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

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

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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

Chinese Journal of High Pressure Physics | 2012, 26(6) : 653 - 660

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Chinese Journal of High Pressure Physics | 2012, 26(6): 653-660

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

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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

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

About Author:

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

Published: 2012-12-15

Outline

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

Cite this Article

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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Funding

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Sponsored by NSFC(41104054; 61240056)

References

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Year 2012 volume 26 Issue 6

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Article Info

Receive Date：2011-06-26
Online Date：2026-11-05
Published：2012-12-15

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History

Received：2011-06-26
Revised：2011-10-03

Funding

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