Magnetism in Exact Exchange Density Functional Theory

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dc.creatorSharma, S.
dc.creatorDewhurst, J. K.
dc.creatorPersson, C.
dc.creatorShallcross, S.
dc.creatorNordstroem, L.
dc.creatorAmbrosch-Draxl, C.
dc.date2005-01-11
dc.date2005-11-04
dc.date.accessioned2026-07-07T06:37:27Z
dc.date.available2026-07-07T06:37:27Z
dc.descriptionThe magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with a moment of 0.70 $μ_B$, close to the LSDA result of 0.69 $μ_B$. A comparison with the non-magnetic density of states with experimental negative binding energy result shows a much better agreement than any previous calculations. We attribute this to the fine details of the exchange field, in particular its asymmetry, which is captured very well with the orbital dependent exchange potential.
dc.description4 pages 4 figs
dc.identifierhttps://arxiv.org/abs/cond-mat/0501258
dc.identifierhttp://arxiv.org/abs/cond-mat/0501258
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/100396
dc.subjectMaterials Science
dc.titleMagnetism in Exact Exchange Density Functional Theory
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