Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3 |
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Authors: | Lin Ju Tong-shuai Xu Dan Hu Hai-tao Cui Yong-jia Zhang Chang-min Shi |
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Institution: | 1.School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China2.Department of Physics, Taiyuan University of Technology, Taiyuan 030024, China3.School of Physics, State Key Laboratory for Crystal Materials, Shandong University, Jinan 250100, China |
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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. |
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Keywords: | Transition-metal atom Substitution Magnetic moment First-principles calculation |
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