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

Research output: Contribution to journalArticleResearchpeer-review

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.
Original languageEnglish
Article number155131
JournalPhysical Review / B
Volume94
DOIs
Publication statusPublished - 19 Oct 2016

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Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical

Cooperations

  • NAWI Graz

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