Calculations of Hubbard U from first-principles

F. Aryasetiawan, K. Karlsson, O. Jepsen, and U. Schönberger
Phys. Rev. B 74, 125106 – Published 13 September 2006

Abstract

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.

    • Received 10 January 2006

    DOI:https://doi.org/10.1103/PhysRevB.74.125106

    ©2006 American Physical Society

    Authors & Affiliations

    F. Aryasetiawan1,2, K. Karlsson3,4, O. Jepsen4, and U. Schönberger4

    • 1Research Institute for Computational Sciences, AIST, Umezono 1-1-1, Tsukuba Central 2, Tsukuba, Ibaraki 305-8568, Japan
    • 2CREST, Japan Science and Technology Agency
    • 3Department of Natural Science, Högskolan i Skövde, 54128 Skövde, Sweden
    • 4Max Planck Institut für Festkörperforschung, D-705 06 Stuttgart, Germany

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    Issue

    Vol. 74, Iss. 12 — 15 September 2006

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