What density-functional theory can tell us about the spin-density wave in Cr

The energy-versus-volume curve of the spin-density wave (SDW) in body-centred-cubic Cr is calculated with the density functional theory/full-potential linearized augmented plane wave (DFTYFLAPW) method using the generalized gradient approximation (GGA). The predicted ground state is not the SDW, in...

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Veröffentlicht in:Journal of physics. Condensed matter 2002-04, Vol.14 (12), p.3275-3283
Hauptverfasser: Cottenier, S, Vries, B De, Meersschaut, J, Rots, M
Format: Artikel
Sprache:eng
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Zusammenfassung:The energy-versus-volume curve of the spin-density wave (SDW) in body-centred-cubic Cr is calculated with the density functional theory/full-potential linearized augmented plane wave (DFTYFLAPW) method using the generalized gradient approximation (GGA). The predicted ground state is not the SDW, in contrast to an earlier FLAPW calculation. A conjecture is formulated that the widely varying results of the local density approximation (LDA) and GGA - and of different solution methods - can be scaled by the size of the calculated moment. As a consequence, experimentally relevant properties of the SDW can be calculated by tuning the moment. The implications of these results for the ability of DFT to describe Cr are discussed.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/14/12/314