Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys

Soner Steiner; Sergii Khmelevskyi; Martijn Marsman; Georg Kresse

doi:10.1103/PhysRevB.93.224425

Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys

Soner Steiner (Korresp. Autor*in)
, Sergii Khmelevskyi
, Martijn Marsman
, Georg Kresse

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Abstract

The magnetic anisotropy energy of tetragonally distorted disordered alloys Fe1-xCox is calculated by two different virtual crystal approximation methods and an averaged supercell method within the projected-augmented-wave (PAW) methodology and the magnetic force theorem. The details of the spin-orbit coupling implementation in the PAW methodology are given. We compare our results to the recent coherent potential approximation (CPA) studies, results of full potential calculations, and to the available experiments.

Originalsprache	Englisch
Aufsatznummer	224425
Seitenumfang	6
Fachzeitschrift	Physical Review B
Jahrgang	93
Ausgabenummer	22
DOIs	https://doi.org/10.1103/PhysRevB.93.224425
Publikationsstatus	Veröffentlicht - 23 Juni 2016

ÖFOS 2012

103025 Quantenmechanik
103036 Theoretische Physik
103015 Kondensierte Materie
103009 Festkörperphysik

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10.1103/PhysRevB.93.224425

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Verknüpfung zur Publikation in Scopus

ViCoM II: Vienna Computational Materials Laboratory
Süss, D. (Co-Projektleiter*in), Kresse, G. (Projektleiter*in), Held, K. (Co-Projektleiter*in), Verstraete, F. (Co-Projektleiter*in), Burgdorfer, J. (Projektleiter*in), Mauser, N. (Co-Projektleiter*in), Blaha, P. (Co-Projektleiter*in), Mohn, P. (Co-Projektleiter*in), Podloucky, R. (Co-Projektleiter*in), Dellago, C. (Co-Projektleiter*in) & Resch, A. (Projektadministrator*in)
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

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Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys

Abstract

ÖFOS 2012

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ViCoM II: Vienna Computational Materials Laboratory

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