Majority spin
Ionization
• This also means that our second quantization H is not correct since
the atomic wave function depends on its occupation. This strongly
increases the hoping integral for the motion of the second 1s
electron. This is the so called occupation dependent hoping
proposed by Hirsch as important for the cuprates.
• Eder et al PRB 56, 10115 (1997) , Hirsch et al PRB 48, 3327 (1993)
Hydrogen ionization potential in LSDA + U +SIC
Ferromagnetic large lattice spacing simple cubic
Uses U/2 for each Occupied / unoccupied state to take care of
self interaction
Largest coulomb
Interaction is on site
U
E gap = 12.9eV-W
Hubbard H = t ∑ c
( )
i, j i≠ j
+
iσ c jσ + U ∑ niσ ni , −σ
niσ = ci+σ ciσ
H in terms of Hamiltonian matrix
elements
• First note that we have neglected the
dependence of the atomic wave function on
its occupation number. i.e. occupation
dependent hoping.
• The hoping term ϕi H ϕi +1 = t
H = ∑ JSi • S j J = 4t / U
2
i, j
ferromagnetic 0.2
0.0
a =2.7 Å 0.4
0.2
0.2
0.0
0.4 0.4
Number of holes
0.2
0.0
0.4 0.5
LDA+U potential correction 0.2
8
0.0
7 0.4 0.6
6 0.2
5
0.0
4 0.4 0.7
LDA+U correction (eV)
3 0.2
Note that there is no spectral weight transfer and a gap closing with
doping From half filled. Both opposite to the real situation. The gap
Closing is due to the mean field nature.
Spectral weight Mott – Hubbard
transfer
EF EF
Exact diagonalization in 1D
Hubbard 10 sites U=10t
• U Gap increases with doping
•Spectral weight is transferred
from the upper Hubbard band
to the lower Hubbard band
• In a mean field theory the gap
would close i.e.
U eff =< ni > U
i.e. 2.3-1.5
U for C60 solid from Auger
spectroscopy
A shift of 1.6 eV is needed to match
the self convolution with Auger
α= Polarizability
α (C 60 ) = 8nm 3
Two particles in a periodic solid as a
function of U/t
• The Hubbard Hamiltonian for only one particle
i.e. 1 electron or one hole in an empty/full
respectively band does not contain the U
term. i. Photoemission spectrum of the d band
in Cu metal.
• Two electron or holes in a otherwise
empty/full band respectively can also be
solved for a Hubbard Hamiltonian.
Two particles in a Hubbard model
H = t ∑ cR+ + s ,σ cR ,σ + U ∑ cR+ ,↑ cR ,↑ cR+ ,↓ cR ,↓
R=lattice position
s=nearest neighbor vector
R , s ,σ R
U 1
H = ∑ε c c +
k k ,σ k ,σ +
N
∑c +
c c +
c
l + q ,↑ l ↑ k − q k
ck =
N
∑R
c e ik • R
k ,σ k ,l , q R
G0 (q, K − q; z )
∑ k ↑, K −k ↓
G
q↑, K − q↓
( z) =
U
k
1 − ∑ G0 (k , K − k ; z )
N k
Two particle eigenenergies
• There are two kinds of states 1. appearing
inside the convolution of the single particle
density of states governed by the imaginary
part of the numerator. And 2 the two particle
bound states which appear outside this region
at energies where the real part of the
denominator goes to zero.
N
Re ∑ G0 (k , K − k ; En ) = − − − whereEn Are the singlet eigenenergies
k U
Discussion of two particle states
• The imaginary part of G0Is the two particle non
interacting density of states and forms a bounded
continuum of states.
• The real part for two holes for example looks like
goes to is peaked at the band edges positive at
high energies (and negative at low energies) and
then goes to zero as 1/Esquared as we move to
even higher energies. Remember we are talking
about holes as in Auger spectroscopy
The two particle states outside of the convolution of
the single particle density of states will occur at the
poles for each K as in the figure below. Since these
poles depend on K we will get a two particle bound
state dispersion
k ↑, K −k ↓
Im Σ k ,q (G 0 q↑, K −q↓ ( z ))
Pole in two particle
Greens function for
Each K
1/U
Increasing energy
k ↑, K −k ↓
Re Σ k ,q (G0 q↑, K − q↓ ( z ))