Electronic band structure and lattice distortion in perovskite transition-metal oxides

Abstract

The electronic structure of LaMO 3 (M  Ti, V, …, Cu) are reviewed with particular attention to the effect of the lattice distortion. The FLAPW and LMTO methods are employed in the band structure calculations in the LSDA, GGA and LDA + U schemes. The experimental lattice parameters are used in these calculations. The change of the bond angle of MOM gives rise to the change of the width of the d band. For LaVO 3 and LaMnO 3 with cooperative Jahn-Teller distortions, the LDA and/or GGA calculations produce orbital orders, which determine the types of spin orders. The LaTiO 3 system has no Jahn-Teller distortion, where the spin-orbit coupling might play an important role.