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nb 77
6
Tight-binding models
The first term ij tij ci c j describes hoppings from site j to i. The second term ij t ji c j ci describes the hopping from i to j. The last term is the
potential energy, which tells us how much energy we need to put an electron on each site Vi . Because the lattice contains only one type of
atoms, Vi = constant (i.e. translational symmetry). Because H is Hermitian, we find that tij = t ji * and Vi is a real number.
Proof:
H = H (6.2)
- tij ci c j + t ji c j ci + Vi ci ci = - tij ci c j + t ji c j ci + Vi ci ci
(6.3)
ij i ij i
In the last term, N = i ci ci is the total number of electrons in the system. Because V N is a constant, this term just shifts the total energy by a
constant, and thus has no other physical contribution (can be ignored if we are not interested in the total energy).
For tight-binding models, a typically approximation is to assume that electrons can only hop to its nearest-neighbor sites. In reality, long-range
hopping is allowed, but their amplitudes are small (decay exponentially as distance increases). Therefore, in many cases, we just need the
nearest-neighbor hopping terms to describe the systems. Due to the translational symmetry, all nearest-neighbor hoppings shall have the same
hopping strength. If we assume that this hopping strength is a real number t, the Hamiltonian is
H = -t ci c j + c j ci = -t ci ci+1 + h.c.
ij i (6.6)
Here, ij implies that i and j must be neighbors. On the right hand side, h.c. means Hermitian conjugate. Notice that the second term is in fact
the Hermitian conjugate of the first term, so we just use h.c. to represent it.
78 Phys540.nb
Fourier series: typically, Fourier series is used to describe a periodic function in the real space, which will have a describe set of wave vectors
in the k space. Here, it is the opposite. We have a continuous k-space and it is periodic (the Brillouin zone), but the real space is discrete.
i ci - k x
a
ck = (6.7)
2p
k ck
a
k x
ci = (6.8)
2p BZ
ck , ck' = i ci - k xi , j c j k' x j =
1 1
2 pa 2 pa
(6.9)
i, j ci , c j = di, j - k-k' xi
= - k-k' i a
1 1 1
2 pa 2 pa 2 pa
- k xi k' x j
= a dk - k ' a = dk - k '
i, j i
ci , c j = k ck i , k ' ck' =
1 1
2 p a 2 p a
k x - k' x j
BZ BZ
(6.10)
Hamiltonian in k-space We can transfer the Hamiltonian into the k-space. In real space, it looks like
2 p a 2 p a
- k a j
=
BZ BZ
(6.12)
j k k ' ck ck'
- k'-k a j
= k k ' ck ck' dk - k ' = k ck ck
1
2 p a
k' a k' a ka
BZ BZ BZ BZ BZ
h.c. = c j c j+1 = k ck ck k a = k ck ck - k a
(6.13)
j BZ BZ
For a solid, we know that the total energy of electrons (ignore interactions) is
E = k en k nn k (6.15)
n
where n sums over all bands, en k is the dispersion relation for band n and nn k is the occupation number for the Bloch wave state in band n
BZ
with momentum k. In second quantization, this formula implies that the Hamiltonian is
Here, gn,k is the creation operator for a Bloch wave yn k r = un k r k r . If we compare this formula with the tight-binding Hamiltonian (in k-
BZ
space), we find immediately that the tight-binding model we considered here has only one energy band. And our ck operator is in fact the
In the formula above, we treat k as a continuous variable. In many cases, it is useful to treat k as discrete values (where k turns into k ).
Here, we briefly discuss about the discrete Fourier transform. Consider a discrete function fi , where i = 1, 2, 3 N marks different lattice site.
In addition, we assume the periodic boundary condition fN +i = fi . We can define
j f j - k a j
1
fk = (6.17)
N
where a is the lattice constant and j marks different lattice sites.
And it is easy to prove that
k f k k a j
1
fj = (6.18)
N
Same as j, the wave vector k here is also a discrete variable. This is because fN+i = fN (our system has a finite size)
k f k k a j+ a N = k f k k a j k a N
1 1
f j+N = (6.19)
N N
k f k k a j
1
fj = (6.20)
N
j f j - km a j = j f j j f j
- ma j
1 1 2p 1 -
2p
m j
f km = Na = N
(6.22)
N N N
For km+N , by definition
j f j - km+N a j = j f j j f j
- m+N a j
1 1 2p 1 -
2p
- 2 p j
m j
f km+N = Na = N
(6.23)
N N N
Because j is an integer, the factor - 2 p j = 1. Therefore
j f j
1 -
2p
m j
f km+N = N = f km (6.24)
N
As a result, we can limit the value of m to be -N 2 m < N 2. If m is not in this range, the value of f km can be obtained using the periodic
condition f km+N = f km
N N N
m=- ,- + 1, - 1, (6.25)
2 2 2
For the wave vector k, this means that
f k+2 pa = f k (6.26)
So, we can confine the value of k into the range of -p a k < p a, which is the first Brillouin zone. For k outside the first Brillouin zone, we
can find the corresponding f k using the periodicity f k+2 pa = f k
p p 2p p 2p p 2p
k = - , - + 1 , - + 2 , - , (6.27)
a a L a L a L
Two useful Identities:
80 Phys540.nb
k k a j - k a j' = d j, j'
1
(6.28)
N
j k a j - k' a j = dk,k'
1
(6.29)
N
Now, let us consider a slightly more complicated situation, i.e. a 1d chain formed by two different types of atoms a and b).
