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Study of electronic and magnetic properties in 4f electron based cubic EuAlO3: a firstprinciples calculation

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Royal Swedish Academy of Sciences

Physica Scripta

Phys. Scr. 90 (2015) 065803 (8pp)

doi:10.1088/0031-8949/90/6/065803

Study of electronic and magnetic properties

in 4f electron based cubic EuAlO3: a rstprinciples calculation
Sandeep1, D P Rai2,3, A Shankar1, M P Ghimire4, R Khenata5 and
R K Thapa1
1

Department of Physics, Mizoram University Aizawl-796004, India

Department of Physics, Pachhunga University College, Aizawl-796001, India
3
Beijing Computational Science Research Center, 3 Heqing Road, Beijing, Peoples Republic of China
4
Condensed Matter Physics Research Center, Butwal, Rupandehi, Nepal
5
Laboratoire de Physique Quantique et de Modlisation Mathmatique (LPQ3M), Departement de
Technologie, Universit de Mascara, 29000 Mascara, Algerie, Algeria
2

E-mail: sndp.chettri@gmail.com
Received 5 December 2014, revised 13 March 2015
Accepted for publication 16 April 2015
Published 21 May 2015
Abstract

The electronic and magnetic properties of EuAlO3 are calculated by rst-principles full-potential
linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).
The exchange and correlation potential is treated with different approximations: mBJ and
GGA + U. Coulomb repulsion (U) has been calculated using super-cell calculations for EuAlO3.
The GGA + U calculations reveal an indirect band gap of 4.6 eV for EuAlO3 in the spin down
channel supporting the half metallic (HM) nature of the system. An effective integral magnetic
moment also supported the HM nature of EuAlO3.
Keywords: DFT, DOS, Coulomb repulsion (U), magnetic moment, band structures
(Some gures may appear in colour only in the online journal)
Introduction

research due to their half metallic properties [58]. Half

metallicity is the key property of a material for making
spintronic (spin electronic) devices [9, 10]. Thus, this futuristic electron-spin technology is expected to bring a wind of
change in the eld of information technology including studies of perovskite systems [11]. Apart from this, rare earth
orthorhombic aluminates (RAlO3) have emerged as a suitable
candidate for refrigerants over rare earth garnets (RGaO3)
[12]. Due to two different crystal symmetries these systems
are capturing the interest of researchers, particularly for their
structural studies. For example, at room temperature, LaAlO3,
CeAlO3, PrAlO3, and NdAlO3 show trigonal (rhombohedral)
symmetry (R.3c space group), while other RAlO3 compounds
(R = SmYb) show orthorhombic symmetry (Pbnm space
group) [13, 14] with four molecules per elementary cell.
Similarly, samarium aluminate (SAO) undergoes a rst-order
phase transition from orthorhombic to rhombohedral structure
at 10231058 K [1519]. Cho et al studied the microwave
dielectric properties of RAlO3 using X-band frequency [20].

The perovskite structure has the general chemical formula

ABX3, where A and B are cations and X is an anion. The
A and B cations can have a variety of charges and in the
original Perovskite mineral (CaTiO3) the A cation is divalent and the B cation is tetravalent [1]. The traditional view
of the perovskite lattice is that it consists of small B cations
within oxygen octahedra, and larger A cations which are XII
fold coordinated by oxygen. This structural family is named
after the mineral CaTiO3 which exhibits an orthorhombic
structure with space group Pnma. They have gain renewed
interest in recent years due to their possible applications in the
eld of colossal magneto resistance (CMR) devices where the
properties of these systems to decrease their electrical resistivity with increase in magnetic eld are utilized [24].
Although various physical properties of perovskites have
been studied, transition metal based single perovskites such as
CaFeO3, SrFeO3, EuAlO3 etc, are still the center of scientic
0031-8949/15/065803+08$33.00

2015 The Royal Swedish Academy of Sciences

Printed in the UK

Sandeep et al

Phys. Scr. 90 (2015) 065803

Tsuji et al studied the effect of the substitution of various ions

(Ca, Sr, Ni, Mg, and Zn) in RAlO3 on the electrical conductivity [21].
In the present study, we perform a systematic investigation of the EuAlO3 using FP-LAPW method within density
functional theory (DFT) [22]. The ground state structural,
electronic and magnetic properties are investigated and
highlight some interesting properties for advanced technological applications. We have employed three types of
approximations: GGA [23] for structure optimization, modied BeckeJohnson (mBJ) potential [24] for electronic
structure calculations and GGA + U based potential [25] for
electronic structure calculations as well as for determination
of Coulomb potential (U). The mBJ is considered to be a
semi-local electron exchange energy which acts as a kind of
E
screening (a derivative discontinuity, xc = x ). This derivative discontinuity is added to KohnSham (KS) gap to
increase the values of band gap [2632]. Undoubtedly, this
functional is highly successful in some of the non-magnetic
semiconductors and insulator for improving the band gap. But
its implementation and quality of results on the molecules and
strong correlated materials are limited. We have tested our
system with mBJ and for further conrmation we have used
the most suitable functional, GGA + U to treat the Eu-4f
electrons more effectively [33, 34].

