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@ARTICLE{Dek:154000,
author = {Deák, A. and Simon, E. and Balogh, L. and Szunyogh, L. and
dos Santos Dias, M. and Staunton, J. B.},
title = {{M}etallic magnetism at finite temperatures studied by
relativistic disordered moment description: {T}heory and
applications},
journal = {Physical review / B},
volume = {89},
number = {22},
issn = {1098-0121},
address = {College Park, Md.},
publisher = {APS},
reportid = {FZJ-2014-03429},
pages = {224401},
year = {2014},
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.},
cin = {PGI-1 / IAS-1},
ddc = {530},
cid = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
pnm = {422 - Spin-based and quantum information (POF2-422)},
pid = {G:(DE-HGF)POF2-422},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000337274400003},
doi = {10.1103/PhysRevB.89.224401},
url = {https://juser.fz-juelich.de/record/154000},
}