6.1.3. Example 2: a two-band model in 1D
i ai k x
1
ak = (6.33)
N
k ak - k x
1
ai = (6.34)
N
i ai k x
1
bk = (6.35)
N
k ak - k x
1
bi = (6.36)
N
Therefore, we know that
j a j b j = j k ak - k a j+ra k' bk' k' a j+rb = k k' ak bk' j - k a j+ra k' a j+rb =
1 1 1
N N N
(6.37)
k k' ak bk' j - k-k' a j
= ak bk' dk,k' = ak bk k rb -ra
1
- k ra k' rb - k ra k' rb
k k' k
N
This conclusion is generic. In k-space, hoppings from b to a result in a term in Hamiltonian k ak bk k rb ra . The phase factor here is
determined by how far the electron hop, i.e. rb - ra . If we apply the same conclusion to the hopping from a to b, we find immediately that
j a j b j = k ak bk k a2
2
(6.39)
j b j a j+1 = k bk ak k a2 (6.40)
i ai ai = k ak ak (6.41)
and
Phys540.nb 81
i bi bi = k bk bk (6.42)
H = -t ak bk k a2 + bk ak k a2 + bk ak - k a2 + ak bk - k a2 + Va ak ak + Vb bk bk =
k k k
-2 t ak bk cos + Va ak ak + Vb bk bk
ka ka (6.43)
+ bk ak cos
k
2 2
We can write it in a matrix form:
H = ak , bk
ka
Va -2 t cos ak
2
(6.44)
k
-2 t cos
ka
Vb bk
2
For any tight-binding models with two quantum states per unit cell, the Hamiltonian can be written in terms of a two-by-two matrix in
the k space:
H = ak , bk Hk
ak
(6.45)
k bk
where H is a 22 Hermitian matrix as a function of k. It is called the kernel of the Hamiltonian. Because Hk contains all the information of
the Hamiltonian H, it is often called the Hamiltonian in literature. However, it is important to keep in mind that Hk is only part of the
Hamiltonian. The Hamiltonian H must be gauge invariant, but Hk is not. For example, if we change a a f , the Hamiltonian H is
invariant, but the kernel Hk is NOT.
For the model considered here,
ka
Va -2 t cos
Hk =
2
ka
(6.46)
-2 t cos Vb
2
For more generic cases, if one have m quantum states per unit cell, H(k) will be a m m Hermitian matrix.
When we have a matrix, we know what to do. We need to find the eigenvalue and eigenfunctions of the Hamiltonian, i.e. diagonalizing the
matrix. The next two sections discuss the physical meanings of the eigenvalues and eigenvectors of Hk.
6.1.4. Eigenvalues of Hk
The eigenvalues of Hk give us the dispersion relations. At each k point, one can define a unitary transformation
= Uk -1 k
ck a
(6.47)
dk bk
ck dk = ak bk Uk (6.48)
where Uk -1 = Uk
H = ck , dk Uk + H Uk
ck
(6.49)
k dk
If we choose Uk such that Uk H Uk is a diagonal matrix,
Uk H Uk -1 =
ec 0
(6.50)
0 ed
Then, the Hamiltonian becomes
H = ck , dk k = ec k ck ck + ed k dk dk
ec 0 c
(6.51)
k 0 ed dk k k
We know that using Bloch waves (which are eigenstates of the Hamiltonian), the total energy is
E= em k nm k = e1 n1 k + e2 n2 k + e3 n3 k + (6.52)
where em k is the dispersion relation for the mth band and nm k is the occupation number for the quantum state in the mth band with momen-
k,m k k k
tum k. Therefore, in terms of Bloch waves, the Hamiltonian should take the form:
82 Phys540.nb
where gn,k is the creation operator for a Bloch wave in band n at momentum k. If we compare this formula with Eq. 6.51, we find that in this
the other band. For the bands created by ck , its dispersion relation is ec k, while the other hand has a dispersion relation ed k.
model we get two energy bands. ck creates a Bloch wave with momentum k in one of the bands. dk creates a Bloch wave with momentum k in
2 t cos +
Va + Vb ka 2 Va - Vb 2
ec = - (6.54)
2 2 2
2 t cos +
Va + Vb ka 2 Va - Vb 2
ed = + (6.55)
2 2 2
If we have a model with m orbitals per unit cell, Hk would be a m m matrix. This matrix will have m eigenvalues, which results in a
m-band model and each eigenvalue en k is the dispersion relation for one of the bands.
