1

BRIEF REVIEW ON TIGHT-BINDING MODEL

Basis vetors:

1 X i~k(R+~
~ r )
~ ~r ),
~k (~r) =
e
(~r R
N ~

(1)

where

~ : the Bravais lattice vector

R

(2)

: spins, orbitals, basis (sublattice)

(3)

~k, : orbitals

(4)

N : the number of orbitals

(5)

~r : the position of the orbital with an index

(6)

~ in a unit cell. Therefore, an orbital having labeled by is located

~r is defined with repect of R
~ + ~r .
at R
Tight binding Halmiltonian:

H(~k) =

r) ~ (~r)
dd~r ~k, (~r) H(~
k,

=
Here we assume we know a single-particle Hamiltonian H

|p
~|2
2m

(7)

+ V (~r) defined in d-dimensional

space.

The energy eigen states:

n,~k (~r) =

un~k ()~k, (~r)

(8)

with the coefficients un~k (~r) satisfying

X

H(~k) un~k () = En~k un~k ()

(9)

or if using the braket notation,

H(~k) |un~k ()i = En~k |un~k ()i.

(10)

2
Here n is a band index and we assume the basis is orthogonal.
Note that using Eq. 7, one can show
~ = V (G)
~ 1 H(~k)V (G),
~
H(~k + G)

(11)

~ is a matrix having matrix elements of V (G)

~ , defined as
where V (G)
~ r~
~ = eG
V (G)
,

(12)

~ is a reciprocal lattice vector, and is the kronecker delta. The above Eq.12 shows how
G
two Hamiltonians defined at two (equivalent) k points are connected. We will frequently use this
relation later when we discuss point-group symmetry transformations.
On the other hand, we can rearange the matix component of the Hamiltonian H (~r) in a more
useful form as below.
Z

r)~ (~r)
dd~r~k (~r) H(~
k
Z
X
X
1
~ ~0
~ 0 ~r )
=
dd~r eik(R +~r ) (~r R
N

H(~k) =

~
R

(13)

~0
R

~ ~

r) eik(R+~r ) (~r R
~ ~r )
H(~
X
X
1
~ ~ ~0
eik(RR +~r ~r )
=
N
~ R
~0
R
Z
~ 0 ~r )H(~
r) (~r R
~ ~r )
dd~r (~r R

(14)

(15)

~ R
~ 0 , and ~r into R
~ +R
~ 0, R
~ 0 , and ~r + R,
~ one can tranform Eq. 15 into
By chaning variables R,

Z
X ~ ~
X
r0 ) (~r0 R
~ ~r ) 1

H(~k) =
eik(R+~r ~r ) dd~r0 (~r0 ~r ) H(~
(16)
N
~
R

~0
R

~
If we define H (R),
~
H (R)

r0 ) (~r0 R
~ ~r ),
dd~r0 (~r0 ~r ) H(~

(17)

finally we can obtain

H(~k) =

~ ~

~ .
eik(R+~r ~r ) H(R)

(18)

~
R

~ . The physical meaning of the hopping

Modeling a system is to design the hopping matrix, H(R)
matix is the energy gain or loss (depending on its sign) for an electron, tightly bound to an
~ + ~r . The electron collects phase,
orbital indexd at ~r , to jump into an orbital indexed at R

FIG. 1: One-dimensional chain model with a single orbital in a unitcell.

~ ~
~ + ~r ). Note that R
~ + ~r ~r is nothing but a
eik(R+~r ~r ) , as it hops from (at ~r ) to (at R

~ runs all the unitcells of the material, but by assuming H(R)

~
displacement vector. Basically, R
~ + ~r is larger than a certain distance, which is again
is zero when the distance between ~r and R
~ , one can only account for a few unitcell
a part of how we model the system in terms of H(R)
near (~r ). The meaning of the hopping matrix Eq. 17 and how one can apply the formulae will
be more clear by working on the following examples.

EXAMPLES
Example 1. One-dimenstional chain with a single orbital in a unitcell.

