一元Mg(Zn, Mn)掺杂铁酸钴的第一性原理研究

肖天亮; 丁航晨; 龚士静; 段纯刚

一元Mg(Zn, Mn)掺杂铁酸钴的第一性原理研究

1.
华东师范大学极化材料与器件教育部重点实验室,上海 200241

详细信息

中图分类号: O482.5
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出版历程
- 收稿日期: 2013-04-01
- 修回日期: 2013-07-01
- 刊出日期: 2013-11-25

Mg(Zn, Mn)-doped Cobalt ferrites: a first-principles study

1.
Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062, China

摘要

摘要: 采用广义梯度近似和哈伯德U的第一性原理计算方法，对YxCo1-xFe2O4(Y=Mg, Zn, Mn，x=0.00, 0.25, 0.50, 0.75, 1.00)系列体材料的电学与磁学性质进行了研究. 研究发现：① 八面体占位的Co2+B高/低自旋态随原子掺杂比的不同可能发生转换；② 高自旋态Co2+B的磁矩随反转比的不同出现较大波动，其变化范围约为2.54～ 2.85B；③ 对YxCo1-xFe2O4而言，当反转比x在0.75～1.00范围变化时，材料将发生半金属－绝缘体相变.
- 铁酸钴 /
- 反转比 /
- 自旋态
Abstract: Using generalized gradient approximation plus U method, we present electronic and magnetic properties through a systemic theoretical calculation of YxCo1-xFe2O4(Y=Mg, Zn, Mn，x=0.00, 0.25, 0.50, 0.75, 1.00). Our main results show that: ① the octahedral Co2+B ions may show high/low spin states under different doping concentration x; ② magnetic moments of high spin state for Co2+B can be changed by different doping degrees, it ranges from 2.54B to 2.85 B; ③ the spinel structure will change from metal to half-metal at the inversion degree region from 0.75 to 1.00.
- cobalt ferrite /
- inversion degree /
- spin state

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