsdw = (2.d0*pi*(1.d0/(n*n))*as)*2.d0*U*Dsdw
71 end function ChebDsdw
72
73 real(8) function EsdwPP(kx,ky,mu,Dsdw)
74 implicit none
75 real(8)::kx,ky,mu,Dsdw,EnerP
76 logical::Pnested
77 if(Pnested(kx,ky,mu).eqv..true.) then
78 EsdwPP=dsqrt(EnerP(kx,ky,mu)**2+Dsdw**2)
79 else
80 EsdwPP=EnerP(kx,ky,mu)
81 end if
82 end function EsdwPP
83
84 real(8) function EsdwNP(kx,ky,mu,Dsdw)
85 implicit none
86 real(8)::kx,ky,mu,Dsdw,EnerN
87 logical::Nnested
88 if(Nnested(kx,ky,mu).eqv..true.) then
89 EsdwNP=dsqrt(EnerN(kx,ky,mu)**2+Dsdw**2)
90 else
91 EsdwNP=EnerN(kx,ky,mu)
92 end if
93 end function EsdwNP
94
95 real(8) function EsdwPN(kx,ky,mu,Dsdw)
96 implicit none
97 real(8)::kx,ky,mu,Dsdw,EnerP
98 logical::Pnested
99 if(Pnested(kx,ky,mu).eqv..true.) then
100 EsdwPN=-dsqrt(EnerP(kx,ky,mu)**2+Dsdw**2)
101 else
102 EsdwPN=EnerP(kx,ky,mu)
103 end if
104 end function EsdwPN
105
106 real(8) function EsdwNN(kx,ky,mu,Dsdw)
107 implicit none
108 real(8)::kx,ky,mu,Dsdw,EnerN
109 logical::Nnested
110 if(Nnested(kx,ky,mu).eqv..true.) then
111 EsdwNN=-dsqrt(EnerN(kx,ky,mu)**2+Dsdw**2)
112 else
113 EsdwNN=EnerN(kx,ky,mu)
114 end if
115 end function EsdwNN
116
117 logical function Pnested(kx,ky,mu)
118 implicit none
121 eps = 0.05d0
122 pi = 4.d0*datan(1.d0)
123 if(abs(EnerP(kx,ky,mu)*EnerN(-kx,ky,mu))<=eps**2) then
124 Pnested=.true.
125 else
126 Pnested=.false.
127 end if
128 end function Pnested
129
130 logical function Nnested(kx,ky,mu)
131 implicit none
134 eps = 0.05d0
135 pi = 4.d0*datan(1.d0)
136 if(abs(EnerN(kx,ky,mu)*EnerP(-kx,ky,mu))<=eps**2) then
137 Nnested=.true.
138 else
139 Nnested=.false.
140 end if
141 end function Nnested
142
144 implicit none
148
150 implicit none
154
156 implicit none
159 end function En
160
162 implicit none
165 end function Ep
166
168 implicit none
169 real(8) :: t1, t2, t3, kx, ky
170 t1 = -1.0d0
171 t2 = 1.3d0
172 t3 = -0.85d0
173 Ex = - (2.d0 *t1*kx + 2.d0*t2*ky + 4.d0*t3*kx*ky)
174 end function Ex
175
177 implicit none
178 real(8) :: t1, t2, t3, kx, ky
179 t1 = -1.0d0
180 t2 = 1.3d0
181 t3 = -0.85d0
182 Ey = - (2.d0*t2*kx + 2.d0*t1*ky + 4.d0*t3*kx*ky)
183 end function Ey
184
186 implicit none
187 real(8) :: kx, ky, t4
188 t4 = -0.85d0
189 Exy = -4.d0*t4*dsqrt(1.d0-kx**2)*dsqrt(1.d0-ky**2)
NOTES / CORRECTIONS / COMMENTS

Theoretical Modeling of Iron-Based Superconductors

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Theoretical Modeling of Iron-Based Superconductors

