ELECTRONIC-STRUCTURE OF LACRO3, LAMNO3 AND LAFEO3 FROM AB-INITIO SPIN-POLARIZED CALCULATIONS

The electronic structures of the LaMO3 series ate discussed on the bas is of ab initio band-structure calculations within the local spin-dens ity approximation, which correctly predicts the insulating and magneti c 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 i ntra-atomic exchange strength in each case.