Pressure induced structural phase transition in SnS—An ab initio study

[摘要] The structural behaviour of SnS under pressure has been investigated by first principle density functional calculations of the total energy by the TB–LMTO approach. We find that SnS undergoes a structural phase transition from orthorhombic type to monoclinic type structure around 17 GPa which is in good agreement with the recent experimental study. In addition, the ground state properties are computed and compared with the available results.

[学科分类] 材料工程

[关键词] Electronic structure;high pressure;structural phase transition.