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Metallic magnetism at finite temperatures studied by relativistic disordered moment description : theory and applications
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Deák, A., Simon, E., Balogh, L., Szunyogh, L., dos Santos Dias, M. and Staunton, Julie B. (2014) Metallic magnetism at finite temperatures studied by relativistic disordered moment description : theory and applications. Physical Review B (Condensed Matter and Materials Physics), Volume 89 (Number 22). 224401. doi:10.1103/PhysRevB.89.224401 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.89.224401
Abstract
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finitetemperature magnetism of itinerant metals from first principles. Our implementation in terms of the KorringaKohn-Rostoker multiple-scattering theory and the coherent potential approximation allows us to relate the orientational distribution of the spins to the electronic structure, thus a self-consistent treatment of the distribution is possible. We present applications for bulk bcc Fe, L1(0)-FePt, and FeRh ordered in the CsCl structure. The calculations for Fe show significant variation of the local moments with temperature, whereas according to the mean-field treatment of the spin fluctuations the Curie temperature is overestimated. The magnetic anisotropy of FePt alloys is found to depend strongly on intermixing between nominally Fe and Pt layers, and it shows a power-law behavior as a function of magnetization for a broad range of chemical disorder. In the case of FeRh we construct a lattice constant vs temperature phase diagram and determine the phase line of metamagnetic transitions based on self-consistent RDLM free-energy curves.
Item Type: | Journal Article | ||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 1098-0121 | ||||||
Official Date: | 2 June 2014 | ||||||
Dates: |
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Volume: | Volume 89 | ||||||
Number: | Number 22 | ||||||
Article Number: | 224401 | ||||||
DOI: | 10.1103/PhysRevB.89.224401 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Funder: | Hungarian National Research Foundation, European Union (EU), Engineering and Physical Sciences Research Council (EPSRC) | ||||||
Grant number: | OTKA 77771, 84078, NMP3-SL-2012-281043 FEMTOSPIN (EU), EP/J006750/1 (EPSRC) |
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