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