一元Mg(Zn, Mn)掺杂铁酸钴的第一性原理研究

摘要/Abstract

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Y_xCo_1-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～ 2.85μ_B；③ 对Y_xCo_1-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 Y_xCo_1-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 μ_Bto 2.85 μ_B; 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

中图分类号:

O482.5

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, 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 Sc, 2013, 2013(6): 112-119.

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