An<i>ab initio</i>Hartree - Fock study of the magnetic states of the polymorphs of MnS

Abstract

Periodic unrestricted Hartree - Fock calculations are shown to predict the correct low-temperature magnetic phases of and both cubic and hexagonal forms of . The high-spin insulating nature of MnS is also correctly predicted with local moments close to those derived from neutron scattering factors. MnS in all its forms is shown to be a largely ionic charge transfer system with a predominantly first ionized state.