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Lattice and electronic properties of VO\(_2\) with the SCAN(+U) approach

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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\(_2\).

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Acknowledgements

We thank Bongjae Kim and Kyoo Kim for helpful discussion. This research was supported by Kyungpook National University Research Fund, 2018.

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  1. Department of Physics Education, Kyungpook National University, Daegu, 41566, Korea

    Sooran Kim

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  1. Sooran Kim
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Correspondence to Sooran Kim.

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Kim, S. Lattice and electronic properties of VO\(_2\) with the SCAN(+U) approach. J. Korean Phys. Soc. 78, 613–617 (2021). https://doi.org/10.1007/s40042-021-00125-y

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