氟掺杂钛酸钡的电子结构和磁性的第一性原理研究  

First-principle Study on Electronic Structure and Magnetic Properties of F-doped BaTiO_3

作　　者：谭兴毅[1] 朱祎祎 李强[1] 左安友[1] 金克新[2] 

机构地区：[1]湖北民族学院理学院,恩施445000 [2]西北工业大学凝聚态结构与性质陕西省重点实验室,西安710072

出　　处：《人工晶体学报》2015年第6期1697-1700,共4页Journal of Synthetic Crystals

基　　金：湖北省自然科学基金(2014CFB342;2014CFB610);湖北民族学院博士科研启动基金(MY2013B020)

摘　　要：基于密度泛函理论的第一性原理平面波赝势方法,计算了F掺杂立方相BaTiO3的稳定性、电子结构和磁性。结果表明F掺杂BaTiO3体系结构稳定,掺杂体系的磁耦合作用与F原子间距密切相关。当F原子间距为0.6468nm时具有很强的铁磁耦合作用,其磁性机制可归结为未配对的Ti 3d电子自旋极化,且一个F原子替代产生1.0μB磁矩。当F原子间距为0.4933 nm时为反铁磁耦合,而间距大于0.7511 nm时为顺磁态。由于F掺杂立方相的BaTiO3可以获得比较好的铁磁性而且其稳定性很高,故有望在自旋电子器件方面发挥重要的作用。Using first-principles calculations based on density functional theory and plane pseudopotential method,the structural stability,electronic structure and magnetic properties of F-doped BaTiO3 were investigated. The results show that F-doped BaTiO3 systems are stabilization and the magnetic coupling interactions are closely related to the distance of the two F atoms. The system has a strong ferromagnetic coupling when the distance of the two F atoms is about 0. 6468 nm. The ferromagnetism is induced by partial filled titanium 3d orbitals. The systems are antiferromagnetic coupling and paramagnetic when the distance of the two F atoms are about 0. 4933 nm and greater than 0. 7511 nm.Our results indicated that the F-doped BaTiO3 were proposed to be potential candidates for the spinelectron device.

关 键 词：钛酸钡 电子结构 磁学性质 

分 类 号：O469[理学—凝聚态物理]