%0 Journal Article
%T Transition Metal Substitutions Induce Ferromagnetism in Bi_{2}Te_{3}
%A Lin Ju^{a}
%A Tong shuai Xu^{a}
%A Dan Hu^{a}
%A Hai tao Cui^{a}
%A Yong jia Zhang^{b}
%A Chang min Shi^{c}
%J Chinese Journal Of Chemical Physics
%@ 1003-7713
%V 28
%N 2
%D 2015
%P 173-178
%K Transition-metal atom; Substitution; Magnetic moment; First-principles calculation
%X The possibilities of magnetism induced by transition-metal atoms substitution in Bi_{2}Te_{3} 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 μ_{B} for 4% Ti-, V-, Cr-, Mn-, and Fe-doped Bi_{2}Te_{3} 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 Bi_{1.84}TM_{0.16}Te_{3} system is energetically most stable and exhibits ferromagnetic coupling.
%R 10.1063/1674-0068/28/cjcp1412205
%U http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx
%1 JIS Version 3.0.0