LDA plus DMFT implemented with the pseudopotential plane-wave approach (Articolo in rivista)

Type
Label
  • LDA plus DMFT implemented with the pseudopotential plane-wave approach (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Trimarchi, G; Leonov, I; Binggeli, N; Korotin, D; Anisimov, VI (2008)
    LDA plus DMFT implemented with the pseudopotential plane-wave approach
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Trimarchi, G; Leonov, I; Binggeli, N; Korotin, D; Anisimov, VI (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 20 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Trimarchi, G.; Leonov, I.; Binggeli, N.] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; [Trimarchi, G.; Binggeli, N.] CNR, INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy; [Korotin, Dm; Anisimov, V. I.] Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia (literal)
Titolo
  • LDA plus DMFT implemented with the pseudopotential plane-wave approach (literal)
Abstract
  • We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the plane-wave calculations by projection onto atomic-centered symmetry-constrained Wannier functions for the correlated orbitals. We apply this scheme to two prototype systems: a paramagnetic correlated metal, SrVO3, and a paramagnetic correlated system, V2O3, which exhibits a metal-insulator transition. Comparisons with available linear-muffin-tin-orbital (LMTO) plus DMFT calculations demonstrate the suitability of the joint DMFT pseudopotential plane-wave approach to describe the electronic properties of strongly correlated materials. This opens the way to future developments using the pseudopotential plane-wave DMFT approach to address total-energy properties, such as structural properties. (literal)
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