First principle calculation on electronic and magnetic properties of new half-metal TiFe2O4

被引：6
|
作者：
Liu, Jun [1 ,2 ]
Chen, Xi-Ming [1 ]
Liu, Yu [1 ]
Dong, Hui-Ning [1 ]
机构：
[1] Chongqing Univ Posts & Telecommun, Inst Appl Phys, Chongqing 400065, Peoples R China
[2] Chongqing Univ, Coll Math & Phys, Chongqing 400030, Peoples R China
来源：
PHYSICA SCRIPTA | 2007年 / T129卷
关键词：
D O I：
10.1088/0031-8949/2007/T129/033
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The new half-metal TiFe2O4 is designed and optimized based on first-principle pseudo-potentials. The electronic and magnetic properties including the spin-polarized energy band structures and state densities, the charges, and the molecular magnetic moments of TiFe2O4 are calculated and compared with those of Fe3O4. It is found that TiFe2O4 is a new ferromagnetic II-B half-metal, which is different from ferrimagnetic Fe3O4. The conductivity of TiFe2O4 is a little higher than that of TiFe2O4. The molecular magnetic moment of 6.68 mu(B) of TiFe2O4 is remarkably higher than 4.0 mu(B) of Fe3O4. Doping of Ti-atoms into Fe3O4 is helpful in improving the room temperature magnetoresistance. Localization of Fe 3d or Ti 3d electrons caused by hybridization of O 2p and Fe 3d or Ti 3d orbits is the mechanism by which TiFe2O4 has higher molecular magnetic moment and conductivity, and hence higher room magnetoresistance.
引用
收藏
页码：144 / 148
页数：5
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