MPI für Festkörperforschung / FKF Publikationen 2006 |
|Realistic investigations of correlated electron systems with LDA plus DMFT|
|Authors:||Held, K.; Nekrasov, I. A.; Keller, G.; Eyert, V.; Blumer, N.; McMahan, A. K.; Scalettar, R. T.; Pruschke, T.; Anisimov, V. I.; Vollhardt, D.|
|Date of Publication (YYYY-MM-DD):||2006|
|Title of Journal:||physica status solidi (b)|
|Issue / Number:||11|
|Abstract / Description:||Conventional band structure calculations in the local density
approximation (LDA) [1-3] are highly successful for many materials, but
miss important aspects of the physics and energetics of strongly
correlated electron systems, such as transition metal oxides and
f-electron systems displaying, e.g., Mott insulating and heavy
quasiparticle behavior. In this respect, the LDA + DMFT approach which
merges LDA with a modem many-body approach, the dynamical mean-field
theory (DMFT), has proved to be a breakthrough for the realistic
modeling of correlated materials. Depending on the strength of the
electronic correlation, a LDA + DMFT calculation yields the weakly
correlated LDA results, a strongly correlated metal, or a Mott
insulator. In this paper, the basic ideas and the set-up of the LDA +
DMFT(X) approach, where X is the method used to solve the DMFT
equations, are discussed. Results obtained with X = QMC (quantum Monte
Carlo) and X = NCA (non-crossing approximation) are presented and
compared, showing that the method X matters quantitatively. We also
discuss LDA + DMFT results for two prime examples of correlated
materials, i.e., V2O3 and Ce which undergo a Mott-Hubbard
metal-insulator and volume collapse transition, respectively. (c) 2006
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
|External Publication Status:||published|
|Communicated by:||N. N.|
|Affiliations:||MPI für Festkörperforschung|
|External Affiliations:||Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany.
; Russian Acad Sci, Inst Met Phys, Ekaterinburg, Russia.
; Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, D-86135 Augsburg, Germany.
; Univ Mainz, Inst Phys, D-55099 Mainz, Germany.
; Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
; Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
|Identifiers:||ISI:000240521100015 [ID No:1] |
ISSN:0370-1972 [ID No:2]
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