B掺杂BaTiO_3的电子结构和磁性的第一性原理研究  

First-principles Study on Electronic Structures and Magnetic Properties of B-doped BaTiO_3

作　　者：谭兴毅[1] 左安友[1] 

机构地区：[1]湖北民族学院理学院,恩施445000

出　　处：《人工晶体学报》2014年第7期1834-1837,1861,共5页Journal of Synthetic Crystals

基　　金：湖北民族学院博士科研启动基金(4138031);湖北民族学院科技创新团队项目(4138001)

摘　　要：利用基于第一性原理的自旋极化密度泛函理论计算了B掺杂BaTiO3的稳定性、电子结构和磁学性质。结果表明B掺杂BaTiO3体系稳定,并表现为铁磁性。B替位掺杂BaTiO3体系的磁性机制可归结为部分B2p电子的自旋极化和B2p/O2p与Ti3d电子的p-d耦合作用,B间隙掺杂BaTiO3体系中磁性源于未配对Ti3d电子的自旋极化。Based on density-function theory（DFT） calculations of first-principles, the structural stability,electronic structures and magnetic properties of B-doped BaTiO3 were investigated. The results indicate that B-doped BaTiO3 systems were stabilization and ferromagnetic. The ferromagnetism is reasonably described by the partial polarized of B2 p electrons and the p-d exchange for Bsub. The origin of the induced magnetism in Binsis the partial polarized of Ti3 d electrons.

关 键 词：B掺杂BaTiO3 第一性原理 电子结构 磁性 

分 类 号：O469[理学—凝聚态物理]