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

The electronic structures of LaMO3 (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 LaVO3 and LaMnO3 with cooperative Jahn-Teller distortions, the LDA and/or GGA calculations produce orbital orders, which determine the types of spin orders. The LaTiO3 system has no Jahn-Teller distortion, where the spin-orbit coupling might play an important role.