Figure 1. Crystal structure of EuAlO3 generated by XCrySDen [35].

with wave vectors up to Gmax = 12 a.u.1. The different MT

spheres radii (RMT) used were 2.5 a.u., 2.26 a.u. and 2.00a. u.
for Eu, Al and O atoms, respectively.
The modied BeckeRoussel exchange potential using
exchange hole was used in order to predict the band gap more
precisely [27]. The mBJ potential is given by:

Computational method
Rare earth aluminate (RAlO3) crystallizes in cubic structure
[1, 13] having space group Pbnm, where one R atom takes the
atomic position (0.0064, 0.0326, 0.25) and the metal atoms
located at (0.5, 0, 0), while the O atoms are located at the
positions of (0.0856, 0.4769, 0.25) and (0.2878, 0.2904,
0.0399).
EuAlO3 is among the rare earth aluminate oxide with 4
independent and 20 total atoms in its unit cell. The crystal
structure as generated using XCrysDen is shown in gure 1
[35]. The position coordinates of the remaining atoms in the
unit cell are determined by symmetry operations associated
with Pbnm space group. We performed the computation using
both mBJ as well as GGA + U for the exchange correlation
potential within the full potential linear augmented plane
wave (FP-LAPW) method as implemented in WIEN2k code
[22]. For each calculation, the energy convergence criteria
were set to be 0.0001Ry and charge 0.0001e. The self-consistent potentials were calculated on a 20 20 27 k-mesh in
the Brillouin zone, which corresponds to 5657 k points in the
irreducible Brillouin zone. The multipole expansion of wave
function as well as electron density along with the potential
inside the mufn tin (MT) spheres was cut at l = 10. Non
spherical contributions to the charge density and potential
within the MT spheres were considered up to lmax = 28. The
plane wave cut-off parameter was RMT x Kmax = 7 (Where
Kmax is the maximum value of the wave vector K = k + G RMT
is the smallest MT radius). In the interstitial region the charge
density and the potential were expanded as a Fourier series

BR
V xmBJ
, (r ) = cV x , (r ) + (3c 2)

5
6

t (r )
(r )

(i)

which is the response of the exchange hole potential to

density variation containing derivative discontinuity xc .
i=1

In Eq (i) (r ) = N0 i .
t (r ) =

1 i=1
N0
2

is the electron density,

*i, the kinetic energy density and

t (r )
(r )

can be considered as screening term.

Equation (i) is written in such a way that for any value of
c the exchange potential is obtained for constant electron
density:
1
c= +
Vcell

2
(r ) 3
d r
(r )

here Vcell is the unit cell volume, and are two free
parameters whose values are = 0.012 and = 1.023 bohr1 /2
according to a t to experimental results [36]. Improved band
gap results were the most prominent ndings within mBJ
results for semiconductors as well as half metallic alloys
[31, 32]. Topological half Heusler have also been reported
recently with improved band gap results within mBJ
studies [28].
2

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Phys. Scr. 90 (2015) 065803

Table 1. Calculated equilibrium lattice parameters, volume, bulk modulus and pressure derivative of bulk modulus.

Lattice parameter ()

a
b
c

Volume

Calculated

Experimental [1]

5.37
5.37
7.59

5.27
5.29
7.46

Bulk Modulus

Pressure

(a.u. )

(GPa)

Derivative of Bulk Modulus

1478.888

173.354

4.171

Results and discussions

The structural optimization was performed using the experimental lattice parameters [1]. The calculated total energies as
a function of unit cell volume (gure 2) were tted by
Munaghans equation of state [37]. The calculated equilibrium lattice constants a, bulk modulus B and its pressure
derivative B for EuAlO3, are tabulated in table 1. We have
found that the calculated lattice parameters were qualitatively
comparable to the experimental results with relative increase
of the order of about 2%.

Calculation of coulomb energy (U)

We have calculated onsite Coulomb repulsion (U ) based on
Hubbard model. The standard Hubbard Hamiltonian [38] is of
the form:

Figure 2. Calculated total energies versus volume (optimization)

based on Murnaghans equation of states.

