First Principle Study of Ferromagnetism in Cr-Doped In_2O_3  

作　　者：谢知 程文旦 吴东升 黄淑萍 胡建明 张浩 胡慧 

机构地区：[1]State Key Laboratory of Structural Chemistry ,Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences,Fuzhou, Fujian 350002, China

出　　处：《Chinese Journal of Structural Chemistry》2008年第8期907-914,共8页结构化学（英文）

基　　金：the National Natural Science Foundation of China (No. 20373073);the National Basic Research Program of China (No. 2004CB720605);the Fund of Fujian Key Laboratory of Nanomaterials (No. 2006L2005)

摘　　要：We present a first principle study of Cr-doped In2O3 system using density functional theory. The obtained results show that the Cr ion prefers the cation site of the center of trigonally distorted octahedron and converges to high spin-polarized configuration in the ground state. The hybridization between d-states and the donor states is strong, and the spin-split donor impurity-band model is found to be the most favorable mechanism for the ferromagnetism in this system. The good ferromagnetic property of high Curie temperature is discussed in view of the electronic structure analyses.We present a first principle study of Cr-doped In2O3 system using density functional theory. The obtained results show that the Cr ion prefers the cation site of the center of trigonally distorted octahedron and converges to high spin-polarized configuration in the ground state. The hybridization between d-states and the donor states is strong, and the spin-split donor impurity-band model is found to be the most favorable mechanism for the ferromagnetism in this system. The good ferromagnetic property of high Curie temperature is discussed in view of the electronic structure analyses.

关 键 词：DMS FERROMAGNETISM Curie temperature IN2O3 FIRST-PRINCIPLE DFT 

分 类 号：O614.372[理学—无机化学]