We study the effects of the local lattice structure around magnetic ions, on the uniaxial magnetic anisotropy (MA) in transition metal oxides, particularly ferrites, using the electron theory. We address M-type hexagonal ferrites, tetragonally distorted spinel ferrites, and an ilmenite (CoMnO 3 ). The tight-binding scheme with spin–orbit interaction ( LS coupling) is applied to calculate the electronic structure and MA energy of small clusters composed of a transition metal (TM) ion and surrounding oxygen ions. The results of uniaxial MA for M-type ferrites agree with those calculated using the first principles as well as those obtained experimentally, indicating the validity of the present scheme. The high numerical accuracy enables us to conclude that the p − d mixing between Fe 3+ and O 2− ions is crucial for the uniaxial MA of M-type ferrites and that a change in the local lattice structure around TM ions may cause a sign chan...

中文翻译：

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过渡金属氧化物的单轴磁各向异性：局部晶格变形的作用

我们使用电子理论研究了过渡金属氧化物特别是铁氧体中磁离子周围的局部晶格结构对单轴磁各向异性（MA）的影响。我们介绍了M型六角形铁素体，四方扭曲的尖晶石铁素体和钛铁矿（CoMnO 3）。应用具有自旋-轨道相互作用的紧密结合方案（LS耦合）来计算由过渡金属离子和周围的氧离子组成的小簇的电子结构和MA能。M型铁氧体单轴MA的结果与使用第一原理计算的结果以及通过实验获得的结果一致，表明本方案的有效性。