Bottom line: eigenvalues of H(k) tell us the dispersion relation.
6.1.5. Eigenvectors of Hk
The eigenvectors Hk gives us the Bloch waves.
Lets start from the two band model discussed above as an example. Here, the two-by-two matrix Hk has two eigenvalues, ec k and ed k. For
each eigenvalue, the corresponding eignevector is a 2-component vector:
v- a k v- a k
v- b k v- b k
H = ec (6.56)
v+ a k v+ a k
+
k v+ b k
H = ed (6.57)
v b
ck = v- a k ak + v- b k bk (6.58)
dk = v+ a k ak + v+ b k bk (6.59)
We know that a and b are the creation operators for plane waves (because they come from Fourier transformations) and we also know that ck
and dk create Bloch waves. The relation between plane waves and Bloch waves is
yn,k x = un, k x
k x
(6.60)
N
So, the coefficients v a and v b k here are in fact the discrete version of un, k x.
Bottom line: eigenvectors of H(k) tell us un, k .
We have learned that the Berry connection An k is defined as
An = - un,k un,k
(6.61)
k
An = - x un, k x un, k x
*
(6.62)
k
v- a k
A- = - v- a k* v- b k*
v- b k
(6.63)
k
v+ a k
A+ = - v+ a k* v+ b k*
v+ b k
(6.64)
k
In general, for a m band model, where Hk is a m m matrix, each of the eigenvector gives us the Bloch wavefunction for one of the m bands.
We can use each eigenvector to compute the Berry connection, the Berry curvature and the Chern number for that band
Bottom line: the eigenvectors are Bloch wave functions.
6.1.6. Summary
The key properties of a tight-binding model is coded in Hk , which is a m m Hermitian matrix. Each component is a function of k. (In
other words, Hk is a matrix function of k.)
The eigenvalues if H (as a function of k) gives the band structure (the dispersion relation) for each bands en k with n = 1, 2, m
The eigenvectors as a function of k gives the Bloch wave: un,k a, where n=1,2,, m is the band index and a=1,2m marks different site
Using these un,k a, we can define the Berry connection, Berry curvature and the Chern number. Just replace the integral in the real space
in a unit cell.
by summing over a = 1 m
Before 80s, people stop at step #2 (computing the eigenvalues), without calculating the eigenvectors. This is because eigenvectors are the
wavefunction, which cannot be measured directly in experiments. After the discovery of topological insulators, physicists realized that although
the wavefunction can not be measured directly, it contains the topological information, which is a physical observable (e.g. the Hall
conductivity).
Here, we assume D>0 and t>0 and -4 |t|<m<4 |t|. In real space, this Hamiltonian corresponds to a square lattice and on each site there are two
quantum states. Please notice that here I use m to refer to a control parameter, which is NOT the chemical potential.
H = H0 k I + H k s
(6.67)
Hx k = D sin kx (6.70)
H y k = D sin k y (6.71)
E = H0 k H k = H0 k Hx k2 + H y k2 + Hz k2
(6.73)
This is pretty much the same as the spin system, where the eigen-energies of the are
E = constant m B (6.74)
For a two band model, the top band has energy E+ H0 , while the lower band has E- H0 . The energy gap between the two bands is:
Dk = E+ k - E- k = 2 H k
(6.75)
As long as H k 0, the two band will not cross with each other. Lets now focus on the lower band E- ), its eigenvector is
Hz k - H k
- k
I
1
N I Hx k + H y k
u = (6.76)
Hz - H k Hz k2 Hz - Hz k
- k
I
1 1 1 1
Hz - 0
Hx k + H y k
I I I I
u = = = = (6.77)
N N 0 N 0 N 0
Hx k = D sin kx = 0 (6.79)
H y k = D sin k y = 0 (6.80)
Remember that we assumed m < 4 t. In fact, there is another way to write down the same eigenvector (i.e. a phase shift)
Hz + H k
-Hx k + H y k
-Hx k2 -H y k2
Hz - H k Hx k+ H y k Hx k+ H y k
uII - k =
1 1 1
N I Hx k + H y k N II Hz + H k N II Hz + H k
= = (6.82)
Hz + H k
Hx k+ H y k
- k - k
I II
The two wavefunctions u and u differ by a phase
uII - k = uI - k fk (6.83)
where
Hz + H k
Hx k+ H y k
fk = (6.84)
Hz + H k
H x k+ H y k
This new wavefunction is well defined at Hx k = H y k = 0 and Hz k > 0. However, it is NOT well defined at Hx k = H y k = 0 and
Hz k < 0. There, we find
Phys540.nb 85
-Hx k + H y k
uII - k =
0
Hz k + Hz k Hz k - Hz k
1 1 1 1
Hz k + H k Hz k + Hz k2
0 0
N II N II N II N II
= = = =0 (6.85)
Hx k = D sin kx = 0 (6.87)
H y k = D sin k y = 0 (6.88)
Therefore, we need to cut the BZ into two areas and use two different wave functions to describe the Bloch waves. They are connected by a
gauge transformation
uII - k = uI - k fk (6.90)
A- II k = A- I k + k fk (6.91)
This is in strong analogy to the magnetic monopole case, where we need to different gauge fields.
