Publications in Scientific Journals:
Sumanta Bhandary, E. Assmann, M. Aichhorn, K. Held:
"Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order";
Physical Review B,
94
(2016),
155131;
155131-1
- 155131-9.
English abstract:
We study the effects of charge self-consistency within the combination of density functional theory (DFT; WIEN2K) with dynamical mean field theory (DMFT; W2DYNAMICS) 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.
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1103/PhysRevB.94.155131
Created from the Publication Database of the Vienna University of Technology.