利用第一性原理计算HgSe的结构相变和光学性质

J4 ›› 2009, Vol. 47 ›› Issue (05): 1050-1053.

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Structural Stabilities and Optical Properties of HgSe Calculated via First-principles

ZHAO Rui¹, ZHANG Qi-zhou², ZHU Xiu-yun², PENG Gang³, WU Bao-jia³, CUI Xiao-yan^1,3, HAO Ai-min^2,3

1. |College of Computer, Jilin Normal University, Siping 136000, Jilin Province, China|2. Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 066004, Hebei Province, China|3. State Key Laboratory for Superhard Materials, Jilin University, Changchun 130012, China

Received:2009-07-24 Online:2009-09-26 Published:2009-11-03
Contact: HAO Ai-min E-mail:aiminhao1991@yahoo.com.cn.

Abstract

Abstract:

An investigation on the structural stabilities and electronic properties of HgSe under high pressure was conducted via first\|principles calculations based on density functional theory. Our results demonstrate that the sequence of the pressure\|induced phase transition of HgSe is from the zinicblende structure (HgSe-Ⅰ) to the cinnabar structure (HgSe-Ⅱ) to the rocksalt structure (HgSe-Ⅲ), and then to orthorhombic structure (HgSe-Ⅳ). The phase transition pressures are 1.1, 15.1 and 40.1 GPa. The calculated results of optical properties show the positions of excited peaks. 

Key words: high pressure, first-principles calculations, phase transition, optical property

CLC Number:

TB303

DIAO Rui, ZHANG Qi-Zhou, SHU Xiu-Yun, BANG Gang, TUN Bao-Jia, CUI Xiao-Yan, HAO Ai-Min-. Structural Stabilities and Optical Properties of HgSe Calculated via First-principles[J].J4, 2009, 47(05): 1050-1053.

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Structural Stabilities and Optical Properties of HgSe Calculated via First-principles

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