H = t< ij >, ci c j + U ni ni

ci ci

Coulomb potential (Ueff) using:

ci ci

where, ni =
creates (annihilates) an
and ni =
electron on site i with spin = or . A nearest neighbour
is denoted by i, j. U is the onsite Coulomb repulsion
between two electrons on the same site. The hybridization
between nearest neighbour orbitals denoted by t, allowing the
particles to hop to adjacent sites. The on-site energies are
taken to be zero. Considering the atoms are embedded in a
polarizable surrounding, U is the energy required to move an
electron from one atom to another, far away, in that case. U is
equal to the difference of ionization potential (EI) and electron
afnity (EA) of the solid. Removing an electron from a site
will polarize its surroundings thereby lowering the ground
state energy of the (N 1) electron system [33, 42]
Thus,

Ueff = { 4f [(n + 1)/2, n /2]

f [(n + 1)/2, n /2] }
{ 4f [(n + 1)/2, (n /2) 1]
f [(n + 1)/2, (n /2) 1] }

It involved the process of adding f electrons to the core

region. It was followed by construction of supercell as performed by Novak and Madsen [33, 34, 40]. The structure le
thus formed was further added with impurity (in the form of
index). This was followed by space group determination
[34, 40]. The so-formed structure was used for self- consistent
cycle (SCF) in both the spin congurations. The Coulomb
energy (Ueff) was calculated to be 0.67 Rydberg (Ryd).

E I = E N 1 E N E A = E N E N + 1;

) (

Density of states

U = E N 1 E N E N E N +1

The total and partial DOS plots of EuAlO3 (gures 3(a)(d))

for mBJ approximation and the total and partial DOS plots
(gures 4(a)(d)) for GGA + U approximation are respectively shown. For both spin-up and down congurations, we
nd a peak at 16.5 eV below the Fermi level (EF), which
arises due to the O-2s states (gures 3(b) and 4(b)).
In the valence region of the spin-up case, peaks in the
energy range from 5.1 eV up to 1.2 eV are contributed by
O-2p states electrons (gures 3(b) and 4(b)). In the spin-down
case, the DOS contributions in these regions were mostly due
to the O-2p state electrons. The sharp peak observed at EF is

where, E N (1) are the ground state energy of (N 1) electron

system.
We have used the Madson and Novak [33] method of
treating set of atomic-like orbitals having dependent potential
with associated on-site Coulomb (U) and exchange interaction (J). Double counting was taken care of by replacing U by
Ueff, where Ueff = U - J and neglecting multipolar terms
dependent on J. This form compatible for full potential calculations is rotationally invariant. In the present study, Eu in
EuAlO3 has seven 4f electrons, we have calculated effective
3

Sandeep et al

Phys. Scr. 90 (2015) 065803

Figure 3. Total and partial DOS plots for (a) Total EuAlO3 and Eu-4f (b) O-2s and O-2p (c) Eu-5p and 4f (d) Eu-4f and O-2p with mBJ

potential.

In gure 5, mBJ based spin-up and spin-down band

structures of EuAlO3 are presented. However, the Fermi level
was not observed exactly at the middle of the energy gap in
the spin-down case, which would have been an ideal case of
half metallic nature. Bands were observed at 3.1 eV in the
spin-down conguration. The electronic band structures based
on mBJ studies shows at bands at the Fermi level in the spinup and at 4 eV in spin-down were observed due to the 4f state
electrons of Eu in EuAlO3. A direct band gap of the order of
4.1 eV in the spin-down channel was observed at the symmetry point M (gure 5(b)).
In the case of GGA + U based electronic band structures
(gures 6(a)(b)), we found that the at bands lie at the EF in
the spin-up conguration but in the spin-down channel the at
bands are situated at a higher energy level (4 eV) which
shows the effect of including Coulomb energy (U) in our
calculation. Here, it is observed that the band gap also has
increased to 4.6 eV [24, 41]. But the band at 3 eV in the spindown channel for mBJ approximation has now disappeared
suggesting an increased localized and more improved nature
of 4f electrons. The discrepancies in the mBJ and GGA + U
were found to occur for most of the compounds with respect
to their band gap [42]. The inclusion of U value in the

