首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Gong Tie-Fu,Liu Jun-Nan,Song Shu-Peng,Wu Run. First-principle study of elastic constants and electronic structure of β-InSe under high pressure [J]. J. At. Mol. Phys., 2020, 37: 89 (in Chinese) [龚铁夫,刘俊男,宋述鹏,吴润. 高压下β-InSe弹性常数、电子结构的第一性原理研究 [J]. 原子与分子物理学报, 2020, 37: 89]
 
高压下β-InSe弹性常数、电子结构的第一性原理研究
First-principle study of elastic constants and electronic structure of β-InSe under high pressure
摘要点击 406  全文点击 67  投稿时间:2018-12-19  修订日期:2019-01-18
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   第一性原理  β-InSe  弹性常数  机械性能  电子结构
英文关键词   First-principle  β-InSe  Elastic constants  Mechanical properties  Electron structure
基金项目   
作者单位E-mail
龚铁夫 武汉科技大学  
刘俊男 武汉科技大学  
宋述鹏 武汉科技大学 spsong@wust.edu.cn 
吴润 武汉科技大学  
中文摘要
    基于密度泛函理论的第一性原理计算方法,本文研究了高压对β-InSe弹性常数、机械性能和电子结构的影响。在0~20GPa范围内,随着压力的增大,β-InSe的晶格常数、晶胞体积逐渐减小,结构参数a/a0、c/c0、V/V0单调减小。在0~12GPa范围内,G、E、B、v随着压力增大而增大,在16GPa时大幅减小,G、E、B分别减小了34.9%、53.3%、82.9%。随着压力增大,Se-In和In-In原子之间的电荷密度增大,Se-In原子之间的共价键增强,层间距减小。而且,β-InSe在20GPa时带隙消失,发生了半导体向半金属的相变。
英文摘要
    Effect of high pressure on elastic constants, mechanical properties and electronic structures of β-InSe have been investigated by using first-principle calculation method based on density functional theory. With the pressure increased in the range of 0~20GPa, lattice parameters and volume of β-InSe decreased gradually. Within the range of 0~12GPa, G, E, B and V increased with the increase of pressure, and decreased significantly at 16GPa. G, E and B decreased by 34.9%, 53.3% and 82.9%, respectively. With the increase of pressure, the charge density between Se-In and In-In atoms increases, the covalent bond between Se-In atoms strengthens and the interlayer spacing decreases. In addition, the band gap of β-InSe is disappeared at 20GPa, which indicate that a semiconductor-semimetal phase transition have taken place.

您是第 3422199 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计