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Abstract

Using first-principles calculations in combination with special quasirandom structure and occupation control matrix methods, we study the magnetic ordering and the effect of pressure on manganese sulfide polymorphs. At ambient conditions, MnS is commonly observed in paramagnetic rock-salt structure, but as temperature decreases at constant pressure it becomes antiferromagnetic. On the other hand, at room temperature MnS has shown to undergo structural transformations as pressure increases. Here, we show that our approach involving the ordering/disordering of the local magnetic moments in addition to the explicit control of the localization of the Mn d-electrons produces energy band gaps and local magnetic moments in excellent agreement with those observed experimentally, particularly for paramagnetic MnS. Finally, we focus on how MnS evolves under pressure and from its enthalpy landscape we identify at about 21 GPa, the structural transformation from rock-salt to orthorhombic MnP-type. This structural transformation resembles closely experimental results in which a new stable but unidentified MnS phase was previously reported.