原子与分子物理学报2017，Vol.34Issue(6)：1155-1161,7.DOI:10.3969/j.issn.1000-0364.2017.06.027
第一性原理计算C掺杂金红石型TiO2的磁性和光学性质
First-principles calculations for the magnetisms and optical properties of C-doped rutile TiO2
摘要
Abstract
The electronic structures, magnetisms and optical properties of C element single / double-doped ru-tile TiO2 are investigated by the first-principles calculations of generalized gradient approximation ( GGA) +U method. The computational results show that the C-doping system is distorted and the volume increases accord-ingly. The magnetic moment of the single-doping system is 1. 3μB. It is mainly due to the imbalance of spin-charge density which is caused by impurity states. The impurity states are mainly contributed by the C -2 p states, O-2p states and Ti-3d states. And there is an obvious hybridization phenomenon between them. The antiferromagnetic coupling of among C atoms is more stable than ferromagnetic coupling in double-doped system. But the ferromagnetic system is no magnetic moment. In addition, with the increase of the doping concentration, the band gap of doping system increases from 2. 58 eV to 3. 4 eV. And the absorption efficiency of light has a sig-nificant increase in the visible region. It indicates that the decrease of band gap is not major factor about spectral absorption enhancement. The impurity states in the band gap greatly affect the spectral absorption efficiency.关键词
C掺杂/TiO2/磁性/光学性质Key words
C doped/TiO2/magnetism/Optical properties分类
数理科学引用本文复制引用
李东翔,李瑞琴,覃信茂,郭笑天,李兴华,闫万珺..第一性原理计算C掺杂金红石型TiO2的磁性和光学性质[J].原子与分子物理学报,2017,34(6):1155-1161,7.基金项目
贵州省教育厅自然科学研究项目(黔教合KY字(2015)449号) （黔教合KY字(2015）
贵州省科技厅、安顺市、安顺学院三方联合基金项目(黔科合LH字[2017]7044号) （黔科合LH字[2017]7044号）
贵州省教育厅创新群体重大研究项目(黔教合KY字[2016]048号) （黔教合KY字[2016]048号）
安顺学院2015年度平台项目(2015PT02) （2015PT02）
