Lattice and Electronic properties of VO${}_2$ with the SCAN(+$U$) approach

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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Cited by in corpus (4)

• Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• Stability and electronic properties of layered NaMnO2 using the SCAN(+U)
• Comparison of SCAN+U and r2SCAN+U for Charge Density Wave Instability and Lattice Dynamics in CuTe