Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order

Sumanta Bhandary, Elias Assmann, Markus Aichhorn, Karsten Held

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

We study the effects of charge self-consistency within the combination of density functional theory (DFT; with dynamical mean field theory (DMFT; W 2 DYNAMICS ) in a basis of maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.
Originalspracheenglisch
Aufsatznummer155131
FachzeitschriftPhysical Review / B
Jahrgang94
DOIs
PublikationsstatusVeröffentlicht - 19 Okt 2016

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Mean field theory
Discrete Fourier transforms
Density functional theory
density functional theory
orbitals
Polarization
stems
cuprates
polarization

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical

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  • NAWI Graz

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Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order. / Bhandary, Sumanta; Assmann, Elias; Aichhorn, Markus; Held, Karsten.

in: Physical Review / B, Jahrgang 94, 155131, 19.10.2016.

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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AU - Held, Karsten

PY - 2016/10/19

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AB - We study the effects of charge self-consistency within the combination of density functional theory (DFT; with dynamical mean field theory (DMFT; W 2 DYNAMICS ) in a basis of maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.

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JO - Physical Review / B

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