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dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2009-07-07T15:42:11Z
dc.date.available2009-07-07T15:42:11Z
dc.date.issued2002
dc.date.submitted2002en
dc.identifier.citationLechermann, F., Welsch, F., Elsasser, C., Ederer, C., Fahnle, M., Sanchez, J.M., Meyer, B. 'Density-functional study of Fe3AL: LSDA versus GGA' in Physical Review B - Condensed Matter and Materials Physics, 65, (13), 2002, pp 1321041-1321044en
dc.identifier.otherY
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/31419
dc.descriptionPUBLISHEDen
dc.description.abstractThe local-spin-density approximation and the generalized-gradient approximation ~GGA! are used to perform density-functional total-energy calculations at zero temperature for Fe3Al in the ordered D03 and L12 structures. Our calculations show that commonly used GGA functionals fail to predict the experimentally stable D03 structure as the one with the lower total energy. This qualitative discrepancy with experiment is attributed to an overestimation of the magnetic energy in GGA. The calculations were carried out using the mixed-basis pseudopotential ~MBPP! method in the frozen-core approximation and the full-potential linearized-augmented-plane-wave ~FLAPW! method, both with and without spin polarization. Although there are small differences in the magnitudes of the magnetic moments and the magnetic energies obtained with MBPP and FLAPW, both methods yield the same qualitative result.en
dc.description.sponsorshipF. Lechermann was supported by a HSPIII doctoral scholarship from the Deutscher Akademischer Austauschdienst. Part of this work wasen
dc.format.extent1321041-1321044en
dc.format.extent53390 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.ispartofseriesPhysical Review B - Condensed Matter and Materials Physicsen
dc.relation.ispartofseries65en
dc.relation.ispartofseries13en
dc.rightsYen
dc.subjectPhysicsen
dc.titleDensity-functional study of Fe3AL: LSDA versus GGAen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.65.132104


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