吉首大学学报（自然科学版）2016，Vol.37Issue(4)：45-48,4.DOI:10.3969/j.cnki.jdxb.2016.04.010
利用第一性原理研究 Ti2O3电子结构和光学性质
First-Principle Study of the Electronic and Optical Properties of Ti 2 O3
摘要
Abstract
This work investigates structural ,electronic ,and optical properties of Ti2 O3 using the first‐prin‐ciple density functional theory calculations .The results reveals that the Ti and O atoms form covalent bonds ,that the valence band and conduction band of Ti2 O3 are both predominantly composed of Ti‐3d states ,and the peaks of the optical absorption spectra of Ti2 O3 and the imaginary part of the dielectric function are corresponding in the lower energy region .These results reveal the microscopic mechanisms of the electron transitions of Ti2 O3 .caused by optical radiation .关键词
Ti2O3/密度泛函理论/电子结构/光学性质Key words
Ti2 O3/density functional theory/electronic properties/optical properties分类
化学化工引用本文复制引用
袁峰,张海峰,卢士香..利用第一性原理研究 Ti2O3电子结构和光学性质[J].吉首大学学报（自然科学版）,2016,37(4):45-48,4.基金项目
国家自然科学基金面上项目（21271027）；晋中学院引进博士科研启动金 （）
