Band Gap Closure in MnS under Pressure

Engineering Proceedings

article

Evgeniy Chernov¹  Alexey Lukoyanov¹ 

[1] M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences;Institute of Physics and Technology, Ural Federal University

关键词: electronic structure;    metal-insulator transition;    strong electron correlations;    DFT;   

DOI  :  10.3390/ASEC2022-13784

来源: mdpi

【 摘 要 】

Manganese chalcogenides are being actively studied both experimentally and theoretically because of the metal-to-insulator transition under pressure and possible catalytic,optical and magnetic applications [1–3]. In particular, binary manganese sulfide MnS wasfound in several crystal phases: α–γ-MnS. The α-MnS phase crystallizes in cubic structure(Space Group Fm3m), and γ-MnS–in hexagonal structure (SG P63mc). It is known thatγ-MnS is metastable when heated to 200–300 ◦C; it becomes the α-MnS phase [1]. Wecarried out our theoretical studies of this compound taking into account the antiferromagnetic ordering of the manganese ions at the ambient conditions and in compressedunit cells. To study the electronic structure of MnS, our calculations were done in theQuantum ESPRESSO software package [4] using the DFT + U method [5] for the PedewBurke-Ernsenhof (PBE) form of the exchange–correlation function [6].

【 授权许可】

Unknown