高压物理学报2011，Vol.25Issue(1)：61-67,7.
高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究
First-Principle Study on the Structural ,Elastic Properties and Absorption Spectra on ZnO under High Pressure
摘要
Abstract
The structural, elastic properties and absorption spectra of ZnO in wurtzite (B4), NaCl (B1) and CsCl(B2) structures are studied by plane wave pseudo-potential (PWP) method. The method is based on the density functional theory (DFT) within the local-density approximation (LDA) and generalized gradient approximation (GGA) approaches. The calculation gives out the respective structural phase transition pressures for two transitions (B4→B1, B1→B2). We investigate the behavior of the elastic constants C as function of pressure and show the relation between the behavior and the phase transition. The blue shifts of absorption spectrum of ZnO under high pressure are found. Comparing the results between experiment and computation,we can find that the calculation by LDA is in better agreement with the experiment.关键词
ZnO/密度泛函理论(DFT)/弹性性质/吸收光谱Key words
ZnO/ density functional theory/ elastic properties/ absorption spectrum分类
数理科学引用本文复制引用
王清波,郑广,何开华,陈琦丽,喻力,龙光芝,曾中良..高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究[J].高压物理学报,2011,25(1):61-67,7.基金项目
中国地质大学(武汉)优秀青年教师资助计划资助项目(CUGQNL0913) （武汉）
湖北省"楚天学者"特聘教授研究基金(005-14001318) （005-14001318）
中国地质大学"211"三期重点培育学科建设资金 （）
