Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr

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dc.creatorAlyahyaei, H. M.
dc.creatorJishi, R. A.
dc.date2008-09-29
dc.date2008-11-15
dc.date.accessioned2026-07-07T12:47:49Z
dc.date.available2026-07-07T12:47:49Z
dc.descriptionDensity functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, in order to determine the magnetic order of the ground state. It is found that the magnetic moments on the Fe sites adopt a collinear antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized gradient approximation along with Coulomb onsite repulsion (GGA+U), we show that the Re magnetic moments also adopt an antiferromagnetic order for which, within the ReO layer, same spin Re sites lie along a zigzag line perpendicular to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi level, upon inclusion of onsite Coulomb interaction the 4f band splits and moves away from the Fermi level, making ReOFeAs a Mott insulator.
dc.description5 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0809.4880
dc.identifierhttp://arxiv.org/abs/0809.4880
dc.identifierPhys. Rev. B 79, 064516 (2009)
dc.identifierdoi:10.1103/PhysRevB.79.064516
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/221850
dc.subjectSuperconductivity
dc.subjectStrongly Correlated Electrons
dc.titleTheoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
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