物理学报Issue(9)：1-7,7.DOI:10.7498/aps.64.097102
第一原理研究Mn掺杂LiNbO3晶体的磁性和光吸收性质∗
Study on magnetic and optical prop erties of Mn-dop ed LiNbO3 by using the first principles
摘要
Abstract
According to density functional theory of first-principles calculation theory, we study systematically the structure, magnetism, electronic and optical properties of Mn-doped LiNbO3. The enthalpies of formation of LiNbO3, when substituting Li and Nb with Mn, are −8.340 and −8.0062 eV/atom, respectively. This means that the LiNbO3 after substitution of Li with Mn is more stable than that of Nb with Mn. And the magnetic moments of LiNbO3 in the substitution of Li with Mn is higher than that in substitution of Nb with Mn. Results of the density of states calculation show that the magnetism comes from Mn atom, and its magnetic moments is 4.3 µB. The rest of the magnetic moments may come from the contribution of the O and Nb atoms, because of the interactions of Mn-3d orbit with the O-2p and Nb-4d orbits. Optical absorption spectra show an improved optical response in the visible range in LiNbO3 by substituting Li with Mn. Results of analysis of oxygen vacancy in LiNbO3 show that oxygen vacancy can improve the magnetic moments of Mn-doped LiNbO3 system.关键词
第一性原理/LiNbO3/Mn掺杂/光学吸收Key words
first principle/LiNbO3/Mn-doped/optical absorption引用本文复制引用
王藩侯,杨俊升,黄多辉,曹启龙,袁娣..第一原理研究Mn掺杂LiNbO3晶体的磁性和光吸收性质∗[J].物理学报,2015,(9):1-7,7.基金项目
四川省教育厅科研基金(批准号:13ZA0198)、宜宾市重点科技资助项目(批准号:2014GY018)和宜宾学院计算物理四川省高等学校重点实验室开放课题基金(批准号：JSWL2014KFZ02)资助的课题.* Project supported by the Science and Research Foundation of Sichuan Educational Committee, China (Grant No.13ZA0198), the Major Projects of Yibin City of China (Grant No.2014GY018), and the Open Research Fund of Compu-tational Physics Key Laboratory of Sichuan Probince, Yibin University of China (Grant No. JSWL2014KFZ02) （批准号:13ZA0198）
