高压物理学报2012，Vol.26Issue(6)：653-660,8.
高压下闪锌矿InN光电性质的密度泛函研究
Density Functional Theory Studies of the Electronic and Optical Properties of Zinc Blende InN under High Pressure
王希成 1郭建云 2郑广 3何开华 1陈琦丽 1王清波 1陈敬中4
作者信息
- 1. 中国地质大学（武汉）数学与物理学院,湖北武汉430074 中国地质大学（武汉）材料模拟与计算物理研究所,湖北武汉430074
- 2. 中国地质大学（武汉）数学与物理学院,湖北武汉430074 中国地质大学（武汉）材料模拟与计算物理研究所,湖北武汉430074 中国地质大学（武汉）材化学院,湖北武汉430074
- 3. 中国地质大学（武汉）数学与物理学院,湖北武汉430074 江汉大学物理与信息工程学院,湖北武汉430086 中国地质大学（武汉）材料模拟与计算物理研究所,湖北武汉430074
- 4. 中国地质大学（武汉）材化学院,湖北武汉430074
- 折叠
摘要
Abstract
First-principles density functional studies of the properties of zinc blende InN are presented. We have employed density functional theory, as implemented in the CASTEP code, to investigate the electronic, elastic and optical properties of the material zinc blende InN under hydrostatic pressure range up to 70 GPa. The optimized geometrical lattice constant of InN in the ground state obtained by using generalized gradient approximation is in good agreement with existing results and the lattice constants with pressure increasing. The calculated partial densities of states (PDOS) of the material have two regions in the valence band of InN. It is shown that the PDOS is quite low in the vicinity of the Fermi level, implying that it tends to form stable structure but has a poor conductivity. The elastic tensor components have linear scaling with pressure, C11, C12 and B have a positive scaling with pressure. Whereas C44 and Cs have a negative scaling. The absorption spectra move towards the shorter wavelength direction. The shape of the spectra has almost no change when pressure increases. The results presented in this work are helpful for re-evaluating much of the pressure dependence of the properties for the material InN.关键词
闪锌矿InN/光电性质/密度泛函理论/高压Key words
zinc blende InN/electronic and optical properties/density functional theory/high pressure分类
数理科学引用本文复制引用
王希成,郭建云,郑广,何开华,陈琦丽,王清波,陈敬中..高压下闪锌矿InN光电性质的密度泛函研究[J].高压物理学报,2012,26(6):653-660,8.