Some comments:
These singularities are NOT physical. If one measures any physical observables, there is no singularity anywhere in the momentum space.
However. for the wavefunction and the Berry connection, which are not physical observables, there is always some singularity for this
Hamiltonian.
The location of these singularity points depends on the gauge (phase) choice. In other words, the location of the singularities has no
physical meaning either.
Only one thing about these singularities is physical, its existence. There must be some singularity points. This statement is independent of
gauge choice and it tells us that the topological index is nonzero.
Lets compute the topological index for this model. For these model, there are four special points which satisfy Hx = H y = 0. They are
Hz k - H k
- k
II
1
N I Hx k + H y k
u = (6.92)
Thus. the total Berry curvature (2p times the Chern number) is
k W- = k A- = k A- = 0 (6.95)
BZ BZ BZ
k W- = 0.
1
C= (6.96)
2p BZ
Dk = E+ - E- = 2 H k
(6.97)
Dk = 0 at k = p, p.
The gap closes at k = p, p, i.e. the two energy bands touch with each other at k = p, p. This gives us a Dirac point. Here, the system is not
an insulator, but a metal (a semi-metal). So we cannot define a topological index.
Remember that we showed early on, to change the topology of an insulator, one need to close the gap. And here is the gap closing.
Hz k - H k
- k
I
1
N I Hx k + H y k
u = (6.98)
Hz k - H k
- k
II
1
N I Hx k + H y k
u = (6.99)
The wavefunctions for these two regions are connected by a gauge transformation
uII - k = uI - k fk (6.100)
And the Berry connection are related also by the same gauge transformation.
A- II k = A- I k + k fk (6.101)
k W- = k A- + k A- = k A- I + k A- II = k A- I -
I II
kA- II =
BZ DI DII DI DII DI DI
kA- I - A- II = - k k fk = -
2p
(6.102)
q q f = -fq = 2 p - fq = 0 = fq = 0 - fq = 2 p
DI DI
fq = 0 - fq = 2 p = 2 p n (6.103)
Therefore, the Chern number is quantized. For the model we considered here:
H0 k = 0 (6.104)
Hx k = D sin kx (6.105)
H y k = D sin k y (6.106)
If we choose DI to be a very small circle with radius k ~ 0, then around the circle, we can expand everything as a power series of small k.
Hx k = D sin kx D kx + Ok 2 (6.108)
H y k = D sin k y D k y + Ok 2 (6.109)
Hz k = -2 t cos kx - 2 t cos k y - m = -2 t - m + Ok 2
(6.110)
Hz + H k
Hx k + H y k
Hx k+ H y k Hx k+ H y k
1
D kx + D k y kx + k y k q 1
Hx k + H y k
fk = = = = = = = = - q (6.111)
Hz + H k k q q
D kx + D k y kx + k y
Hx k+ H y k
1
H x k+ H y k
Phys540.nb 87
Here, we transfer kx + k y into polar coordinate, which is k q . This result tells us that
fk = -q (6.112)
Therefore,
k W- = fq = 0 - fq = 2 p = 0 - -2 p = 2 p (6.113)
BZ
So,
k W- = 1
1
C= (6.114)
2p BZ
6.2.10. Summary
This model has four phases. Two topological phases with C=+1 and two trivial insulator phase with C=0.
A topological phase and a trivial insulator phase are always separated by a phase transition, which is known as a topological phase
transition.
Across the topological phase transition, the topological index changes its value
Across a topological transition, the insulating gap closes and then reopens (generically true)
Gap closing is the necessary condition for a topological transition, but it is not sufficient. One may close and reopen the gap without
changing the topological index. e.g. the m=0 point here.
Two sites per unit cell (two sublattices) a and b (red and black respectively). The green arrow indicates the lattice vectors v 1 and v 2 . If we
shift the lattices by m v 1 + n v 2 with m and n being integers, the lattice is invariant.
