Professional Documents
Culture Documents
Hubbard 4 Du
Hubbard 4 Du
Limiting cases
t=0 U=0 Mean field theory
Matrix notation and the t-J model Extensions of the Hubbard model
Bruce Patterson 13.6.07
H = t c j c i + U n in i
ij i
hopping term
interaction term
Electrons may hop from site to site, but for large U/t, we get a Mott insulator.
Note: One of the first correlated electron calculations: Heitler+London treatment of H2-molecule (1927).
Second Quantization
a a
From
[ x, p] = ih
, we verify that
[a,a ] = 1
H osc
1 2 m 2 2 = p + x 2m 2 1 1 = h a a + = h n + 2 2
0
a n = n + 1 n + 1
1 H osc n = h n + n 2
Electron states for the (N=8) Hubbard model in terms of fermionic operators:
c1 0 = ,,,,,,,
c 0 = ,,,,,,, 5
c c1 0 = ,,,,,,, 5
c c 0 = ,,,,,,, 4 4
c1 = 0 0
c1c1 0 = 0
=0
{} = anticommutator
Partition Function
Grand Canonical Ensemble: particles can be exchanged with a resevoir.
partition function : Z Tr e ( H n )
1 kT
H = c c = n
Average occupation:
states :
{0 ,1}
Z = 0 e ( H n ) 0 + 1 e ( H n) 1 = 1+ e( )
possible states = { 0 , , , }
H = Unn
Z = e ( H n ) = 1+ e + e + e U +2
1 1 ( H n ) n = ( n + n )e = [0 + e + e + 2e U +2 ] Z Z = 2(e + e U +2 ) 1+ 2e + e U +2
<n>
2,5
Note: Since =
1 = N
e
l
ik l l
t ikj ik' ( j +1) ikj ik' ( j1) ik' ik' 1 = +e e = t c k c k' [e + e ] e i(kk' ) j c k c k' e e N k,k', N j j k,k',
k = 2t cos k
k = 2t cos k
3 2
kn =
2n N
n = 0,1,2,...N 1
[t]
k
1 0 -1 -2 -3
4t
-5
k
The bandwidth is equal to 4t.
[2/N]
At some intermediate value of U/t, there will be a metal-to-insulaltor transition: the Mott transition.
H = t c j c + U n ln l
jl
Problem: the second term is proportional to c4. Mean field approximation: each electron feels an average interaction from all others. This ignores possibly important electron correlations. Write:
n l = n + n l n n + l
and assume is small, and analogously for the down spins. Expand:
n ln l n n + l n + l n n l n + n l n n n
In reciprocal space:
c = l
H is now diagonal:
1 N
e
k
ikl k
H = 2t cos k ( n k + n k ) + U n k n + n k n
= [kn k + kn k ] UN n n
k
)] UN n
k 2t cos k + U n
N = k
kF
dk
0
kF =
n
N
E tot
For half-filling:
n + n = 1
E tot n
4Nt
0,3 0,2 0,1
( ) = sin n
U + n 1 n 4t
E/4Nt
0,6
up
0,8
<n >
= , , 2 = ,
Add a single electron, which moves with an amplitude -t. Tight-binding" Hamiltonian:
0 t H = t 0
1 1 1 (1 2 ) = Eigenvectors: = 2 2 1
Energy eigenvalues:
= mt
, = c c 0
, = c c1 0 2 , = c1c1 0
2 1
covalent states
ionic states
, = c c 0 2 2
Hamiltonian
0 0 t t 0 0 +t +t H = t +t U 0 t +t 0 U
, , , ,
Diagonalize H:
U U 2 + 16t 2 = 2 2
= cov = ion
, , [ , + ] 2t
2 2 + /(2t 2 )
cov = 0 ion = U
Energy levels:
8
1 ( , + , ) 2 1 = ( , , ) 2
6 4 2
/t
ion
cov
-2 0 1 2 3 4 5 6
U/t
cov = 0
4t 2 U
- is now largely covalent, with a small ionic admixture.
With downfolding, we will project out the interesting, lowenergy, covalent-like part of Hilbert space.
A0 A = A2
1
A1 A3
B0 B1 A = B2 B3
B0 = ( A0 A1 A3 A2)
1
0 0 t t 0 0 +t +t H 00 H = t +t U 0 T10 t +t 0 U
T01 H11
( [
1
])
This looks like the Greens function for the effective Hamiltonian:
t t
4t 2 1 s = s ( , , ) U 2 1 t = 0 t = ( , + , ) 2
The other triplet states,
, , ,
Coulomb energy, and the electrons cannot hop, due to the Pauli principle.)
Kinetic Exchange
Anti-parallel alignment of the spins is favored, since it allows the electrons to hop to the neighboring site.
H eff
1 0 + 0 1 r 1 ) ) ) S = ( x x + y y + z z ) 2 0 1 0 i 1 0 x = y = z = 1 0 i 0 0 1
x = (cc + cc ) = m y = i(cc cc ) = i m z = (cc cc ) = ( n n ) =
H eff
We have solved the 4x4 Hubbard Hamiltonian by exact diagonalization. For larger systems, matrix expressions for H grow quickly in size. For N sites:
N N! n n!( N n )!
2 2 = 4 1 1
For 30 sites and 15 spins of each orientation, this dimension is 2.4 x 1016.
n 1 = 0 half - filling
Results of 6 groups, compiled by M.P. March, Condensed Matter Physics, Wiley, 2000.
2-d hole-pairing:
AF-coupling causes holes to form pairs.
Charge-Spin separation: In 1-d, Fermi liquid theory breaks down, due to the destruction of the Fermi surface (Fermi points) by an arbitrarily small perturbation. In this case, separate gapless charge (holon) and spin (spinon) excitations arise. This state is a Luttinger liquid.
The Hubbard model with an infinite number of dimensions Each site of the Hubbard model can then be treated as an isolated impurity interacting with an electron resevoir. This problem can be attacked with the dynamical mean-field theory. Ref: G. Kotliar and D. Vollhardt, Phys. Today March, 53 (2004).
At intermediate U/W (=U/t), we now see a sharp DOS peak at the Fermi level (Kondo resonance).
H H H = t c j c i + U n in i g (bi + bi ) n i + 0 bibi
ij i i i
In the limit of large 0, the H-H model maps onto the Hubbard model with Heff=U-2g2/ 0.