First-principles theory of intermediate-valence f-electron systems.

  title={First-principles theory of intermediate-valence f-electron systems.},
  author={M Colarieti-Tosti and M. I. Katsnelson and M. Mattesini and Sergei I Simak and Rajeev Ahuja and B{\"o}rje Johansson and Claudia Dallera and Olle Eriksson},
  journal={Physical review letters},
  volume={93 9},
We propose a first-principles based method for calculating the electronic structure and total energy of solids in an intermediate-valence configuration. The method takes into account correlation effects (d-f Coulomb interaction) and many-body renormalization of the effective hybridization parameter of the f system. As an example, the formation of a pressure-induced intermediate-valence state in Yb is considered and its electronic structure and equation of state are calculated and compared to… CONTINUE READING

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