4.

2 Mott llansition 153

where %!band contains the first two sums. j is a lattice site index,
Q =?, -1 denotes the spin, and the sum over (j,1) runs over nearest neigh-
bows. cjo creates an electron in the 3s state at site j with spin c,and
f i j u = C~~CJ,,is the corresponding occupation number. The tight binding
matrix element for the hopping process shown in (4.2) is - t 3 s . With
reference to the band motion of the electrons, %band is also called the
“kinetic energy term” (even though, strictly speaking, the band energy
has contributions from both the kinetic energy, and the atomic poten-
tials). ?&,and can be rewritten in terms of the Bloch operators which
correspond to the 38 band centered about ~3~

k o
The ground state of %band is the metallic Fermi sea

k
(FS)is, by definition, uncoweleted, meaning that the occupation of an
orbital by an ?-spin electron is independent of its occupation by a 4-
spin electron. It is easy to see that this implies that IFS) has a lot
of charge fluctuations. Since the half-filled band ground state JFS) is
homogeneous, the probability that a site is occupied by an ?-spin elec-
tron must be 1/2; the same is the probability of its occupation by a
$-spin electron. The probability of finding a site doubly occupied (i.e.,
in the configuration Na-) is thus 1/4. On the average 25% of the sites
are Na-, 25% are Na+, and 50% are neutral. The Nao sites have a
singly occupied 3s-shel1, carrying either an ?-spin, or a &-spinelectron.
In other words, if we were making a “snapshot” of IFS), to “see where
the electrons are”, typically we would find something like the situation
shown on the left of Fig. 4.2.
The expectation value of the Coulomb energy is

where L is the number of lattice sites. The band energy is given by the
average energy of the occupied part of the band,
(FSI%band[FS)= L ( c 3 3 - ah3) - (4.8)