- 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
- Datei
- Persistent Identifier
- Erschienen inPhysical Review / B
- Band94
- Erscheinungsjahr2016
- Heft15
- LicenceCC-BY
- Download Statistik739
- 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.
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