V r = V r + m v 1 + n v 2
(6.115)
Define a to the length of the nearest-neighbor (NN) bonds. Then we can show that v 1 = 3 a, 0 and v 2 = - 3 2 a, 3 2 a. If we only
with
e 1 = 0, a
(6.118)
3 a
e2 = - a, - (6.119)
2 2
3 a
e3 = a, - (6.120)
2 2
Here the sum i sums over all unit cells (or say all red sites). If we go to the momentum space, by performing the 2D Fourier transformation,
i ai k r
1
ak = (6.121)
N
k ak - k r
1
ai = (6.122)
N
i ai k r
1
bk = (6.123)
N
k ak - k r
1
bi = (6.124)
N
Phys540.nb 89
=
i
N
k k' i k k' k
N
Notice that, as we proved early on, we get a phase factor exp k r a - r b , which only depends on the separation between a and b sites. If we
repeat the same procedure for the other two bonds, we get
H = -t ari bri +e1 - t ari bri +e2 - t ari bri +e2 + h.c.
i i i
= -t ak bk - t bk ak k e1 + k e2 + k e3
- k e1 - k e2 - k e3
+ +
k k
H12 k
(6.126)
= ak bk
0
ak
H21 k
k bk
0
H12 k
Hk =
0
H21 k
(6.129)
0
e k = H12 k = t
3 3
3 + 2 cos 3 kx a + 4 cos kx a Cos ky a (6.130)
2 2
90 Phys540.nb
Fig. 2. The contour plot of the energy dispersion for the lower band (e- as a function of kx and ky ). The red dash lines mark the first BZ, which is a hexagon.
The dispersion e is a periodic function of k space (the hexagon repeats itself in the figure shown above). For the lower band, its energy
minimum is located at k = 0. The maximum of e- is reached at the corners of the BZ. The first BZ is a hexagon. It has six corners. However,
due to the periodic structure in k-space, the three corner points with q=0, q=2p/3 and q=4p/3 are the same point (their momenta differ by a
reciprocal vector). Similarly, the three corners with q=p, q=p+2p/3 and q=p+4p/3 are the same point. Therefore, there are only two different
corner points and they are known as the K and K points, where
4p
K= ,0 (6.131)
3 3 a
and
4p
K'= - ,0 (6.132)
3 3 a
For most of the momentum points, one of the two bands has positive energy e+ > 0 and the other one has negative energy e- < 0. However at
the corner of the BZ, K and K, the two bands are degenerate e+ = e- = 0.
e K = H12 K = t
3 3
3 + 2 cos 3 kx a + 4 cos kx a Cos ky a =
2 2
t 3 + 2 cos
4p 3 4p 3
3 a + 4 cos a Cos 0 = (6.133)
3 3 a 2 3 3 a 2
4p 2p 1 1
t 3 + 2 cos + 4 cos = t 3+2 - +4 - = 3-3 =0
3 3 2 2
Two bands have the same energy at K and K, and they are in fact band crossing points.
Phys540.nb 91
Fig. 3. The energy dispersion for both bands (e as a function of kx and ky ) in the first BZ (within the red dash lines mark in the figure above).
Near K or K points, the energies of the two bands are linear functions of momentum e k - K. To see this, we expand e k near k ~ K
and k ~ K '
e k = e K + q = t 3 + 2 cos 3
4p 3 4p 3
+ qx a + 4 cos + qx a Cos qy a =
3 3 a 2 3 3 a 2
(6.134)
qx 2 + q y 2 + Oq2 = t a q + Oq2
3 3
t a
2 2
+ Oq2 t a qx sx + q y s y = c q s
3 0 qx - q y 3
Hk = HK + q = ta (6.135)
2 qx + q y 0 2
Near the K point, we have
+ Oq2 - t a qx sx - q y s y = -c q sx s sx
3 0 qx + q y 3
Hk = HK ' + q = - t a (6.136)
2 q x - q y 0 2
Here c is the speed of light. Each of them is a Weyl fermion. These two Weyl fermions with opposite chirality forms a Dirac fermion.
Dirac fermions we learned in quantum mechanics:
0 c q s
t y =
y (6.137)
c q s 0
If one make an unitary transformation (changing the basis, which doesnt change any physics)
92 Phys540.nb
1 1
0 0
2 2
1 1
0 0
2 2
y' = 1 1
y
0 - 0
2 2
1 1
- 0 0
2 2
-c q sx s sx
0
t y ' = y' (6.139)
0 c q s
The Dirac point (band crossing points) in a honeycomb lattice is stable as long as the space inversion symmetry r -r and the time reversal
symmetry t -t are preserved. We will come back to this point latter. No matter how one perturb the systems (e.g. adding longer-range
hoppings), the Dirac point is always there as long as the two symmetries mentioned above are preserved. For graphene, the lower band is filled
Ns is Ne NS = 1 2. However, it is worthwhile to notice that the ratio between Ne and the number of unit cells N is 1, because there are two sites
and the upper band is empty, which is known as half-filling. The half here means that the number of electrons Ne over the number of sites
in each unit cell. So one of the two bands are totally filled. By gating, one can tune the Fermi energy slightly away from the Dirac point, which
is known as a dopped graphene.
