<i>Ab initio</i> Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art

Abstract

Abstract The periodic ab initio Hartree-Fock approach is applied to the Li, Na, K, Be, Mg, Ca and Mn oxides, and to Al2O3 (corundum) and SiO2 (a-quartz). A local basis set (‘atomic orbitals’) is used. The equilibrium geometry, the formation energy and the bulk modulus are calculated, with reasonable agreement with experiment. The influence of the environment on the oxygen ions is discussed through the Mulliken population and band structure data.