Physics – Condensed Matter – Materials Science
Scientific paper
1999-08-24
Physics
Condensed Matter
Materials Science
8 pages, 3 figures, submitted to Phys. Rev. B
Scientific paper
In a recent paper by Jones et al., it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMTO method implemented by J. M. Wills, are in error. We demonstrate in this paper that the conclusions of Jones et. al. are unfounded. Calculations using the FP-LMTO method are compared with calculations performed with the FP-LAPW method and, in contradiction to statements by Jones et. al., they agree very well. The limitation of the present implementation of the spin-orbit coupling is discussed, where especially the 6p states pose a difficulty. The observed discrepancy (0-10%) between the FP-LMTO calculations and the recent FP-LAPW calculation of Jones et. al. is shown to be due to the choice of muffin-tin radius in the calculations. We argue that the choice of a constant muffin-tin radius, common for all calculated volumes, is less satisfactory compared to the choice of a muffin-tin radius that scales with the volume, especially when a large volume interval and open packed structures are considered. The conclusion of Jones et al. that alpha-Pu has partially delocalized 5f electrons is argued to be erroneous.
Andersson P. H.
Eriksson Olle
Nordström Lars
Soderlind P.
Wills Joerg M.
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