Now, lets consider a discrete lattice. Consider three sites a, b and c. The hopping strength between these three sites are tab tbc and tca respec-
tively. If a particle hops from a to b and then to c, the hopping strength around this loop is:
tab tbc tca = tab fab * tbc fbc * tca fca = tab tbc tca fab +fbc +fca (6.140)
B S
e
fab + fbc + fca = (6.141)
If B is nonzero inside the triangle formed by these three sites, the phase for these hoppings are nonzero.
Please notice that (1) tab and tba has opposite phase, due to the Hermitian condition (One can also prove this using the Fermis golden rule,
which says that the tunneling amplitude from the state |f> to |i> is the complex conjugate of the tuning amplitude from |i> to |f>).
tab = tba * (6.142)
(2) The individual phases for tab , tbc and tca have no physical meaning and their phases depend on the gauge choice. However, the total phase
around a loop is independent of gauge, and in fact it is a physical observable, i.e. the magnetic flux.
Proof:
We know that the phase of the hopping term is
fab = e A l
b
(6.143)
a
Underage transformation: A A + c
The complex hopping strength induced by B fields breaks the time-reversal symmetry because B -B under time reversal. (in other words,
under time-reversal one needs to flip the sign of all these phases).
This complex phases can be realized (in theory) by applying a staggered B field, which is positive near the center of each hexagon and negative
near the edges. The NNN hoppings are from an a-site to another a-site (and from a b-site to another b-site). For a-to-a hoppings, there are three
different types of NNN bonds, along q=0, 2p/3 and 4p/3. Same is true for b-to-b hoppings. So the Hamiltonian is:
HNNN = -t ' f ari ari +v1 - t ' f ari +v1 ari -v3 - t ' f ari -v3 ari + h.c.+a b and f -f (6.146)
i i i
Here, v1 and v2 are marked on the first figure of this section with v 1 = 3 a, 0 and v 2 = - 3 2 a, 3 2 a. v 2 = - 3 2 a, -3 2 a
HNNN = -t ' f ari ari +v1 - t ' f ari +v1 ari -v3 - t ' f ari -v3 ari + h.c.+a b and f -f
= -t ' f ak ak - kv1 + - kv2 + - kv3 + h.c. +a b and f -f
i i i
H11 k H12 k
k
H = HNN + HNNN = ak bk k
H21 k H22 k
a
(6.148)
k bk
(6.149)
94 Phys540.nb
(6.150)
If one computes the eigenvalues of H(k), one find that the two bands never cross with each other for any k (if t is non-zero and f is NOT an
integer multiplied by p).
Fig. 6. The energy dispersion for both bands (e as a function of kx and ky ) in the first BZ (within the red dash lines mark in the figure above).
H11 k + H22 k
H0 = = -2 t ' cos f cosk v1 + cosk v2 + cosk v3 (6.154)
2
H11 k - H22 k
Hz = = -2 t ' sin f sink v1 + sink v2 + sink v3 (6.155)
2
e k = H0 k Hx k + H y k + Hz k
2 2 2
(6.158)
e+ k - e- k = 2 Hx k + H y k + Hz k
2 2 2
(6.159)
e+ k - e- k = 2 Hx k + H y k + Hz k = 2 Hz k = K = 6
2 2 2
3 t ' sin f (6.160)
at the K point
They have opposite signs (as long as f is not n p). Based on what we learned last time, this means that one cannot define the wavefunction in
Phys540.nb 95
the whole BZ. We need to cut the systems into two regions. The region I contains the K point, the region II contains the K points. And we need
to use different eigenvectors for these two regions. Using the same method we learned in the last lecture, one finds that the Chern number here
is 1.
Here, we can draw a small circle around the K point. Inside the circle, we use wavefunction uI . Outside it, we use uII .
Hz + H k
Hx k + H y k
Hx k+ H y k qx + q y 1
Hx k + H y k
fk = = = = = - q (6.163)
Hz + H k q
qx + q y
H x k+ H y k
HPotential = V + M ai ai + V - M bi bi = V N + M ai ai - M bi bi (6.164)
i i i i
The V part (average potential between a and b sites) just adds a constant term to the energy, since the total particle number N is conserved. So
we can drop the V term and only consider the difference between the potential energies at a and b sites (M).
In k-space
HPotential = M ai ai - M bi bi = M ak ak - M bk bk = ak bk M sz
ak
(6.165)
i i k k k bk
It adds a sz component to the Hamiltonian. Same as the NNN complex hopping, this term also opens a gap at the Dirac points. At K and K, H
now has the same sign (H = M for any k). So, we can use one wave-function for the whole BZ and thus the system is a trivial insulator.
Q: What will happen if we have both HPotential and HNNN ?
