We introduce a self-consistent tight-binding approach to the modeling and prediction of magnetic structure in solids. The method is similar to a charge self-consistent tight-binding method which we introduced earlier, but here we add information concerning the dependence of the ion energy on the total 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 sublattice spin structure is predicted. In the second case we find that a disordered spin phase is predicted, contrary to experimental evidence, but a small adjustment of the parametrization yields the spiral spin structure suggested by experiments.
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - 2001