First-principles theory of intermediate-valence f-electron systems
2004 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 93, no 9, 096403- p.Article in journal (Refereed) Published
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 experimental data. The agreement is found to be excellent for both properties, and we argue that the developed method, which applies to any element or compound, provides for the first time a quantitative theoretical treatment of intermediate-valence materials.
Place, publisher, year, edition, pages
2004. Vol. 93, no 9, 096403- p.
energy-gap, semiconductors, transition, cerium, metal
IdentifiersURN: urn:nbn:se:kth:diva-23681DOI: 10.1103/PhysRevLett.93.096403ISI: 000223555600044OAI: oai:DiVA.org:kth-23681DiVA: diva2:342380
QC 20100525 201202232010-08-102010-08-102012-02-23Bibliographically approved