Electronic structure of LaCrO3, LaMnO3 and LaFeO3 from ab initio spin-polarized calculations

The electronic structures of the LaMO3 series ate discussed on the basis of ab initio band-structure calculations within the local spin-density approximation, which correctly predicts the insulating and magnetic structures in each case. The band dispersions obtained along various symmetry directions were mapped onto those calculated with a nearest-neighbour tight-binding model within a least-squared-error procedure. providing estimates for the various hopping strengths as well as the intra-atomic exchange strength in each case.