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Study of structural stabilities and optical properties of HgTe under high pressure |
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| Authors: | Aimin Hao Xiaocui Yang Chunxiao Gao Yonghao Han Yongjun Tian |
| Institution: | a Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China b State Key Laboratory for Superhard Materials, Jilin University, Changchun 130012, China c State Key Laboratory for Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China d Department of Physics, Baicheng Normal College, Baicheng 137000, China e College of Physics, Huazhong University of Science and Technology, Wuhan 430074, China |
| Abstract: | A theoretical investigation on the structural stabilities and electronic properties of HgTe under high pressure was conducted using first principles based on density functional theory. Our results demonstrate that the sequence of the pressure-induced phase transitions of HgTe is from the zinc blende, to cinnabar, rocksalt, orthorhombic, and CsCl-type structures. The pressure effects on the optical properties were discussed and compared with previous calculations and experimental data whenever available. |
| Keywords: | A Chalcogenides C Ab initio calculations C High pressure D Optical properties D Phase transitions |
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