Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches
Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches
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M-O-M 型金属氧化物磁相互作用的理论研究，对称性破缺方法的比较。
DOI：
10.1016/s0277-5387(01)00591-5
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发表时间：
2001
期刊：
影响因子：
2.6
通讯作者：
K. Yamaguchi
中科院分区：
文献类型：
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作者：
T. Onishi;Y. Takano;Y. Kitagawa;T. Kawakami;Y. Yoshioka;K. Yamaguchi
对铜氧化物和镍氧化物等金属氧化物进行了非限制性Hartree-Fock（UHF）和混合密度泛函理论（DFT）计算。为了阐明磁性的物种，有效的交换积分（Jab）已获得的总能量差的最高和最低的自旋状态在几个计算方案与自旋投影。在混合DFT方法中的交换相关泛函的混合比例已被重新优化，以重现Jabvalues强相关氧化物。自然轨道分析也被用来阐明磁轨道的对称性和占据数。根据这些计算结果，我们讨论了金属氧化物在强关联区的磁相互作用特性。
The unrestricted Hartree–Fock (UHF) and hybrid-density functional theory (DFT) calculations have been carried out for the metal oxides such as copper oxides and nickel oxides. In order to elucidate magnetic properties of the species, the effective exchange integrals (Jab) have been obtained by the total energy difference between the highest and lowest spin states in several computational schemes with and without spin projection. The mixing ratios of the exchange correlation functionals in the hybrid DFT method have been reoptimized so as to reproduce the Jabvalues for strongly correlated oxides. The natural orbital analysis has also been performed for elucidation of symmetry and occupation numbers of the magnetic orbitals. From these calculated results, we discuss characteristics of the magnetic interactions for metal oxides in the strong correlation regime.
K.Yamaguchi：“由三重亚甲基和四重氮原子组成的介观磁簇中有效交换相互作用的从头算尺寸一致计算”Bull.Chem.Soc.Jpn。
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