Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Magnetism With Generalized-Gradient-Approximation Density Functionals, D.J. Singh, J. Ashkenazi
Magnetism With Generalized-Gradient-Approximation Density Functionals, D.J. Singh, J. Ashkenazi
Physics Articles and Papers
We report generalized-gradient-approximation (GGA) density-functional studies of Cr, V, and Pd, using an all-electron, general-potential linearized-augmented-plane-wave technique. These calculations were undertaken in order to assess the utility of the GGA as an improvement over the local-density approximation in describing transition-metal magnetism. It is found that although the tendency towards magnetism is enhanced, both V and Pd are correctly predicted to be nonmagnetic with the recent GGA functional of Perdew (PW GGA-II) as with the Langreth-Mehl-Hu (LM) functional. Calculations for commensurate antiferromagnetic Cr show that the PW GGA-II predicts an overly large moment of 1.4μB while the LM functional yields …