Spin-orbit coupling in the actinide elements: a critical evaluation of theoretical equilibrium volumes

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dc.creatorWills, J. M.
dc.creatorAndersson, P. H.
dc.creatorNordstrom, L.
dc.creatorSoderlind, P.
dc.creatorEriksson, O.
dc.date1999-08-24
dc.date.accessioned2026-07-07T03:14:20Z
dc.date.available2026-07-07T03:14:20Z
dc.descriptionIn 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.
dc.description8 pages, 3 figures, submitted to Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/cond-mat/9908344
dc.identifierhttp://arxiv.org/abs/cond-mat/9908344
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/29632
dc.subjectMaterials Science
dc.titleSpin-orbit coupling in the actinide elements: a critical evaluation of theoretical equilibrium volumes
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