M. Zhuang et Jw. Halley, Self-consistent tight-binding method for the prediction of magnetic spin structures in solids: Application to MnF2 and MnO2 - art. no. 024413, PHYS REV B, 6402(2), 2001, pp. 4413
We introduce a self-consistent tight-binding approach to the modeling and p
rediction of magnetic structure in solids. The method is similar to a charg
e self-consistent tight-binding method which we introduced earlier, but her
e we add information concerning the dependence of the ion energy on the tot
al ion spin in the on-site matrix elements of the tight-binding Hamiltonian
. We self-consistently determine both spins and charges of the ions during
calculation. We illustrate with studies of MnF2 and the rutile form of MnO2
. In the first case we find without adjustment that the well-known two subl
attice spin structure is predicted. In the second case we find that a disor
dered spin phase is predicted, contrary to experimental evidence, but a sma
ll adjustment of the parametrization yields the spiral spin structure sugge
sted by experiments.