A: We just need to look at the signs of Hz at K and K points. If they have the same sign, we can use one wavefunction to cover the whole BZ,
so C = 0 (trivial insulator). If they have opposite signs, the system is a topological insulator with C=1
At the K point,
at the K point
Therefore, as long as M < 3 3 t ' sin f , the system is an topological insulator (Hz flips sign). If M > 3 3 t ' sin f , Hz is always
positive (or negative) and thus the system is topologically trivial. The marginal case M = 3 3 t ' sin f is a topological transition, where
Hz = 0 at either the K point or the K point. Because Hx = H y = 0 at these two points, the gap must be zero at one of the two points.
Remarks:
The model of Haldane is the first example of a topological insulator beyond quantum Hall effect.
It demonstrates that topological insulator is a generic concept, which may appear in any insulating systems (NOT just quantum Hall).
It also demonstrates that as long as the topological index is nonzero, one will observe all the topological phenomena expected for a
quantum Hall state, including the quantized Hall conductivity and the existence of the edge states.
The key differences between the model of Haldane and the quantum Hall effects are (1) the B field is on average zero in the model of
Haldane while the QHE has a uniform B field and (2) there is a very strong lattice background in the model of Haldane while the QHE
requires weak lattice potential.
Systems similar to the Haldanes model are known as topological Chern insulators or Chern insulators (average B is 0 and have a strong
lattice potential). But sometimes, Chern insulators are also used to refer to the quantum Hall effect.
The model of Haldane is also the foundation to explore more complicated and exotic topological states. For example, the time-reversal
invariant topological insulators was first proposed using a modified Haldanes models, which we will study latter in the semester.
96 Phys540.nb
6.4. Some symmetry properties of the Berry curvature F and the Chern number.
If the system is time-reversally invariant, the time-reversal symmetry implies that en k is invariant under time-reversal transformation
T en k = en k (6.169)
Here, T changes k to -k. In addition, because un,k r is in general a complex function, T changes the function to its complex conjugate. If the
system is time-reversally invariant,
T un, k r = fk un, k r (6.172)
By comparing the two equations above, we found that for a system with time-reversal symmetry,
This arbitrary phase is here because wavefunctions are defined up to an arbitrary phase
Berry connection An k = - un,k k un,k
The Berry connection is defined as:
So we have
An -k = An k + k ck (6.177)
Bottom line: For systems with time-reversal symmetry, An k and An k differs by a gauge transformation k ck.
Phys540.nb 97
So we have
Fn -k = -Fn k (6.182)
kFn k
1
The Chern number C =
2p
kx k y Fn k = - kx k y Fn -k = - kx k y Fn k = -C
1 1 1
TC = T (6.183)
2p 2p 2p
If the system has time-reversal symmetry,
TC = C, (6.184)
By comparing the two equations above, we found that for a system with time-reversal symmetry,
IAn k = An -k (6.191)
So we have
An -k = An k + k ck (6.193)
Bottom line: For systems invariant under space inversion, An k and An k differs by a gauge transformation k ck.
Berry curvature Fn k = -eij i un,k j un,k
IFn k = Fn -k (6.194)
So we have
Fn -k = Fn k (6.196)
Bottom line: For systems invariant under space inversion, Fn k is an even function of k
Time-reversal symmetry tell us Fn k is an odd function of k. If system have both T and I symmetry, F must be both an even function and an
odd function. So F=0 at any k point.
kFn k
1
The Chern number C =
2p
IC = C (6.197)
So, we have
Fn k = -Fn k (6.200)
f = e B S = e A. l (6.201)
Under time-reversal f turns into - f , because time-reversal is anti-unitary. So the A-B phase changes sign
Tf = -f (6.202)
T B S = - B S (6.203)
D D
Therefore, we have f = -f. So we have f=0 for any region D, which implies that B = 0.
Q: Do we really need to have B = 0 to preserve the time-reversal symmetry.
A: NO!
This is because phase is only well-define up to mod 2p. The time-reversal symmetry requires f = - f , which does NOT implies f = -f. In
time-reversal symmetry we just need f = n p while n dont need to be 0. So we need to have D B S = n p for any D. This means that B can
fact, as long as f = -f + 2 n p, the A-B phase will be the same before and after the time-reversal transformation. This means that to preserve the
i ni p dr - ri
B= (6.205)
e
For this B field, the integral of B in region D is just
f = e B S = ni p
'
i
(6.206)
Here the sum i ' is over all ri inside D. A delta function in B is a magnetic flux, which is known as a np-flux. These fluxes dont break the
time-reversal symmetry. In addition, it worthwhile to point out that for the A-B phase is only well defined up to mod 2p. So all the 2np fluxes
give the same A-B phase, which is 0. All the (2n+1)p fluxes give the same A-B phase, which is p.
f = F k2 (6.207)
D
IT f = IT F k k 2 = - F k k 2 = -f (6.208)
D D
f = -f + 2 n p (6.209)
so
f=np (6.210)
As a result, if we have IT symmetry, D F k 2 =np for any region D. So F must be either 0 or some delta functions.
