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First-principles theory of intermediate-valence f-electron systems
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
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2004 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 93, no 9, 096403- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
energy-gap, semiconductors, transition, cerium, metal
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-23681DOI: 10.1103/PhysRevLett.93.096403ISI: 000223555600044OAI: oai:DiVA.org:kth-23681DiVA: diva2:342380
Note
QC 20100525 20120223Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Colarieti-Tosti, MassimilianoAhuja, RajeevJohansson, Börje
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