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

Deák, András and Simon, Eszter and Balogh, László and Szunyogh, László and dos, Santos Dias M. and Staunton, J. B. (2014) Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications. PHYSICAL REVIEW B, 89 (22). ISSN 2469-9950

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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 to relate the orien- tational 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 calcu- lations 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 case of FeRh we construct a lattice constant vs. temperature phase diagram and determine the phaseline of metamagnetic transitions based on self-consistent RDLM free energy curves.

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