ELECTRONIC-STRUCTURE OF LA2CUO4 IN THE SELF-INTERACTION-CORRECTED DENSITY FUNCTIONAL FORMALISM

The electronic structure of tetragonal La2CuO4 is calculated in the self-interaction-corrected (SIC) local spin density (LSD) approximation. In contrast to LSD, the SIC-LSD approach reveals the experimentally observed antiferromagnetic and semiconducting ground state. The energy gap is 1.04 eV and of indirect charge-transfer character, and the Cu moment is 0.47-mu-B. The valence-band top states have about equal weight on the in-plane and out-of-plane O atoms. This region is dominated by O states not coupling to the Cu d states, but with a significant component of O states having Cu d-like symmetry.