Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

被引：6

作者：

Zemen, J. ^{[1
,2
]}

Masek, J. ^{[3
]}

Kucera, J. ^{[2
]}

Mol, J. A. ^{[2
,4
]}

Motloch, P. ^{[2
]}

Jungwirth, T. ^{[1
,2
]}

机构：

[1] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England

[2] Inst Phys ASCR, Vvi, Prague 16200 6, Czech Republic

[3] Inst Phys ASCR, Vvi, Prague 18221 8, Czech Republic

[4] Delft Univ Technol, Kavli Inst Nanosci, NL-2628 CJ Delft, Netherlands

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 356卷

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

D O I：

10.1016/j.jmmm.2013.12.040

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1(0) structure. A realistic Slater-Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with rib anti data for all valence states and in quantitative agreement with rib initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：87 / 94

页数：8

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