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Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3
Lin Jua*,Tong-shuai Xua,Dan Hua,Hai-tao Cuia,Yong-jia Zhangb,Chang-min Shic
Author NameAffiliationE-mail
Lin Jua* School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China sdu_JL@163.com 
Tong-shuai Xua School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China  
Dan Hua School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China  
Hai-tao Cuia School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China  
Yong-jia Zhangb Department of Physics, Taiyuan University of Technology, Taiyuan 030024, China  
Chang-min Shic School of Physics, State Key Laboratory for Crystal Materials, Shandong University, Jinan 250100, China  
Abstract:
The possibilities of magnetism induced by transition-metal atoms substitution in Bi2Te3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Bi atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The values of magnetic moments are 0.92, 1.97, 2.97, 4.04, and 4.98 μB for 4% Ti-, V-, Cr-, Mn-, and Fe-doped Bi2Te3 respectively. When substituting two transition-metal atoms, the characteristics of exchanging couple depend upon the distributions of the Bi atoms substituted. When two transitionmetal atoms substituting for Bi atoms locate at the sites of Bi1 and Bi5, with the distance of 11.52 Å, the Bi1.84TM0.16Te3 system is energetically most stable and exhibits ferromagnetic coupling.
Key words:  Transition-metal atom  Substitution  Magnetic moment  First-principles calculation
FundProject:
过渡金属掺杂在Bi2Te3体系中诱导产生的磁性
鞠林a*,徐同帅a,胡丹a,崔海涛a,张雍家b,时长民c
摘要:
用从头计算方法研究了在Bi2Te3体系采用过渡金属掺杂从而诱导出磁性的可能性.用一个过渡金属原子置换一个Bi原子之后,可以在该体系中产生磁矩,这主要是由于过渡金属原子的3d轨道电子的自旋极化导致的.当一个Ti、V、Cr、Mn和Fe原子分别替代一个Bi原子时,体系显示的磁矩分别为0.92、1.97、2.97、4.04和4.98 μB.当引入两个过渡金属原子代替两个Bi原子的时候,交换耦合的特性取决于取代Bi原子的分布;代替的Bi原子的位置在Bi1和Bi5的位置时,这两个过渡金属原子之间的距离为11.52 Å,Bi1.84TM0.16Te3体系能量最稳定并且表现出铁磁性耦合.
关键词:  过渡金属  掺杂  磁性  第一性原理计算
DOI:10.1063/1674-0068/28/cjcp1412205
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