Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys
KTH, Skolan för informations- och kommunikationsteknik (ICT), Material- och nanofysik, Materialfysik, MF. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0003-4341-5663
Vise andre og tillknytning
2014 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, nr 13, s. 134408-Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2014. Vol. 90, nr 13, s. 134408-
HSV kategori
Forskningsprogram
SRA - E-vetenskap (SeRC)
Identifikatorer
URN: urn:nbn:se:kth:diva-156988DOI: 10.1103/PhysRevB.90.134408ISI: 000344018900002Scopus ID: 2-s2.0-84908052276OAI: oai:DiVA.org:kth-156988DiVA, id: diva2:769133
Forskningsfinansiär
Swedish e‐Science Research CenterSwedish Research Council
Merknad

QC 20141205

Tilgjengelig fra: 2014-12-05 Laget: 2014-12-04 Sist oppdatert: 2017-12-05bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Bergqvist, Lars

Søk i DiVA

Av forfatter/redaktør
Bergqvist, Lars
Av organisasjonen
I samme tidsskrift
Physical Review B. Condensed Matter and Materials Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 68 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf