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Calculations of Hubbard U from first-principles
Research Institute for Computational Sciences, AIST, Tsukuba Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan / CREST, Japan Science and Technology Agency, Japan.
University of Skövde, School of Life Sciences.ORCID iD: 0000-0002-7023-4043
Max Planck Institut für Festkörperforschung, D-705 06 Stuttgart, Germany.
Max Planck Institut für Festkörperforschung, D-705 06 Stuttgart, Germany.
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 12, Article number 125106- p.Article in journal (Refereed) Published
Abstract [en]

The Hubbard U of the 3d transition metal series as well as SrVO3, YTiO3, Ce, and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent U for some of the materials. The strong frequency dependence of U in some of the cases considered in this paper suggests that the static value of U may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained local density approximation (LDA) method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained local density approximation LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.

Place, publisher, year, edition, pages
The American Physical Society , 2006. Vol. 74, no 12, Article number 125106- p.
Identifiers
URN: urn:nbn:se:his:diva-1885DOI: 10.1103/PhysRevB.74.125106ISI: 000240872500027Scopus ID: 2-s2.0-33845681729OAI: oai:DiVA.org:his-1885DiVA: diva2:32161
Available from: 2007-09-19 Created: 2007-09-19 Last updated: 2016-04-13Bibliographically approved

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