%0 Journal Article
%T Density functional theory investigation on structural properties of MgS crystal<br>MgS晶体结构性质的密度泛函研究
%A Chen Zhong-Jun
%A Xiao Hai-Yan
%A Zu Xiao-Tao
%A <br>陈中钧
%A 肖海燕
%A 祖小涛
%J 物理学报
%D 2005
%I 
%X We have systematically studied the structural and electronic properties of MgS crystal by means of accurate first principle calculations. Our results show that this crystal has indirect band gap in the B1 structure and direct band gap in the B2,B3 and the B4 structures. Energy band width of the B2 structure is the smallest. When the pressure is below 200.3GPa, the B1 structure of MgS crystal is most stable. Above 200.3GPa this compound would undergo a structural phase transition from the relatively loose NaCl structure to the more dense CsCl atomic arrangement.
%K MgS
%K first principles pseudopotential method
%K electronic structure
%K transition pressure<br>MgS
%K 第一性原理赝势平面波方法
%K 电子结构，
%K 转化压力
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=7A37D1AF1648A767&yid=2DD7160C83D0ACED&vid=318E4CC20AED4940&iid=708DD6B15D2464E8&sid=9520EF0DFEE3B3D2&eid=81088A56EA0D25FC&journal_id=1000-3290&journal_name=物理学报&referenced_num=1&reference_num=35