In this example, we only consider a single orbital in a unitcell without spin or sublattice degrees
of freedom. Therefore, = = 1, and the hopping matrix (Eq. 17) is just a number depending
~ This model assumes electrons can hop only between the nearest neighboring orbitals,
only on R.
~ 11 = 0 if |R|
~ > a. The Hamiltonian at k (Eq. 18) becomes
thus H(R)

H(k)11 =

eikR H(R)11

R={0,a,a}

= H(0)11 + H(a)11 (eika + eika )

= E0 t(eika + eika )
= E0 2t cos(ka).

(19)

Here, H(0)11 and H(a)11 are the self- and nearest neighboring hopping energy, respectively,
which are parematerized as E0 and t(t > 0) respectively. Electrons usualy gains energy by

1d chain band

Energy (t)

0
ka

FIG. 2: Band structure of the 1d-chain. The self-hopping energy E0 is set to 0.

hopping energy (kinetic energy), thus the hopping parameter is modeled by t with t > 0. Having
constructed the Hamiltonian, now we are ready to solve the Hamintonian Eq. 9, but since the
Hamiltonian is only a number, not a matrix, the eigenvalue equation 9 becomes trivial and H(k)11
itself becomes the eigenenergy of the system. The ontained energy is drawn in Fig. 2. Note that
the self-hopping energy changes a reference energy and set to 0 in the figure.

Example 2. A dimerized one-dimenstional chain.

It is well-known that one-dimenstional chain develops an structural instability (the Pierce instability), and the instability is relieved by the dimerization of two adjacent atoms. The 1d chain
model discussed in the previous example can be extended to discribe this situation as shown in Fig.
??. In this model, the periodicity is doubled (2s) respecto to the 1d chain model, and the hopping parameter and distance between the nearest neibors are different depending on the hopping
direction.

FIG. 3: Dimerized one-dimensional chain model.

Since a unitcell has two orbitals, and {1,2}, and the Hamiltonian becomes a 2 2 matrix.
Without loss of generalilty, one can set the self-hopping energy to zero as a refeence energy, thus
H(k)11 = 0. Applying Eq. 17,
H(k)12 =

eik(R+r2 r1 ) H(R)12

R={0,a}
a

= eik( 2 ) (t + t) eik( 2 +) (t t).

(20)

Here the right hopping matrix, H(a)12 , is parameterized by t + t, and the left hopping matrix,
H(0)12 , is parameterized by t t to describe the dimerization. Remember that ~r is defined
~ thus the phase factor R + r2 r1 is the
with respect the Bravais lattice vector of the unitcell, R,
displacement between the two orbitals.
In general, a 2 2 Hermitian Hamiltonian can be written on the basis of the Pauli matrices,
{i , i = 0, 1, 2, 3} , with a set of real functions {hi (~k), i = 0, 1, 2, 3} , i.e.,
H(~k) =

hi (~k)i ,

(21)

i=0,1,2,3

where 0 =

1 0
0 1

, 1 =

0 1
1 0

, 2 =

0 i
i 0

, and 3 =

1 0
0 1

. The eigenvalue is then obtained as

q
2
2
2
E(~k) = h0 (~k) h1 (~k) + h2 (~k) + h3 (~k) .

(22)

Applying the above relation to our problem, where h0 = h3 = 0, we can easily obtin the eigenenergy

t/t=0.0
t/t=0.2

Energy (t)

2
/2

/2

0
ka/2

FIG. 4: Band structure of a dimerized 1d-chain.

of H(k) by |H(k)12 |. Therefore,

E(k) = |H(k)12 |


a
a


= eik( 2 ) (t + t) eik( 2 +) (t t)
r
ka
ka
+ t2 sin2
.
= 2 t2 cos2
2
2

(23)

Example 3. graphene

Graphene is a two-dimensional honeycomb lattice made of carbon atoms. The atomic structure
of graphene and the Brillouin zones (BZ) are shown in Fig. 5. The atomic structure has a basis of
two atoms per unit cell, and they will be denoted by A and B, respectively, as shown in the Fig.
5. The primitive lattice vectors of graphene are
!

3 1
,
, a2 = a
a1 = a
2 2

3 1
,
2 2

!
,

FIG. 5: Atomic structure and the 1st BZ of graphene

where a 2.46
A is the length of a primitive lattice vector. Three vectors connecting nearest
neighbors three carbon atoms are
!
1 3
a
a
, 2 =
,
1 =
3 2 2
3

!
1
a
3
, 3 = (1, 0) .
,
2
2
3

The corresponding reciprocal lattice vectors can be obtained as

!
!
4
1 3
1
3
4
b1 =
,
, b2 =
,
.
2
3a 2 2
3a 2

(24)

(25)

Two inequivalent points at the corners of the BZ can be obtained by

!

3 1
4
2
,
K = b2 + (b1 b2 ) =
3
3a
2 2
!

3
1
4
1
K0 = b2 + (b1 b2 ) =
,
.
3
3a
2
2

(26)

A single unitcell has two carbon atoms (two sublattices), and each carbon atom provides one
pz orbital to the energy bands near the Fermi level. Referencing out the self-hopping energy,
HAA = HBB = 0. Assuming that hopping is only allowed between the nearest neighboring pz
orbitals, i.e.
HAB (R), =

if R + rB rA = i , i = 1, 2, 3

otherwise

(27)

where t (t > 0) is the nearest neighbor hopping energy. The Hamiltonian equations (Eq. 9) then
leads to




 E(k) HAB (k) 

 = 0,


 HAB (k) E(k) 

(28)

FIG. 6: Band structure of graphene.

where
HAB = t

3
X

exp(ik i )

(29)

i=1

"
= t e

iakx

i a2 kx

+ 2e

cos

3
ky
2

!#
.

(30)

!

#1/2
3
3
ky a cos
kx a
,
2
2

(31)

The corresponding eigenenergy can be obtained by

E (k) = |H(k)AB |
"

= t 3 + 2 cos( 3ky a) + 4 cos

The obtained bands (31) is drawn in Fig. 6. It is clear from the figure that bands close at k = K
and K0 . Therefore, K and K0 are the Fermi points. One can also check this by evaluating Eq. 31
at k = K and K0 using 26. These points are called by the Dirac points.
The low-energy effective theory can be otained near the Dirac points by Taylor expanding Eq.
(31) near K (K) by setting k = K(K0 ) + q, with the assumption that |q|  |K| and keeping only
the first order
E (q) vF |q| + O(q/K)2 .
The Fermi velocity vF can be obtained by vF =

3ta/2~ 1 106 m/s with t 2.8 eV. and from

9
eqn. (29), we can expand H12,K as,
H12,K (k) = H12,K (K + q) = t
= t

3
X
i=1
3
X

exp(ik i )
exp[i(K + q) i ]

i=1

= t

3
X

exp(iK i )[1 + ii q + O(q 2 )]

i=1
3
X

= it

exp(iK i )i q + O(q 2 ).

i=1

We used

P3

i=1 exp(iK

i ) = 0 in 4th line. We can evaluate the Hamiltonian near the K, for

example, as

i 3ta
qx
HK (q) =
1
2
2

i 3ta 0
=
qx
2
1

3
2

1
2

+i

3
2

+ qy

i
0

1
0 i
+ qy
.
0
i 0

3
2

i 2i

3
2

i 2i

(32)

The effective Hamiltonian can be written in terms of the Pauli matrices as HK = i 23 ta q =

ivF q. The same procedure can be applied near K0 leading to HK0 = ivF q. The normalized
wavefunctions near K and K0 can be obtained by solving the Hamiltonian equation using with the
obtained Hamiltonian near Eq. 32 as

1 eiq /2
,
,K (q) =
2 eiq /2
and

1 eiq /2
,K0 (q) =
,
2 eiq /2
where q = tan1 (qx /qy ).

10
HOMEWORK #1

1. Prove Eq. (11).

2. Prove Eq. (22).
3. Prove the following relations;
i j = ij 0 + iijk k

(33)

4. Set up a tight-binding Hamiltonian assuming that the two adjacent carbon atoms are dimerized in graphene. Does the dimerization give rise to a band gap in the system? If it does,
find the gap size in the unit of t. t is the change in the hopping parameter t due to the
dimerization.