原子与分子物理学报2018，Vol.35Issue(2)：277-280,4.DOI:10.3969/j.issn.1000-0364.2018.02.017
压力下氮化铝相转变及结构性质的第一性原理研究
Pressure-induced phase transitions and structure properties of AlN by first-principles studies
王毅 1李东红 1李有勇 2杨双凤1
作者信息
- 1. 中国铝业郑州有色金属研究院有限公司,郑州450041
- 2. 苏州大学功能纳米与软物质研究院,苏州215123
- 折叠
摘要
Abstract
This paper reports a theoretical study for the wurtzite phase(B4),rocksalt phase(B1)and transition intermediate phases hexagonal structure(Hexa)and tetragonal structure(Tetra)of AlN.Enthalpies of the dif-ferent phases of AlN under different hydrostatic pressures have been calculated from the density functional theory (DFT).The transition pressure is obtained from the enthalpy curve crossings and determined to be 17.27 GPa between the B1 and B4 phases of AlN.The intermediate hexagonal structure is more stable at low pressure and the intermediate tetragonal structure remains more stable at high pressure.Our results show that the wurtzite phase(B4)is of direct bandgap(4.095 eV).The bandgap energy as a function of applied pressure fits a second-order polynomial and these values are in good agreement with the earlier first-principles calculations.关键词
氮化铝/过渡态中间相/相转变压力/密度泛函理论Key words
Aluminum nitride/Transition intermediate structures/Density functional theory/Transition pressure分类
数理科学引用本文复制引用
王毅,李东红,李有勇,杨双凤..压力下氮化铝相转变及结构性质的第一性原理研究[J].原子与分子物理学报,2018,35(2):277-280,4.
