Method for Calculating Valence Stability in Lanthanide Systems

Anna Delin, Lars Fast, Börje Johansson, J. M. Wills, and Olle Eriksson
Phys. Rev. Lett. 79, 4637 – Published 8 December 1997
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Abstract

We demonstrate that from a state-of-the-art total energy method combined with information on atomic excitation energies, it is possible to calculate the energy difference between the divalent and trivalent states in lanthanide systems with an error less than 0.15 eV. This is shown by comparing theory with well documented experimental data for the lanthanide metals. In addition, we reproduce the intricate valence stability of selected Sm and Tm chalcogenides. Theory is thus shown to be able to address, without experimental input from the solid, important questions concerning intermediate valence.

  • Received 24 June 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.4637

©1997 American Physical Society

Authors & Affiliations

Anna Delin1, Lars Fast1, Börje Johansson1, J. M. Wills2, and Olle Eriksson1,2

  • 1Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, 75121 Uppsala, Sweden
  • 2Center of Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544

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Vol. 79, Iss. 23 — 8 December 1997

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