MPI für Festkörperforschung / FKF Publikationen 2006 |
|Calculations of Hubbard U from first-principles|
|Authors:||Aryasetiawan, F.; Karlsson, K.; Jepsen, O.; Schönberger, U.|
|Date of Publication (YYYY-MM-DD):||2006|
|Title of Journal:||Physical Review B|
|Issue / Number:||12|
|Sequence Number of Article:||125106|
|Abstract / Description:||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.
|External Publication Status:||published|
|Communicated by:||N. N.|
|Affiliations:||MPI für Festkörperforschung|
|External Affiliations:||AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan.
; Dept Nat Sci, S-54128 Skovde, Sweden.
; Max Planck Inst Festkorperforsch, D-70506 Stuttgart, Germany.
|Identifiers:||ISI:000240872500027 [ID No:1] |
ISSN:1098-0121 [ID No:2]
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