LaAlO_3晶体点缺陷的电子结构和磁性的第一性原理研究  

* First-principles Calculations on Electronic Structure and Magnetic Properties of LaAlO_3 Crystal Point Defect

作　　者：谭兴毅[1] 张忍[1] 左安友[1] 胡诚[1] 石常富 

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3期688-692,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：利用密度泛函理论计算了LaAlO3晶体点缺陷的电子结构和磁学性质。结果表明,LaAlO3中La,Al空位缺陷具有铁磁性,O空位缺陷没有磁性。La,Al空位磁性源于体系中所有O原子2p轨道的部分极化。The electronic structure and magnetic properties of various point defects in bulk LaAlO3 were investigated using density-function theory （DFT） calculations. The results show that both lanthanum and aluminum vacancies could induce magnetism, but the oxygen vacancy did not induce magnetism. The origin of the induced magnetism in LaAlO3 is the partial polarized oxygen 2p electrons for the lanthanum and aluminum vacancies.

关 键 词：LaAlO3晶体 点缺陷 磁性 

分 类 号：O469[理学—凝聚态物理]