Phys. Rev. B 64, 153102 (2001) [3 pages]Electronic structure of fcc Th: Spin-orbit calculation with 6p1/2 local orbital extensionReceived 13 June 2001; published 18 September 2001 Ab initio electronic structure calculations of actinide compounds have a weak point when the spin-orbit coupling is treated using a scalar-relativistic basis and the second variational method due to the poor description of the 6p states. We extend the basis set of the second variational step by including relativistic p1/2 local orbitals for the description of the 6p states. Our results show that the additional p1/2 local orbitals significantly improve the description of actinides. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.64.153102
DOI:
10.1103/PhysRevB.64.153102
PACS:
71.15.Mb, 71.15.Ap, 71.15.Nc
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