Hauptmenü
  • Autor
    • Bhandary, Sumanta
    • Assmann, Elias
    • Aichhorn, Markus
    • Held, Karsten
  • TitelCharge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order
  • Volltext
  • Persistent Identifier
  • Erschienen inPhysical Review / B
  • Band94
  • Erscheinungsjahr2016
  • Heft15
  • LicenceCC-BY
  • ZugriffsrechteCC-BY
  • Download Statistik66
  • Peer ReviewJa
  • AbstractWe 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.