Lin Ju, Tong-shuai Xu, Dan Hu, Hai-tao Cui, Yong-jia Zhang, Chang-min Shi. Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 173-178. doi: 10.1063/1674-0068/28/cjcp1412205
Citation: Lin Ju, Tong-shuai Xu, Dan Hu, Hai-tao Cui, Yong-jia Zhang, Chang-min Shi. Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 173-178. doi: 10.1063/1674-0068/28/cjcp1412205

Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3

doi: 10.1063/1674-0068/28/cjcp1412205
  • Received Date: 2014-12-04
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3

doi: 10.1063/1674-0068/28/cjcp1412205

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.

Lin Ju, Tong-shuai Xu, Dan Hu, Hai-tao Cui, Yong-jia Zhang, Chang-min Shi. Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 173-178. doi: 10.1063/1674-0068/28/cjcp1412205
Citation: Lin Ju, Tong-shuai Xu, Dan Hu, Hai-tao Cui, Yong-jia Zhang, Chang-min Shi. Transition Metal Substitutions Induce Ferromagnetism in Bi2Te3[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 173-178. doi: 10.1063/1674-0068/28/cjcp1412205

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