Structural properties and quasiparticle energies of cubic SrO, MgO and SrTiO3

Abstract

The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in Hedin's GW-scheme for self-energy corrections, by using a model dielectric function, which approximately includes local field and dynamical effects. The deep valence states are shifted by the GW-method to higher binding energies, in very good agreement with photoemission spectra. Since in all of these oxides the direct gaps at high-symmetry points of the Brillouin zone may be very sensitive to the actual value of the lattice parameter a already at the LDA level, self-energy corrections are computed both at the theoretical and the experimental a. For MgO and SrO, the values of the energies of transition between the valence and the conduction bands are improved by GW-corrections, while for SrTiO3 they are overestimated. The results are discussed in relation to the importance of local field effects and to the nature of the electronic states in these insulating oxides.