Abstract

The energy-versus-volume curve of the spin-density wave (SDW) inbody-centred-cubic Cr is calculated with the density functionaltheory/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 toan earlier FLAPW calculation. Aconjecture is formulated that the widely varying results ofthe local density approximation (LDA) and GGA - and of different solutionmethods - can be scaled by the size of the calculated moment. Asa consequence, experimentally relevant properties of the SDW canbe calculated by tuning the moment. The implications of theseresults for the ability of DFT to describe Cr are discussed.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.