First principles study on the structural and optical properties of the high-pressure ZnO phases

C.Y. Pu; X. Tang; Q.Y. Zhang

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First principles study on the structural and optical properties of the high-pressure ZnO phases

机译：First principles study on the structural and optical properties of the high-pressure ZnO phases

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摘要

A new high-pressure tetragonal phase (B10) of ZnO is investigated with an ab initio calculation based on density functional theory and is compared with the cubic B1 (rocksalt structure) and B2 (CsCl structure) phases at high pressure. It is found that the B10 phase has a more covalent nature than the B2 phase. The B1, B2, and B10 phases are semiconductors and their band gap energies are determined to be 3.73, 3.15, and 3.27 eV, respectively. The B10 phase has a similar optical response to the B2 phase, but not the B1 phase. The similarity of dielectric function between B10 and B2 phases are the result of the similar profiles of electronic density of state.

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来源
《Solid State Communications》 |2011年第21期|1533-1536|共4页
作者
C.Y. Pu; X. Tang; Q.Y. Zhang;
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作者单位

Key Laboratory of Materials Modification by Laser, Ion and Electron Beam, Ministry of Education, School of Physics and Opto-electronics, Dalian University of Technology, Dalian 116024, China;

Key Lab of New Processing Technology for Nonferrous Metal & Materials, Ministry of Education and Department of Material and Chemical Engineering, Guilin University of Technology, Guilin 541004, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. ZnO; B. First principles calculation; B. High pressure; D. Optical property;

First principles study on the structural and optical properties of the high-pressure ZnO phases

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