8.

2 Exact High-Spin Ground States 431

the celebrated
Nagaoka theorem: Let t,, I 0 for any z # y, U, = 00 for all z,
and let the number of electrons be N = L - 1. If the lattice satisfies
a certain connectivity condition, then the ground state has the total
+
spin S = N / 2 , and it is unique, apart from the trivial ( N 1)-fold spin
degeneracy.
The notion of “connectivity” required here should become clear from
the solution to Problem 8.1. Let it suffice that it requires the existence
of loops [264]. Furthermore, the loops should pass through no more
than four sites [390]. The theorem does not apply to the linear chain
but it is valid for many standard two- and three-dimensional lattices
(the square, triangular, and kagome lattices in D = 2, the simple cubic,
bcc, fcc, and hcp lattices in D = 3,etc.). The formulation makes it clear
that the number of lattice sites has to be finite. Thus when speaking
of, say, the square lattice, we mean arbitrarily large but finite pieces of
the square lattice.
It should not disturb us that the required sign oft,, < 0 is just the
opposite of that assumed in most discussions of the Hubbard model.
For bipartite lattices, there is a canonical transformation connecting
t,, > 0 and t,, < 0 models (see. p. 164). Combining it with the
electron-hole transformation (4.45),it follows that the Nagaoka theorem
is equally applicable to the cases of a single added electron ( N = L I), +
and a single hole ( N = L - l), for either sign of t. This holds, for
example’s sake, for the square, simple cubic, and bcc lattices. The
honeycomb lattice is also bipartite, but the loops consist of six sites, so
the connectivity condition is not satisfied. Numerical results for finite
systems indicate that the Nagaoka state is not the only ground state:
it becomes degenerate with lesser-spin states [168].
For non-bipartite lattices, the t,, > 0 and t,, < 0 cases are gen-
uinely different. At the same time, different statements apply to the
electron and hole cases. For instance, the triangular lattice with nearest-
neighbour couplings -t has a high-spin ground state for N = L - 1 only
if t < 0. Applying the transformation12 ci, + q,, cj, + cj,t changes
the sign o f t , and at the same time causes N = L - 1 + N = L + 1, thus
120bservethat we did not include the sign factor (4.46). The transformation (4.45)
is useful only for bipartite lattices.