156 Ch. 4 Mott ?

2ansition and Hubbard Model

like our simple estimate are not sensitive to the difference between finite and
infinite systems.
In what follows, we systematically refine the description of both the metal-
lic and the insulating state. This will result in a shift of (U/&, and bears
also on the question whether the transition is first- or second-order.

The insulating state is highly correlated: the electrons minimize the

Coulomb interaction energy by avoiding each other as much as possible.
For one electron/site, this is best done by letting one electron to stay
at each lattice site.
Note that while (FS) is unique, the envisaged insulating (“neutral”)
ground state is vastly (to be precise, 2L-fold) degenerate because at
each site, the electron spin can be either t, or 4. This degeneracy of
the U3s/t39 + 00 ground state should be lifted for any finite U39/t3sby
small quantum-mechanical excursions of the electrons. The process of
mixing in the virtual charged states picks out an optimal spin arrange-
ment which will be understood as the ground state of an effective spin
Hamiltonian acting in the low-energy subspace of the large-U Hubbard
model. The Mott insulator is a magnetlo. However, its insulating na-
ture is not due to magnetism but due to the intrasite Coulomb repulsion
which operates in the paramagnetic state as well.
Our interpretation of the findings about COO is that this material
has a sufficiently large lattice constant to start out (at atmospheric
pressure) on the insulating side of the Mott transition: it is a Mott in-
sulator to begin with. This implies that it should be possible to drive
COOthrough an insulator-to-metal transition under pressure which di-
minishes the lattice constant, and thus decreases U / t . Just in the case
of COO,this may require very high pressures. There are, however, sub-
stances which start out near enough to the metal-insulator phase bound-
ary so that an easily manageable change of pressure or temperature (or
composition, magnetic field, etc.) takes them across a metal-insulator
transition.

‘‘In the sense of being describable in terms of an effective spin Hamiltonian. It

need not follow that it is magnetically ordered. However, most Mott insulators turn
out to be antiferromagnets.