due to the Eu-4f state in spin-up case (gures 3(a)(c)). In the

conduction region, distribution of DOS was found to be
negligible in spin- up channel. In spin-down channel, a sharp
peak is observed at around 4.0 eV, which is also due to Eu-4f
state electrons (gures 3(a)(c)). Also, exchange splitting for
Eu-4f between the spin up and spin down is 3.1 eV. This
energy difference between the exchange-splitting of the state
gives rise to the magnetic behaviour of Eu in EuAlO3. The
DOS for Eu-4f in (gures 3(a), (c) and (d)), clearly fails to
show a clear picture of the localized nature of the rare earth
element which must be due to the exclusion of correlation
effect via U in mBJ calculations.
The DOS for EuAlO3, using GGA + U based approximation are shown in gures 4(a)(d). The interesting ndings
were that the effect of using electronelectron correlation
effect was clearly observed. We observed distinct localized
states of 4f states electrons in the form of peaks at 0.1 eV in
the spin-up channel and 5 eV in the spin-down channel
(gures 4(a), (b) and (d)). The exchange splitting was also
observed to be more pronounced and was of the order of
4.6 eV. Hybridization between Eu-4f and O-2p state electrons
was also observed around 1.0 eV in the spin-up channel
(gures 3(d), 4(d)).
4

Sandeep et al

Phys. Scr. 90 (2015) 065803

Figure 4. Total and partial DOS plots for (a) Total EuAlO3 and Eu-4f (b) O-2s and O-2p (c) Eu-5p and 4f (d) Eu-4f and O-2p with GGA + U

potential.

Figure 5. Band structures of EuAlO3 in spin-up, total DOS and spin-down channel in mBJ.

Sandeep et al

Phys. Scr. 90 (2015) 065803

Figure 6. Band structures of EuAlO3 in spin-up, total DOS and spin-down channel in GGA + U.

Figure 7. Electron density of EuAlO3 (a) mBJ approximation and (b) GGA + U approximation.

GGA + U study has certainly increased the localization in the

DOS and band structures which resulted in the disappearance
of bands at 3 eV observed in mBJ results.
For an insight into the magnetism in EuAlO3, our calculations show magnetism in EuAlO3, arises due to indirect
exchange interaction between rare-earths-transition metal via
nonmagnetic anion O [43]. The calculated magnetic moments
per unit cell for interstitial, local and total magnetic moments
are presented in table 2. The total magnetic moment which
includes the contribution from the interstitial region arises from
the Eu with a small contribution of Al and O sites in both
approximations. For GGA + U calculations, the total magnetic
moment of the compound is 24 B/cell. The integer value of the
total magnetic moment is one of the signicance of the half
metallic nature of a material [10]. Consequently, EuAlO3 is a
probable half metallic system. From table 2 we can deduce that
the Coulomb interaction may increase the localization of the
correlated 4f state electrons and increase the local magnetic
moments in Eu site with decreases in O site.

Table 2. Calculated magnetic moments (in Bohr Magneton) for

several sites of the cubic perovskites EuAlO3 using GGA and

GGA + U approximations.
Magnetic Moment
Eu
Al
O
Interstitial
Cell

mBJ (B)

GGA + U (B)

5.90
0.00
0.02
0.14
24.00

6.21
0.00
0.10
0.34
24.00

Electron density
The electron density plot showed that EuO presented an
ionic character with a weak covalence nature due to the weak
interaction between the Eu (f) and the O (p) orbitals
(gures 7(a)(b)). It is evident that the inclusion of Coulomb
energy has effectively captured the small hybridization
6

Sandeep et al

Phys. Scr. 90 (2015) 065803

between Eu 4f and Al 2p states which were not observed in

the mBJ based electron density. mBJ based electron density
shows that the bonding between the atoms is totally ionic [43]
with negligible hybridization, whereas the GGA + U based
electron density suggests small covalency in the bonding
between atoms of EuAlO3.

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Conclusions
In this work, we have calculated the mBJ potential based
electronic structure within density functional theory in which
the energy gap was found to be of the order of 4.1 eV in the
spin-down channel. In order to study a correct picture of the
4f electrons, we have studied the GGA + U based electronic
structures. We have also studied EuAlO3 using GGA + U
potential in order to explore the half-metallic behaviour of the
system. The Coulomb energy (U) was calculated for Eu in
EuAlO3 and was found to be 0.67Ry. Further, the GGA + U
based study showed that EuAlO3 has an energy gap of 4.6 eV
in the spin-down channel and were supportive towards the
half-metallic nature of the compound. The nature of the
electronic structure results were found to be different in mBJ
and GGA + U approximations. It also showed the importance
of treating 4f state electrons using GGA + U based approximation over mBJ approximation for correlated systems

Acknowledgments
SD acknowledges the Research Grant from DST, New Delhi
India, DPR a research fellowship from Beijing Computational
Science Research Center (Beijing, China). AS acknowledges
fellowship and RKT a research grant from UGC (New Delhi,
India).

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