MPI für Festkörperforschung / FKF Publikationen 2006 |
|Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials|
|Authors:||Lechermann, F.; Georges, A.; Poteryaev, A.; Biermann, S.; Posternak, M.; Yamasaki, A.; Andersen, O. K.|
|Date of Publication (YYYY-MM-DD):||2006|
|Title of Journal:||Physical Review B|
|Issue / Number:||12|
|Sequence Number of Article:||125120|
|Abstract / Description:||A versatile method for combining density functional theory in the local
density approximation with dynamical mean-field theory (DMFT) is
presented. Starting from a general basis-independent formulation, we
use Wannier functions as an interface between the two theories. These
functions are used for the physical purpose of identifying the
correlated orbitals in a specific material, and also for the more
technical purpose of interfacing DMFT with different kinds of
band-structure methods (with three different techniques being used in
the present work). We explore and compare two distinct Wannier schemes,
namely the maximally localized Wannier function and the Nth order
muffin-tin-orbital methods. Two correlated materials with different
degrees of structural and electronic complexity, SrVO3 and BaVS3, are
investigated as case studies. SrVO3 belongs to the canonical class of
correlated transition-metal oxides, and is chosen here as a test case
in view of its simple structure and physical properties. In contrast,
the sulfide BaVS3 is known for its rich and complex physics, associated
with strong correlation effects and low-dimensional characteristics.
Insights into the physics associated with the metal-insulator
transition of this compound are provided, particularly regarding
correlation-induced modifications of its Fermi surface. Additionally,
the necessary formalism for implementing self-consistency over the
electronic charge density in a Wannier basis is discussed.
|External Publication Status:||published|
|Communicated by:||N. N.|
|Affiliations:||MPI für Festkörperforschung|
|External Affiliations:||Ecole Polytech, Ctr Phys Theor, F-91128 Palaiseau, France.
; Ecole Normale Super, LPT, F-75231 Paris 05, France.
; Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland.
; Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.
|Identifiers:||ISI:000240872500041 [ID No:1] |
ISSN:1098-0121 [ID No:2]
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