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Young Scientist Research Program – 2010 17th May – 9th July

IRON BASED SUPERCONDUCTORS – A THEORETICAL STUDY

Through Young Scientist Research Program - 2010

1|Harsh Purwar (IISER – Kolkata), YSRP – 2010

Iron based Superconductors”, by Harsh Purwar student of Indian Institute of Science

(Dr. Haranath Ghosh)

2|Harsh Purwar (IISER – Kolkata), YSRP – 2010

facilities that they have provided me during my stay in RRCAT, Indore.

helped me in developing critical thinking, understanding and completing my project

3|Harsh Purwar (IISER – Kolkata), YSRP – 2010

4|Harsh Purwar (IISER – Kolkata), YSRP – 2010

Figure 1: A magnet levitating above a high-temperature superconductor,

FEW CHARACTERISTIC PROPERTIES OF SUPERCONDUCTORS

Based on their physical properties:

Based on the understanding we have about them:

Based on their critical temperatures:

Based on the Material:

6|Harsh Purwar (IISER – Kolkata), YSRP – 2010

Crystal structure of LaOFeAs (left) and FeAs layer (right) (4)

7|Harsh Purwar (IISER – Kolkata), YSRP – 2010

LIST OF RECENTLY DISCOVERED SC’S

8|Harsh Purwar (IISER – Kolkata), YSRP – 2010

9|Harsh Purwar (IISER – Kolkata), YSRP – 2010

Theoretical Modeling of Fe-Based SC’s

TWO ORBITAL PER SITE MODEL

DISPERSION RELATIONS FOR TWO BAND MODEL

So the Hamiltonian can be rewritten as,

⇒ 𝐶𝑑 𝑦𝑧 ,𝑘,𝜍 = 𝑢𝑘 𝛼𝑘,𝜍 − 𝜍𝑣𝑘 𝛽𝑘,𝜍 & 𝐶𝑑 𝑥𝑧 ,𝑘,𝜍 = 𝜍𝑣𝑘 𝛼𝑘,𝜍 + 𝑢𝑘 𝛽𝑘,𝜍

Simplifying and collecting terms we have,

𝜀𝑘ℎ = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦 2 𝑘 ≈ 0 {Blue dots}

And these fold to give,

Similarly in the folded Brillouin zone,

CALCULATION OF SPIN SUSCEPTIBILITY IN NORMAL STATE

𝐸−1,𝑘 = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

Study of Spin Density Waves

NESTING OF FERMI SURFACE

DERIVATION OF METALLIC SPIN DENSITY WAVE STATE IN FE – BASED SC’S

𝜀𝑘ℎ = 𝜀𝑘− = 𝜖+ 𝑘 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

with 𝑄 being the nesting vector equal to 𝜋, 0 or 0, 𝜋 .

The above Hamiltonian can be expressed in a matrix form as,

𝜀−𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

Using these values of 𝑢𝑘 , 𝑣𝑘 , 𝛼𝑘 , 𝛽𝑘 and rewriting the Hamiltonian we get,

𝜀ℎ𝑛 𝑘 = − 𝑡1 + 𝑡2 cos 𝑘𝑥 − 4𝑡3 cos 𝑘𝑥 cos 𝑘𝑦 − 𝜖−2 𝑘 + 𝜖𝑥𝑦

COUPLED STATE (SDW + SC)

SOLUTION OF GAP EQUATION IN SDW STATE

CALCULATION OF SPIN SUSCEPTIBILITY IN SPIN DENSITY WAVE STATE

3. Iron-based superconductor. Wikipedia, the free encyclopedia. [Online] wikipedia.org.

5. Boeri, L., Dolgov, O. V. and Golubov, A. A. Is LaO1-xFxFeAs an electron-phonon superconductor? s.l. :

16. Observation of Fermi-surface-dependent nodeless superconducting gaps in Ba0.6K0.4Fe2As2. Ding, H,

Figure 10: Fermi Surface (or Zero Energy Contour) for

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