An ab initio Hartree–Fock study of the magnetic states of the polymorphs of MnS

Abstract:

Periodic unrestricted Hartree–Fock calculations are shown to predict the correct lowtemperature magnetic phases of α-MnS (AF2) and both cubic and hexagonal forms of β-MnS (AF3). 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 p→d charge transfer system with a predominantly d5L first ionized state.

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http://iopscience.iop.org.sci-hub.cc/article/10.1088/0953-8984/9/34/005/meta