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

Autor(en)

Soner Steiner, Sergii Khmelevskyi, Martijn Marsman, Georg Kresse

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, Universität Wien

Journal

Physical Review B

Band

93

Anzahl der Seiten

6

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.93.224425

Publikationsdatum

06-2016

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9bd69a04-b0a4-47a8-be7c-cf84d194aa54