高压物理学报

高压下闪锌矿InN光电性质的密度泛函研究

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王希成 ¹^,³ , 郭建云 ¹^,³^,⁴ , 郑广 ¹^,²^,³ , 何开华 ¹^,³ , 陈琦丽 ¹^,³ , 王清波 ¹^,³ , 陈敬中 ⁴

高压物理学报 | 2012,26(6): 653-660

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高压物理学报 2012 , 26 (6) : 653 -660

高压下闪锌矿InN光电性质的密度泛函研究

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王希成¹^,³, 郭建云¹^,³^,⁴, 郑广¹^,²^,³, 何开华¹^,³, 陈琦丽¹^,³, 王清波¹^,³, 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

^2.江汉大学物理与信息工程学院，湖北武汉　430056

^3.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

通讯作者:

郑广

Density Functional Theory Studies of the Electronic and Optical Properties of Zinc Blende InN under High Pressure

Xi-Cheng WANG¹^,³, Jian-Yun GUO¹^,³^,⁴, Guang ZHENG¹^,²^,³, Kai-Hua HE¹^,³, Qi-Li CHEN¹^,³, Qing-Bo WANG¹^,³, Jing-Zhong CHEN⁴

Affiliations

^1.School of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China

^2.School of Physics and Information Engineering, Jianghan University, Wuhan 430056, China

^3.Institute of Molecular Modeling and Computational Physics, China University of Geosciences, Wuhan 430074, China

^4.Faculty of Material Science and Chemical Engineering, China University of Geosciences, Wuhan 430074, China

Corresponding Author:

ZHENG Guang (1965—), male, professor, major in high pressure, computational & condensed matter physics. E-mail: gzheng25@yahoo.com

WANG Xi-Cheng (1976—), male, Ph. D.candidate, major in mineralogy, petrology & economic geology. E-mail: wxc7652@sina.com

出版时间: 2012-12-15

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摘要

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采用密度泛函理论，计算了闪锌矿型InN在压力下的结构、力学性质和光学性质，结果显示，随着压强的增大晶格常数减小。给出了零压下C₁₁、C₁₂、B、C_s、C₄₄的值及至70 GPa压力下弹性常数随压强的变化关系。结果表明，C₁₁、C₁₂、B随压强增大而增大，C_s、C₄₄随压强增大而减小，计算结果与现有实验和理论结果符合较好。在价带区，InN的分态密度（PDOS）有两个带，且在费米面附近密度很小，显示其倾向于形成稳定结构并且导电性较差。对闪锌矿型InN在高压下的光学性质研究发现，导带电子向高能方向偏移，而价带电子向低能方向偏移，结果导致能带间隙增大，光吸收谱在压力的作用发生了“蓝移”。研究结果对认识高压下闪锌矿型InN的结构、电学及光学性质具有重要意义。

关键词

闪锌矿InN / 光电性质 / 密度泛函理论 / 高压

Abstract

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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 C_s 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 is helpful for re-evaluating much of the pressure dependence of the properties for the material InN.

Key words

zinc blende InN / electronic and optical properties / density functional theory / high pressure

引用本文

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. 高压物理学报, 2012 , 26 (6) : 653 -660 .

Xi-Cheng WANG, Jian-Yun GUO, Guang ZHENG, Kai-Hua HE, Qi-Li CHEN, Qing-Bo WANG, Jing-Zhong CHEN. Density Functional Theory Studies of the Electronic and Optical Properties of Zinc Blende InN under High Pressure[J]. Chinese Journal of High Pressure Physics, 2012 , 26 (6) : 653 -660 .

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2012年第26卷第6期

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接收时间：2011-06-26
首发时间：2026-11-05
出版时间：2012-12-15

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收稿日期：2011-06-26
修回日期：2011-10-03

基金

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39