Synthesizing Metastable Rocksalt-Type MgTe Based on High-Pressure Solid-State Phase Transition： A First-Principles Study

作     者：蔡影祥 徐瑞 

作者机构：Department of Physics Nanchang University Nanchang 330031 State Key Laboratory of Metastable Materials Science and Technology Yanshan University Qinhuangdao 066004 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2009年第26卷第11期

页      面：45-48页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080401[工学-精密仪器及机械] 080501[工学-材料物理与化学] 0804[工学-仪器科学与技术] 080402[工学-测试计量技术及仪器] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0838[工学-公安技术] 

基　　金：the Research Foundation of Jiangxi Provincial Department of Education 

主　　题：Condensed matter: structural mechanical & thermal 

摘      要：The controllability;of pressure-induced structural transformation in the hexagonal wurtzite-type MgTe is studied by a first-principles pseudopotential method within the generalized gradient approximation （GGA）. Based on the transitional mechanisms of the wurtzite→NiAs and the wurtzite→rocksalt, a special method of loading biaxial pressure on the （010） and （001） planes of an orthorhombic cell is designed. At equal biaxial pressure of 2. 75 GPa, an abrupt volume collapse is found and the WZ phase transforms into an orthorhombic phase with a tiny distortion. While the pressure decreases to zero, three lattice parameters a, b and c become equal and a metastable rocksalt-type MgTe is obtained.