华东师范大学学报(自然科学版) ›› 2013, Vol. 2013 ›› Issue (6): 112-119.

• 应用物理 • 上一篇    下一篇

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   

  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
  • 收稿日期:2013-04-01 修回日期:2013-07-01 出版日期:2013-11-25 发布日期:2014-01-13

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

XIAO Tian-liang, DING Hang-Chen, GONG Shi-Jing, DUAN Chun-gang   

  1. Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062, China
  • Received:2013-04-01 Revised:2013-07-01 Online:2013-11-25 Published:2014-01-13

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~ 2.85μB;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.

关键词: 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 2.54 μB to 2.85 μB; ③  the spinel structure will change from metal to half-metal at the inversion degree region from 0.75 to 1.00.

Key words: cobalt ferrite, inversion degree, spin state

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