Theory of strongly correlated electron systems: II. Including correlation effects into electronic structure calculations
2005 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 102, no 6, 1046-1055 p.Article in journal (Refereed) Published
We have previously shown that a division of the f-shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self-interaction correction and LIDA + U, the f-(non-f)-mixing interaction is decreased by spectral weights of the many-body states of the f-ion.
Place, publisher, year, edition, pages
2005. Vol. 102, no 6, 1046-1055 p.
density functional theory, strongly correlated electrons, lanthanides, band structure calculations, ground-state properties
IdentifiersURN: urn:nbn:se:kth:diva-37817DOI: 10.1002/qua.20211ISI: 000228373500002ScopusID: 2-s2.0-17744379630OAI: oai:DiVA.org:kth-37817DiVA: diva2:435269
QC 201108172011-08-172011-08-172011-08-25Bibliographically approved