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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents

ID: 446162.0, Fritz-Haber-Institut / Theory
Magnetism in CeFeAsO1-xFx and LaFeAsO1-xFx from first principles
Authors:Sharma, Sangeeta; Shallcross, S.; Dewhurst, J. K.; Sanna, A.; Bersier, C.; Massidda, S.; Gross, E. K. U.
Date of Publication (YYYY-MM-DD):2009-11-04
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Issue / Number:18
Start Page:184502-1
End Page:184502-6
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Using state-of-the-art first-principles calculations we study the magnetic behavior of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An analysis of incommensurate magnetic structures reveals that the Ce-Ce magnetic coupling is rather weak with, however, a strong Fe-Fe and Fe-Ce coupling. Comparison of the origin of the tetragonal to orthorhombic structural distortion in CeOFeAs and LaOFeAs shows marked differences; in CeOFeAs the distortion is stabilized by a lowering of spectral weight at the Fermi level, while in LaOFeAs by increase in Fe spin moment. Finally, we investigate the impact of electron doping upon CeOFeAs and LaOFeAs and show that (a) while in CeOFeAs the ground-state Fe moment remains largely unchanged by doping, the stability of magnetic order goes to zero at a doping that corresponds well to the vanishing of the Néel temperature and, (b) in contrast the LaOFeAs system remains magnetic with a slowly vanishing moment as a function of doping.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
External Affiliations:Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

European Theoretical Spectroscopy Facility (ETSF)

Lehrstuhl für Theoretische Festkörperphysik, Staudstr. 7-B2, 91058 Erlangen, Germany

SLACS-INFM/CNR and Dipartimento di Scienze Fisiche, Universita’ degli Studi di Cagliari, I-09042 Monserrato (CA), Italy
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevB.80.184502 [only subscriber]
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