This title appears in the Scientific Report :
2014
Please use the identifier:
http://hdl.handle.net/2128/9126 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.89.224401 in citations.
Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications
Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite-temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa-Kohn-Rostoker multiple-scattering theory and the coherent potential approximation al...
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Personal Name(s): | Deák, A. (Corresponding Author) |
---|---|
Simon, E. / Balogh, L. / Szunyogh, L. / dos Santos Dias, M. / Staunton, J. B. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 89 89 (2014 2014) 22 22, S. 224401 224401 |
Imprint: |
College Park, Md.
APS
2014
|
DOI: |
10.1103/PhysRevB.89.224401 |
Document Type: |
Journal Article |
Research Program: |
Spin-based and quantum information |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.89.224401 in citations.
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite-temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa-Kohn-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, L10-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. |