212 Ch.

5 Mott Insulators

+(QlSX,"'dSlG) + . ..
Since I@) contains no doubly occupied sites, only the last term gives
a finite contribution up to order t2. We rewrite it using (5.15), and
remembering that .tl,(G) = 0, the previous equation is continued as
1
c\.t -@(q(;Fl$ - ;Fl,)Xf+d(.;Htf- ;Flt)19)

1
= -(@I;Fl;X/+d;Flt+l@)
U2
-
u2 1
t2
- C(Ql(Xj
ltd
x,t+O - XWdXltO
J 1 )

.Xjdcd(x;tlXOtt - X ~ t t X1 O t)I*)
l
1 J

where 1 is a nearest neighbour of j. Evaluating term-by-term, we find

(f-s;) (;+sf)
(5.43)

The leading contribution to the density of doubly occupied sites is

where x is the coordination number. It is very reasonable that nd should

be found proportional to the spin correlation function shown above. If
nearest-neighbour spins are parallel, no hopping can take place, and
there is no concomitant admixture of double occupation. But then
there can be no energy gain from virtual hopping processes, either.
The key quantity to calculating the band energy is the band state
occupation number. It was found [385] that, to order t/U