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Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
Graz University of Technology.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Ecole Polytech.
2011 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, nr 5, s. 054529-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of density-functional theory with the dynamical mean-field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the arsenic z position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-density-wave phase, yielding an ordered moment of about 0.60 mu(B), again in good agreement with experiments. This shows that the inclusion of correlation effects improves both structural and magnetic properties of LaFeAsO at the same time.

sted, utgiver, år, opplag, sider
American Physical Society , 2011. Vol. 84, nr 5, s. 054529-
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Identifikatorer
URN: urn:nbn:se:liu:diva-70217DOI: 10.1103/PhysRevB.84.054529ISI: 000293773800015OAI: oai:DiVA.org:liu-70217DiVA, id: diva2:437001
Merknad
Original Publication: Markus Aichhorn, Leonid Pourovskii and Antoine Georges, Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO, 2011, Physical Review B. Condensed Matter and Materials Physics, (84), 5, 054529. http://dx.doi.org/10.1103/PhysRevB.84.054529 Copyright: American Physical Society http://www.aps.org/ Tilgjengelig fra: 2011-08-26 Laget: 2011-08-26 Sist oppdatert: 2017-12-08

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