Lecture VI 16

Lecture VI: Tight-binding and the Mott transition

According to band picture of non-interacting electrons, a 1/2-lled band of states is metal-
lic. But strong Coulomb interaction of electrons can lead to a condensation or crystallisa-
tion of the electron gas into a solid, magnetic, insulating phase Mott transition. Here
we employ the second quantisation to explore the basis of this phenomenon.
Atomic Limit of crystal
How do atomic orbitals broaden into band states? Transparencies

1
V(x)
x
E
s=1
s=0
0A
E

0B

1A

1B
(n1)a
E
/ a
E
k 0
a
x
(n+1)a na
Weak overlap of tightly bound states narrow band:
Bloch states |
ks
, band index s, k [/a, /a]
Bloch states can be used to dene

Wannier basis
cf. discrete Fourier decomposition
|
ns

1

N
B.Z.

k[/a,/a]
e
ikna
|
ks
, |
ks

1

N
N

n=1
e
ikna
|
ns
, k =
2
Na
m

n0
(x)
(n1)a
x
(n+1)a na
In atomic limit, Wannier states |
ns
mirror atomic orbital |s on site n
Lecture Notes October 2005
Lecture VI 17
Field operators associated with Wannier basis:
c

ns
|
..
|
ns
=
_
dx
c

(x)|
..
|x

ns
(x)
..
x|
ns

ns

_
dx
ns
(x)c

(x)
and using completeness (exercise)

ns

ns
(x

)
ns
(x) = (x x

)
c

(x) =

ns

ns
(x)c

ns
, [c
ns
, c

]
+
=

nn

ss

i.e. operators c

ns
/c
ns
create/annihilate electrons at site n in band s with spin
In atomic limit, bands are well-separated in energy. If electron densities are low,
one may project onto lowest band s = 0
Transforming to Wannier basis, interacting electron Hamiltonian takes form

H =

mn
t
mn
c

m
c
n
+

mnrs

U
mnrs
c

m
c

c
r

c
s

where hopping matrix elements: t

mn
=
m
|

H
(0)
|
n
= t

nm
and interaction parameters
U
mnrs
=
1
2
_
dx
_
dx

m
(x)

n
(x

)
e
2
|x x

r
(x

)
s
(x)
(For lowest band) representation is exact:
but, in atomic limit, matrix elements decay exponentially with separation
(i) Tight-binding approximation:
t
mn
=
_
m = n
t mn neighbours
0 otherwise
,

H
(0)

n
c

n
c
n
t

n
_
c

n+1
c
n
+ h.c.
_
In discrete Fourier basis: c

n
=
1

N
B.Z.

k[/a,/a]
e
ikna
c

k
t
N

n
_
c

n+1
c
n
+ h.c.
_
= t

kk

kk

..
1
N

n
e
i(kk

)na
e
ika
c

k
c
k

+ h.c. = 2t

k
cos(ka) c

k
c
k

H
(0)
=

k
( 2t cos ka)c

k
c
k
As expected, as k 0, spectrum becomes free electron-like:

k
2t + t(ka)
2
+ (with m

= 1/2a
2
t)
Lecture Notes October 2005
Lecture VI 18
/a
(k)
/a k -
B.Z.
(ii) Interaction
Focusing on lattice sites m = n:
1. Direct terms U
mnnm
V
mn
couple to density uctuations:

m=n
V
mn
n
m
n
n
potential for charge density wave instabilities
2. Exchange coupling J
F
mn
U
mnmn
(exercise see lecture handout)

m=n,

U
mnmn
c

m
c

c
m

c
n
= 2

m=n
J
F
mn
_

S
m


S
n
+
1
4
n
m
n
n
_
,

S
m
=
1
2
c

c
m
i.e. weak ferromagnetic coupling (J
F
> 0) cf. Hunds rule in atoms
spin alignment symmetric spin state and asymmetric spatial state lowers p.e.
But, in atomic limit, both t
mn
and J
F
mn
exponentially small in separation |mn|a
On-site Coulomb or Hubbard interaction

U
nnnn
c

n
c

c
n

c
n
= U

n
n
n
n
n
, U 2U
nnnn
Minimal model for strong interaction: Hubbard Hamiltonian

H = t

n
(c

n+1
c
n
+ h.c.) + U

n
n
n
n
n
...could have been guessed on phenomenological grounds
Transparencies on Mott-Insulators and the Magnetic State
Lecture Notes October 2005