Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals o...

Bibliografske podrobnosti
Main Authors:	Alexander Hampel, Sophie Beck, Claude Ederer
Format:	Article
Jezik:	English
Izdano:	American Physical Society 2020-07-01
Serija:	Physical Review Research
Online dostop:	http://doi.org/10.1103/PhysRevResearch.2.033088

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