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${}_2$.

References in corpus (5)

• Orbital-assisted metal-insulator transition in VO${}_2$
• VO2: A Novel View from Band Theory
• Origin of band gaps in 3d perovskite oxides
• Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2
• Unraveling the role of V-V dimer on the vibrational properties of VO${}_2$ by first-principles simulations and Raman spectroscopic analysis

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