Multiplet effects in the electronic structure of intermediate-valence compounds
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 16, 165104- p.Article in journal (Refereed) Published
We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.
Place, publisher, year, edition, pages
2009. Vol. 79, no 16, 165104- p.
crystal structure, density functional theory, electronic structure, Hubbard model, indium compounds, linear muffin-tin orbital method, narrow band gap semiconductors, samarium compounds, X-ray photoelectron spectra, ytterbium compounds
IdentifiersURN: urn:nbn:se:uu:diva-129064DOI: 10.1103/PhysRevB.79.165104ISI: 000265945200026OAI: oai:DiVA.org:uu-129064DiVA: diva2:337526