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.
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Basic - Fundamental (Grundlagenforschung)
- NAWI Graz
Bhandary, S., Assmann, E., Aichhorn, M., & Held, K. (2016). Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order. Physical Review / B, 94, . https://doi.org/10.1103/PhysRevB.94.155131