First principle calculation on electronic and magnetic properties of new half-metal TiFe2O4
First principle calculation on electronic and magnetic properties of new half-metal TiFe2O4
复制标题
DOI：
10.1088/0031-8949/2007/t129/033
复制
发表时间：
2007-12
期刊：
影响因子：
2.9
通讯作者：
Jun Liu;Xi-Ming Chen;Yu Liu;H. Dong
中科院分区：
文献类型：
--
作者：
Jun Liu;Xi-Ming Chen;Yu Liu;H. Dong
基于第一性原理赝势理论对新型半金属TiFe 2 O 4进行了优化设计。计算了TiFe 2 O 4的电子和磁性，包括自旋极化能带结构和态密度、电荷和分子磁矩，并与Fe 3 O 4进行了比较.发现TiFe_2O_4是一种不同于亚铁磁性Fe_3O_4的新型铁磁II-B半金属。TiFe_2O_4的电导率略高于TiFe_2O_4。TiFe_2 O_4的分子磁矩为6.68μB，明显高于Fe_3 O_4的4.0μB。在Fe_3O_4中掺杂Ti原子有助于提高室温磁电阻。O2 p和Fe 3d或Ti 3d轨道的杂化导致Fe 3d或Ti 3d电子的局域化是TiFe 2 O 4具有较高分子磁矩和电导率从而具有较高室温磁电阻的机制。
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 6.68μB of TiFe2O4 is remarkably higher than 4.0μB 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.