F k = ni p dk - ki (6.211)
i
These delta functions are known as Berry fluxes. Because the Berry phase is only well defined up to mod 2p, we have in general two types of
Berry fluxes: 0 and p. And a p flux is a Dirac point.
H = vF
0 kx - ky
(6.212)
kx + ky 0
Using polar coordinates
0 - f
H = vF k (6.213)
f 0
The eigenvalues for this matrix is e = vF k. The eigenvectors are:
1 - f 1 -- f
u+ = and u- = (6.214)
1 1
2 2
The Berry connection in the polar coordinates has two components, radius and angle.
A+k = - u+ k u+ = 0 (6.215)
A+f = - u+ f u+ = - - f 1 f f 1
1 1 -- f 1 - - f 1
=- =- (6.216)
k k 1 k 2 1 2k
2 2
Lets choose a small circle around the Dirac point, the flux through this circle is:
c = F k = Ak = Af k f = - k f = - f = -p
2p 2p 1 1 2p
(6.217)
0 0 2k 2 0
lattice translations x x + a and y y + a, lattice momentum is a good quantum number (a conserved quantity). Momentum conservation
Consider one electron moving in an infinite 2D lattice (for simplicity, we consider a square lattice here). Because the lattice is invariant under
kx , H = k y , H = 0
means that
(6.218)
In addition, we know kx , k y = 0. With three operators which commute with each other, quantum mechanics tells us that we can find common
eigenstates for all these three operators, and we can use these eigenstates as the basis for the Hilbert space. This set of basis looks like:
Phys540.nb 101
This state is the eigenstate of H, kx and k y with eigenvalues en , kx and k y respectively. Here, one need a sub-index (n) to distinguish different
en kx , k y
bands. So we have the band structure:
(6.220)
So we cannot define common eigenstates for H, kx and k y , but we can still find eigenstates for H and kx , because they commute with each other.
yem ,kx (6.222)
Here, again, we need an extra index distinguish different states with the same kx . Here I emphasize that m is NOT just the band index n. It
includes information for both n and k y . So now, energy is a bunch of function of kx
em kx (6.223)
where m = 1, 2, 3 NS . We have NS functions of kx . We can draw these NS functions on the kx - e plane, which gives us NS curves, which is
our 1D dispersion.
6.6.3. Examples
tions along the x axis x x + 3 a, so the x-component of the momentum is a conserved quantity kx , H = 0. So we can find common
We consider the model of Haldane for a system with infinite size along x, by finite width along y. The Hamiltonian is invariant under transla-
lines coupled together, so the width are described by the number of chains one have in this infinite stripe N. For em kx , we have m=1,2,2 N.
eigenstates of kx and H. The system has two edges: one on the top, one at the bottom. We can consider this lattice as a bunch of 1D (horizontal)
First, lets consider the case without NNN hopping (graphene, with two Dirac cones). Here, for the first panel, we show em kx for a system with
This factor of 2 comes from the fact that we have two sites in each unit cell for a honeycomb lattice.
width N=10 so there are NS = 2 N = 20 lines. The second panel is the same calculation for a system with width N=100 NS = 2 N = 200. The
last panel shows the bulk band structure (side view).
3 3
2 2
1 1
-3 -2 -1 1 2 3 -3 -2 -1 1 2 3
-1 -1
-2 -2
-3 -3
Fig. 7. the energy spectrum for a infinite-long ribbon (the honeycomb lattice)
The 2D figure of em kx is in some sense the 3D band structure en kx , k y projected onto a 2D plane. We can see here an upper band and a lower
band and 2 Dirac cones. The system is gapless.
Now, lets consider the topological case, with complex NNN hoppings. The first panel shows the energy dispersion for an infinite stripe and the
second one shows the bulk band structure for an infinite 2D system.
102 Phys540.nb
-3 -2 -1 1 2 3
-1
-2
-3
Fig. 8. the energy spectrum for a infinite-long ribbon (the model of Haldane)
Here, I choose the parameter f=p/2, tNN = 1 and tNNN = 0.2. As one can see, for the infinite stripe, there are two bands, whose energy spectrum
coincide with the bulk band structure for infinite systems. But in addition, there are two extra lines shown inside the gap, which are the metallic
edge states. By looking at the wavefunctions (see the interactive figures on the course website), one find that one of the in gap state is localized
near the top edge, while the other is localized near the bottom edge. If we consider the momentum region (0,2p), instead of (-p,p), we find that
(v = e k), one of the edge states has positive velocity (right moving) while the other one is right moving (negative velocity).
one of the two edge states has positive slop and the other one has negative slop (left moving). Because the slop is the velocity of electrons
1 2 3 4 5 6
-1
-2
-3
Fig. 9. the velocity of the edge states