LaAlO3晶体点缺陷的电子结构和磁性的第一性原理研究

人工晶体学报, 2014, 43(3): 688-692.

LaAlO3晶体点缺陷的电子结构和磁性的第一性原理研究

谭兴毅 ^1, , 张忍 ^2, , 左安友 ^3, , 胡诚 ^4, , 石常富 ^5,

1.湖北民族学院理学院,恩施445000

2.湖北民族学院理学院,恩施445000

3.湖北民族学院理学院,恩施445000

4.湖北民族学院理学院,恩施445000

5.湖北民族学院理学院,恩施445000

基金项目: 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)

关键词： LaAlO3晶体 , 点缺陷 , 磁性

First-principles Calculations on Electronic Structure and Magnetic Properties of LaAlO3 Crystal Point Defect

TAN Xing-yi ^1, , ZHANG Ren ^2, , ZUO An-you ^3, , HU Cheng ^4, , SHI Chang-fu ^5,

1.湖北民族学院理学院,恩施445000

2.湖北民族学院理学院,恩施445000

3.湖北民族学院理学院,恩施445000

4.湖北民族学院理学院,恩施445000

5.湖北民族学院理学院,恩施445000

Keywords： LaAlO3 , point defect , magnetic property

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.

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LaAlO3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 LaAlO3 Crystal Point Defect

参考文献