摘要
基于第一性原理密度泛函理论,计算分析了Zr原子晶格畸变对立方BaZrO3的能带结构、能态密度、Mulliken电荷布居和光学性质方面的影响.计算结果表明,随着Zr原子Z坐标的上移,BaZrO3晶体的畸变程度越来越大,O原子的电子逐渐转移到Zr原子上,价带与导带渐渐重叠,能隙消失,介电函数也有较大改变,即Zr原子晶格畸变可以强烈影响BaZrO3的电子结构和光学性质.
We calculated effect of the electronic band structure, density of state, Mulliken Charge population and optical properties by first-principles based upon the density function theory （DFT）, resulting from the lattice distortion of cubic BaZrO3. The calculation results show that, with Zr atoms moving along the fractional coordinates of Z axis, the degree of distortion of cubic BaZrO3 become more serious and the electrons of O atoms are gradually transferred to Zr atoms, which made the partial electronic energy of O increase, partial electronic energy of Zr decrease, resulting in the valence and conduction bands overlap, and band gap disappear. Or in other words, lattice distortion of Zr atom of BaZrO3 could strongly influence the electronic structure and optical properties.
出处
《伊犁师范学院学报（自然科学版）》
2014年第4期33-38,共6页
Journal of Yili Normal University：Natural Science Edition
基金
伊犁师范学院一般项目(2013YLSYB16)
新疆凝聚态相变与微结构实验室开放课题(XJDX0912-2012-04)
新疆凝聚态物理重点学科专项经费开放课题(2012ZDXK31)
伊犁师范学院研究生创新项目<B位原子位置对立方钙钛矿材料电子结构的影响>
关键词
第一性原理
BaZrO3
晶格畸变
电子结构
光学性质
First-principle
BaZrO3
lattice distortion
the electronic structure
optical properties
