| 利用第一性原理计算HgSe的结构相变和光学性质 |
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| 引用本文： | 赵瑞,张启周,朱秀云,彭刚,吴宝嘉,崔晓岩,郝爱民. 利用第一性原理计算HgSe的结构相变和光学性质[J]. 吉林大学学报(理学版), 2009, 47(5): 1050-1053 |
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| 作者姓名： | 赵瑞 张启周 朱秀云 彭刚 吴宝嘉 崔晓岩 郝爱民 |
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| 作者单位： | 吉林师范大学,计算机学院,吉林,四平136000;河北科技师范学院,数理系,河北,秦皇岛,066004;吉林大学,超硬材料国家重点实验室,长春,130012;吉林师范大学,计算机学院,吉林,四平136000;吉林大学,超硬材料国家重点实验室,长春,130012;河北科技师范学院,数理系,河北,秦皇岛,066004;吉林大学,超硬材料国家重点实验室,长春,130012 |
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| 基金项目： | 国家重点基础研究发展计划973项目基金，中国博士后科学基金，河北科技师范学院博士启动基金 |
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| 摘 要： | 利用基于密度泛函的第一性原理, 计算了高压下HgSe的结构相变和光学性质, 并给出导带与价带之间跃迁激发峰的位置. 结果表明, HgSe的压致结构转变顺序为闪锌矿结构（HgSe-Ⅰ）→朱砂相结构（HgSe-Ⅱ）→岩盐矿结构（HgSe-Ⅲ）→正交结构（HgSe-Ⅳ）, 相变压力分别为1.1,15.1,40.1 GPa.
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| 关 键 词： | 高压 第一性原理计算 相变 光学性质 |
| 收稿时间： | 2009-07-24 |
Structural Stabilities and Optical Properties of HgSe Calculated via First-principles |
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| ZHAO Rui,ZHANG Qi-zhou,ZHU Xiu-yun,PENG Gang,WU Bao-jia,CUI Xiao-yan,HAO Ai-min. Structural Stabilities and Optical Properties of HgSe Calculated via First-principles[J]. Journal of Jilin University: Sci Ed, 2009, 47(5): 1050-1053 |
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| Authors: | ZHAO Rui ZHANG Qi-zhou ZHU Xiu-yun PENG Gang WU Bao-jia CUI Xiao-yan HAO Ai-min |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | high pressure first-principles calculations phase transition optical property |
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