Metal-insulator transition in MnS

Abstract In this article, we studied phase transitions in the cubic (α-MnS) and hexagonal (γ-MnS) structures of MnS under pressure in the framework of theoretical calculations, accounting for electron correlations in the manganese ions. The value of the band gap is found to be about 2 eV for the chosen approach. We demonstrate that the insulator-metal phase transition may occur in both cubic and hexagonal structures of MnS under uniform compression. The magnetic moments of manganese were also calculated depending on the value of the
Coulomb interaction parameter and lattice volume. The value of magnetic moment reaches
4.41 - 4.59 μB for the certain conditions. Finally, the spin transition of the manganese ions from the high spin state to the low spin state under high pressure was found.