Double Counting in LDA+DMFT - The Example of NiO

Details Double Counting in LDA+DMFT - The Example of NiO Double Counting in LDA+DMFT - The Example of NiO

2010-04-26

arxiv.org/abs/1004.4569v2

Journal of Electron Spectroscopy and Related Phenomena Volume 181, Issue 1, July 2010, Pages 11-15

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 6 figures

Scientific paper

10.1016/j.elspec.2010.05.021

An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA+DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.

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