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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

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[J]. 华东师范大学学报(自然科学版), 2013, (6): 112-119.
引用本文: 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[J]. 华东师范大学学报(自然科学版), 2013, (6): 112-119.
XIAO Tian-liang, DING Hang-Chen, GONG Shi-Jing, DUAN Chun-gang. Mg(Zn, Mn)-doped Cobalt ferrites: a first-principles study[J]. Journal of East China Normal University (Natural Sciences), 2013, (6): 112-119.
Citation: XIAO Tian-liang, DING Hang-Chen, GONG Shi-Jing, DUAN Chun-gang. Mg(Zn, Mn)-doped Cobalt ferrites: a first-principles study[J]. Journal of East China Normal University (Natural Sciences), 2013, (6): 112-119.

一元Mg(Zn, Mn)掺杂铁酸钴的第一性原理研究

详细信息
  • 中图分类号: O482.5

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

  • 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.
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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

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