具有氧缺陷SrTiO3电子结构和光学资料性质第一性原理研究.pdfVIP

Modern Physics 现代物理, 2014, 4, 113-121 Published Online September 2014 in Hans. /journal/mp /10.12677/mp.2014.45014 Electronic Structures and Optical Properties of the Oxygen-Deficient SrTiO3 from First-Principles Calculation Qingyuan Chen, Yao He* Department of Physics, Yunnan University, Kunming * Email: yhe@ st th th Received: Sep. 1 , 2014; revised: Sep. 8 , 2014; accepted: Sep. 15 , 2014 Copyright © 2014 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract In recent years, perovskite oxides attracted widely attention due to its unique structure and the chemical and physical properties. SrTiO3 (hereinafter referred to STO) is a kind of typical pe- rovskite oxides. It has the characteristics of typical perovskite structure, and its high dielectric constant, low dielectric loss and good thermal stability made it easier to attract more attentions. In this paper, we investigate the electronic and optical properties of STO using LDA + U method. We found that this method predicts more accurate band gap for STO. The oxygen vacancy induced local defect state and new absorption band, which enhanced the efficiency of absorption in the visible region. Keywords First-Principles Calculation, SrTiO , Defect, Electronic Structure, Optical Properties 3 具有氧缺陷的SrTiO 的电子结构和光学性质的 3 第一性原理研究 陈清源，何 垚* 云南大学物理科学技术学院，昆明 *通讯作者。 113 具有氧缺陷的SrTiO3 的电子结构和光学性质的第一性原理研究 *