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Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0003-4341-5663
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 13, 134408- p.Article in journal (Refereed) Published
Abstract [en]

The electronic, thermodynamical, and transport properties of ordered Fe3X (X = Al, Si) alloys are studied from first principles. We present here a unified approach to the phase stability, the estimate of the Curie temperature, the temperature dependence of sublattice magnetizations, magnon spectra, the spin-stiffnesses, and residual resistivities. An important feature of the present study is that all calculated physical properties are determined in the framework of the same first-principles electronic structure model combined with the effective Ising and Heisenberg Hamiltonians used for study of the thermodynamical properties of alloys. Curie temperatures, spin-stiffnesses, and magnon spectra are determined using the same calculated exchange integrals. Finally, the transport properties are calculated using the linear-response theory. Our theoretical estimates compare well with available experimental data. In particular, calculations predict (in agreement with experiment) the ordered D0(3) phase as the ground-state alloy structure, demonstrate that a correct relation of Curie temperatures of Fe3Al/Fe3Si alloys can be obtained only by going beyond a simple mean-field approximation, provide reasonable estimates of spin-stiffnesses, and give resistivities compatible with structural disorder observed in the experiment. Although the calculated temperature dependences of the Fe magnetization on different sublattices are similar, they nevertheless deviate more than in the experiment, and we discuss a possible origin.

Place, publisher, year, edition, pages
2014. Vol. 90, no 13, 134408- p.
National Category
Condensed Matter Physics
Research subject
SRA - E-Science (SeRC)
URN: urn:nbn:se:kth:diva-156988DOI: 10.1103/PhysRevB.90.134408ISI: 000344018900002ScopusID: 2-s2.0-84908052276OAI: diva2:769133
Swedish eā€Science Research CenterSwedish Research Council

QC 20141205

Available from: 2014-12-05 Created: 2014-12-04 Last updated: 2014-12-05Bibliographically approved

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Bergqvist, Lars
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Material Physics, MFSeRC - Swedish e-Science Research Centre
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