Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications

Deák, A.; Szunyogh, L.; Staunton, J. B.; Balogh, L.; Simon, E.; dos Santos Dias, M.

doi:10.1103/PhysRevB.89.224401

Journal Article

FZJ-2014-03429

Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications

Deák, A. (Corresponding Author) ; Simon, E. ; Balogh, L. ; Szunyogh, L. ; dos Santos Dias, M.FZJ* ; Staunton, J. B.

2014
APS College Park, Md.

Physical review / B 89(22), 224401 (2014) [10.1103/PhysRevB.89.224401]

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Please use a persistent id in citations: http://hdl.handle.net/2128/9126 doi:10.1103/PhysRevB.89.224401

Abstract: 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.

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