Band-filling effect on magnetic anisotropy using a Green's function method

被引：42

作者：

Ke, Liqin ^{[1
]}

van Schilfgaarde, Mark ^{[2
]}

机构：

[1] US DOE, Ames Lab, Ames, IA 50011 USA

[2] Kings Coll London, Dept Phys, London WC2R 2LS, England

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

SINGLE-MOLECULE MAGNETS; MAGNETOCRYSTALLINE ANISOTROPY; ELECTRONIC-STRUCTURE; METALS; FE; MONOLAYERS; ORIGIN; FILMS;

D O I：

10.1103/PhysRevB.92.014423

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum of transitions between occupied and unoccupied pairs. The model enables us to characterize the MAE as a sum of contributions from different, often competing terms. The nitridometalates Li-2[(Li1-xTx)N], with T = Mn, Fe, Co, Ni, provide a system where the model is very effective because atomiclike orbital characters are preserved and the decomposition is fairly clean. Model results are also compared against MAE evaluated directly from first-principles calculations for this system. Good qualitative agreement is found.

引用

页数：9

共 36 条

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