Exchange coupling in transition metal monoxides: Electronic structure calculations

被引：111

作者：

Fischer, Guntram ^{[1
]}

Daene, Markus ^{[2
,3
]}

Ernst, Arthur ^{[2
]}

Bruno, Patrick ^{[2
,4
]}

Lueders, Martin ^{[5
]}

Szotek, Zdzislawa ^{[5
]}

Temmerman, Walter ^{[5
]}

Hergert, Wolfram ^{[1
]}

机构：

[1] Univ Halle Wittenberg, Inst Phys, D-06120 Halle, Germany

[2] Max Planck Inst Microstruct Phys, D-06120 Halle, Germany

[3] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

[4] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[5] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 01期

关键词：

ab initio calculations; antiferromagnetic materials; exchange interactions (electron); Heisenberg model; KKR calculations; lattice constants; manganese compounds; Neel temperature; spin waves; strongly correlated electron systems; SELF-INTERACTION CORRECTION; MAGNETIC-STRUCTURES; NEEL TEMPERATURE; HIGH-PRESSURE; HYDROSTATIC PRESSURE; PHASE-STABILITY; NIO; MNO; COO; FEO;

D O I：

10.1103/PhysRevB.80.014408

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An ab initio study of magnetic-exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band-structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neacuteel temperatures T-N and spin-wave dispersions are calculated. The Neacuteel temperatures are obtained using mean-field approximation, random-phase approximation and Monte Carlo simulations. The pressure dependence of T-N is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.

引用

页数：11

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