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Using first-principles calculations in combination with special quasirandomstructure and occupation control matrix methods, we study the magnetic orderingand the effect of pressure on manganese sulfide polymorphs. At ambientconditions, MnS is commonly observed in paramagnetic rock-salt structure, butas temperature decreases at constant pressure it becomes antiferromagnetic. Onthe other hand, at room temperature MnS has shown to undergo structuraltransformations as pressure increases. Here, we show that our approachinvolving the ordering/disordering of the local magnetic moments in addition tothe explicit dealing with the localization of the Mn $d$-electrons producesenergy band gaps and local magnetic moments in excellent agreement with thoseobserved experimentally, particularly for paramagnetic MnS. Finally, we focuson how MnS evolves under pressure and from its enthalpy landscape we identifyat about 21~GPa, the structural transformation from rock-salt to orthorhombicMnP-type. This structural transformation resembles closely experimental resultsin which a new stable but unidentified MnS phase was previously reported.

First-principles based study of magnetic states and high-pressure enthalpy landscape of manganese sulfide polymorphs