Fe掺杂BaTiO_3后铁电铁磁性质的第一性原理  

First-principles on Ferromagnetism and Ferroelectricity of Fe-doped BaTiO_3

作　　者：唐春红[1] 林长圣[1] 刘培生 

机构地区：[1]南京工程学院非线性物理研究所,江苏南京211167 [2]江苏省专用集成电路设计重点实验室,江苏南通226019

出　　处：《河南科技大学学报（自然科学版）》2013年第4期95-97,10,共3页Journal of Henan University of Science And Technology:Natural Science

基　　金：国家自然科学基金项目(51002075;51172067);江苏省"青蓝工程"基金项目;江苏省高校自然科学基础研究基金项目(10KJA40043;12KJB510004);南京工程学院创新基金项目(CKJA201207;ZKJ201204)

摘　　要：采用第一性原理,计算了钙钛矿材料BaTiO3四方相掺Fe前后的晶体结构、电子能带结构及掺Fe后的磁性质。计算结果表明:部分Fe离子替代钙钛矿B位的Ti4+后,体系出现铁磁性。由于Fe离子形式化合价为+3,因此替代Ti4+后,这种空穴掺杂将在价带顶引入空的掺杂能级。态密度结果表明:该能级为Fe4+离子的部分空的d轨道,造成体系中Fe3+、Fe4+离子的出现,而它们之间的双交换耦合使得体系出现铁磁性。The structural,electronic properties,and the ferromagnetism of Fe-doped BaTiO3 were calculated by using first-principles method.The calculated results show that the Ti atoms in B sites of perovskite structure substituted by Fe atoms induce the ferromagnetism in the BaTi 0.875 Fe 0.125 O3 (BTFO) .Meanwhile,the ferroelectricity remains since the substitution only has slight influence on the structure and electronic property in BTFO.The substitution induces the hole due to +3 valence of Fe ions.The results of the projected local densities of states show that the doped energy level is the partly empty d orbits of the Fe4+ ions.The double exchange interaction between Fe3+ and Fe4+ ions is believed to be the origin of magnetism in the BTFO.

关 键 词：电子能带结构 铁电性 铁磁性 第一性原理 

分 类 号：O481.1[理学—固体物理]