First-principles based study of magnetic states and high-pressure polymorph transformations of manganese sulfide

 Artem Chmeruk∗and Maribel N ́u ̃nez-ValdezGFZ 

German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany

 andGoethe-Universit ̈at Frankfurt, Altenh ̈oferallee 1, 60438 Frankfurt am Main, Germany 

(Dated: August 2, 2021) 

Using first-principles calculations in combination with special quasirandom structure and occupa-tion control matrix methods, we study the magnetic ordering and the effect of pressure on manganesesulfide polymorphs. At ambient conditions, MnS is commonly observed in paramagnetic rock-saltstructure, but as temperature decreases at constant pressure it becomes antiferromagnetic. On theother hand, at room temperature MnS has shown to undergo structural transformations as pressureincreases. Here, we show that our approach involving the ordering/disordering of the local magneticmoments in addition to the explicit dealing with the localization of the Mnd-electrons producesenergy band gaps and local magnetic moments in excellent agreement with those observed experi-mentally, particularly for paramagnetic MnS. Finally, we focus on how MnS evolves under pressureand from its enthalpy landscape we identify at about 21 GPa, the structural transformation fromrock-salt to orthorhombic MnP-type. This structural transformation resembles closely experimentalresults in which a new stable but unidentified MnS phase was previously reported.

 https://arxiv.org/pdf/2107.14717.pdf