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- W3122168138 abstract "Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO $$_2$$ . In the density functional theory-based approach, this depends on the choice of the exchange-correlation functional. Here, using a newly developed strongly constrained and appropriately norm (SCAN) functional, we investigate the lattice and electronic properties of the metallic rutile phase of VO $$_2$$ (R-VO $$_2$$ ) from the first-principles calculations. We also explored the role of the Coulomb correlation U. By adding U, we found that the phonon instability properly describes the Peierls-type distortions. The orbital-decomposed density of states presents the orbital selective behavior with the SCAN+U, which is susceptible to the one-dimensional Peierls distortion. Our results suggest that even with the SCAN functional, the explicit inclusion of the Coulomb interaction is necessary to describe the structural transition of VO $$_2$$ ." @default.
- W3122168138 created "2021-02-01" @default.
- W3122168138 creator A5033688692 @default.
- W3122168138 date "2021-03-12" @default.
- W3122168138 modified "2023-09-27" @default.
- W3122168138 title "Lattice and electronic properties of VO$$_2$$ with the SCAN(+U) approach" @default.
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- W3122168138 doi "https://doi.org/10.1007/s40042-021-00125-y" @default.
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