Crystalline and magnetic anisotropy of the 3d-transition metal monoxides MnO, FeO, CoO, and NiO
Crystalline and magnetic anisotropy of the 3d-transition metal monoxides MnO, FeO, CoO, and NiO
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DOI：
10.1103/physrevb.86.115134
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发表时间：
2012-09
影响因子：
3.7
通讯作者：
A. Schrön;C. Rödl;F. Bechstedt
中科院分区：
文献类型：
--
作者：
A. Schrön;C. Rödl;F. Bechstedt
利用广义梯度修正和库仑斥力U的自旋极化密度泛函数理论，计算了反铁磁MnO、FeO、CoO和NiO在n<s:1>温度下的磁有序和轨道占用引起的岩盐结构畸变。详细研究了t2g少数自旋态的占据对产生菱形和单斜畸变的重要作用。通过计算磁各向异性能来确定反铁磁晶体中局部磁矩的方向。我们同时考虑了自旋轨道耦合和横向电子相互作用的影响。由于t2g亚壳部分填充，自旋轨道相互作用驱动了CoO和FeO的磁各向异性，而横向电子相互作用对MnO和NiO的磁各向异性起重要作用，因为t2g亚壳完全空或被填充。结合已有的实验数据，讨论了结构各向异性和磁性各向异性的结果。
The magnetic-ordering and orbital-occupancy induced distortions of the rocksalt structure below the Néel temperature are computed for antiferromagnetic MnO, FeO, CoO, and NiO by means of spin-polarized density functional theory including generalized-gradient corrections and an on-site Coulomb repulsion U . The important role of the occupation of the t2g minority-spin states is studied in detail for the occurring rhombohedral and monoclinic distortions. The magnetic anisotropy energy is calculated to determine the orientation of the local magnetic moments in the antiferromagnetic crystals. We take into account both the influence of spin-orbit coupling and the transverse electron interaction. The spin-orbit interaction drives the magnetic anisotropy in CoO and FeO due to the partially filled t2g subshell while transverse electron interaction plays an important role for the magnetic anisotropy in MnO and NiO due to the completely empty or filled t2g subshell. The results for the structural and magnetic anisotropies are discussed in the light of the available experimental data.