Self-consistent GW study of VO2
Abstract
The question of the metal-insulator transition (MIT) in VO2 remains open. Hybrid functionals and non-self-consistent G0W0 studies state that non-local exact exchange (EEX, included in hybrids and GW) is the most important. However, the arbitrariness of the percentage of EEX (hybrids) or of the starting point (G0W0) makes the agreement of the results with experiment not convincing. From the LDA+DMFT studies of VO2 it follows that strong on-site correlations are important for MIT. However, LDA+DMFT operates with local parameters (U and J) and the argument in favor of strong correlations might be just a consequence of missing the non-local EEX in LDA+DMFT. The talk will be about the role of self-consistency in GW approach, which eliminates dependence on the starting point. It will be shown that indeed the GW level of theory provide all necessary basis for description of MIT in VO2 quantitatively.
This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences as a part of the Computational Materials Science Program.- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2019
- Bibcode:
- 2019APS..MARY06002K