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Title: What density-functional theory can tell us about the spin-density wave in Cr
Authors: Cottenier, Stefaan ×
De Vries, Bart
Meersschaut, Johannes
Rots, Michel #
Issue Date: Apr-2002
Publisher: Iop publishing ltd
Series Title: Journal of physics-condensed matter vol:14 issue:12 pages:3275-3283
Abstract: 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 (DFT/FLAPW) 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.
URI: 
ISSN: 0953-8984
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Nuclear and Radiation Physics Section
× corresponding author
# (joint) last author

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