226 Ch.

5 Mott Transition and Hubbard Model

Problem 5.3 What kind of correlations does the X-term “want” to induce
in the system? You can try to find this out by considering the eigenstates
of N = 2 electrons on a linear chain, described by the truncated operator
3Cu +RX.

Problem 5.4. Use the Hubbard operators to express the non-diagonal terms
of the generalized Hubbard model given in (5.71). Is there anything
special about the point X = t ?

Problem 5.5. Derive the effective Hamiltonian for the half-filled extended
Hubbard model! Take 3Cu + 3Cv as the large term of the Hamiltonian. Discuss
the condition for a ferromagnetic effective exchange coupling!

5.4 Orbital Degeneracy, Orbital Ordering

The orbital degeneracy of the d-shell makes the physics of transition
metal compounds much richer than our previous experience with the
oon-degenerate Hubbard model would lead us to guess. At the same
time, our understanding of these complex phenomena is less detailed
than what we described in the foregoing text. We will confine ourselves
to simple arguments to identify pieces of an effective Hamiltonian, and to
characterize the ensuing novel possibilities of ordering. Our discussion is
based on [76] and [206], and on the short review [207]. A more complete
calculation of the same kind (applied to V203) was given in [SO].
For the sake of simplicity, let us consider two sites, each with a two-
fold degenerate orbital (we may think of eg states). The orbitals are
denoted by (pa and Yb, and the corresponding Wannier operators are
t where j = 1 , 2 is the site index and c the spin. Assuming
t and Cjb,,,
cia,,
that the hopping does not mix cpo with pb, the one-electron part of the
Hamiltonian is
%hop = -ta x ( C l at u % u + H-c.) - t b x ( C l btu C 2 b u + H-c-)- (5.72)
u u

Putting two electrons on the same site costs a Hubbard-like repulsion

energy which depends on which orbitals are occupied; these will be
denoted by U,, ub, and Uab. Furthermore, if one electron is in the a
state, and the other in the b state, they can form either a spin singlet