Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 5, 054529- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
American Physical Society , 2011. Vol. 84, no 5, 054529- p.
Medical and Health Sciences
IdentifiersURN: urn:nbn:se:liu:diva-70217DOI: 10.1103/PhysRevB.84.054529ISI: 000293773800015OAI: oai:DiVA.org:liu-70217DiVA: diva2:437001
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.
Copyright: American Physical Society