Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe

D. Torumba, P. Novák, and S. Cottenier
Phys. Rev. B 77, 155101 – Published 2 April 2008

Abstract

The hybrid B3PW91 exchange-correlation functional is used to calculate hyperfine fields at lanthanide and actinide impurities in Fe. We show this functional to provide results similar to the ones obtained by LDA+U for lanthanides, while it turns out to be superior to LDA+U for actinides. The amount of Hartree–Fock exchange that is needed in B3PW91 is considerably larger than the 20% typically needed for molecules. Lanthanides couple ferrimagnetically to Fe and are mostly trivalent, except for the divalent Yb. The same would be true for the actinides, provided localization in the actinide series sets in before Cf. The experimental and theoretical evidence for this is discussed. Trends in the orbital, dipolar, and Fermi contact hyperfine fields and in the electric-field gradient are explained. The effect of the relativistic mass enhancement on the dipolar hyperfine field is examined. Experiments that can answer some of the remaining key questions are suggested.

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  • Received 10 December 2007

DOI:https://doi.org/10.1103/PhysRevB.77.155101

©2008 American Physical Society

Authors & Affiliations

D. Torumba1, P. Novák2, and S. Cottenier1,3,*

  • 1Instituut voor Kern-en Stralingsfysica and INPAC, Katholieke Universiteit Leuven, Celestijnenlaan 200 D, BE-3001 Leuven, Belgium
  • 2Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, CZ-16253 Prague 6, Czech Republic
  • 3Computational Materials Engineering (CME), Institute for Minerals Engineering (GHI), Center for Computational Engineering Science (CCES) and Jülich-Aachen Research Alliance (JARA), RWTH Aachen University, DE-52064 Aachen, Germany

  • *stefaan.cottenier@fys.kuleuven.be

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Vol. 77, Iss. 15 — 15 April 2008

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