10.

3 Arbitrary Band Filling 54 1

the valence of an ion can often be defined by counting its strongly cor-
related (d-, or f-) electrons, we are led to expect that “nearly integral
valent” systems tend to show heavy fermionic features. As we are going
to discuss in Chapter 11, such is indeed the case.
Now we can return to the question posed in Sec. 9.3: how to cal-
culate the Mott-Hubbard gap? Generally speaking, the variational ap-
proach is devised to determine the ground state. Furthermore, we are
dealing here with a large system and we learned from Appendix C that
in the Gutzwiller approximation, expectation values are obtained with a
relative error O(l/L). Thus an extensive quantity like the ground state
energy is obtained with an error O(1). Usually it does not matter, be-
cause what we are really interested in is the energy density which we get
accurately. However, if we wanted to determine an excitation energy (of
order O(1)) as the difference of two total energies (each of order O ( L ) ) ,
then we would be in trouble because the quantity we want would be
of the same order of magnitude as the errors in the two energies! The
point to notice is that the gap is a very special kind of excitation energy
which can be derived also from the n-dependent ground state energy
density. Namely, just as for usual semiconductors, the gap can be iden-
tified a9 the discontinuity of the chemical potential p which, in turn,
can be obtained from the ground state energy density as p = (a&/&).
Thus the gap is

A=(=)
n-il+O
-(=) n-tl-0
. (10.25)

The actual calculation is left to Problem 10.3 and it leads to (9.54).

The Gutzwiller projection suppresses charge fluctuations and in-
creases the number of cells with an uncompensated spin. We understand
that since hopping is tantamount to charge fluctuation, the hopping am-
plitude must be reduced from its Fermi sea value, as shown in (10.1).
For the spin degrees of freedom we expect the reverse effect, namely, that
Gutzwiller projection magnifies the spin correlations which are present
even in the noncorrelated Fermi sea. The effect on the first-neighbour
spin-spin correlation function can be expressed as

(10.26)