A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES-Reference-Cited by-同舟云学术

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

Published:2009-07-30 Issue:19 Volume:23 Page:2339-2352
ISSN:0217-9849
Container-title:Modern Physics Letters B
language:en
Short-container-title:Mod. Phys. Lett. B

Author:

SHI LI BIN¹,CHENG SHUANG¹,LI RONG BING¹,KANG LI¹,JIN JIAN WEI¹,LI MING BIAO¹,XU CUI YAN²

Affiliation:

1. Department of Physics, Bohai University, Liaoning Jinzhou 121013, China

2. Department of Mathematics and Physics, Liaoning University of Technology, Jinzhou Liaoning 121000, China

Abstract

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217984909020540

Reference42 articles.

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