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

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