Unraveling the role of V-V dimer on the vibrational properties of VO$_2$ by first-principles simulations and Raman spectroscopic analysis

Mondal, Wasim Raja; Evlyukhin, Egor; Howard, Sebastian A.; Paez, Galo J.; Paik, Hanjong; Schlom, Darrell G.; Piper, Louis F J; Lee, Wei-Cheng

doi:10.48550/arxiv.2008.08725

Cited by 2 publications

(4 citation statements)

References 49 publications

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“…[62] That the SCAN functional (without U) is incapable to open a bandgap for VO 2 (M1) strongly contradicts the experiment. [36] It also contradicts with our finding above, as well as what others [75] have observed with the same functional (Table 2). While the discrepancy between these results obtained from two different simulation codes requires further investigation, the results of our calculation suggest that meta-GGA SCAN functional coded in VASP has some ability to polarize the Fermi level.…”

Section: Bandgap Band Structure and Density Of Statescontrasting

confidence: 99%

Geometrical‐, Electronic‐ and Optical Properties of Vanadium Dioxide: A Theoretical Perspective from Meta‐GGA SCAN

Varadwaj

Miyake

2022

ChemistrySelect

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Meta‐GGA (SCAN, and SCAN‐rVV10) density functionals were used to determine the lattice constants, cell‐volume and ‐density, phase‐stability, bandgaps and dielectric functions of experimentally recognized non‐magnetic VO2 in the monoclinic (M1) and rutile (R) phases. Our results suggest that these functionals can adequately predict the most important geometrical and optoelectronic properties of VO2 that are not only in excellent agreement with experiment but also better than those reported using GGA and GGA+U. In specific, we have shown that SCAN‐rVV10 correctly predicts the preferential energy stability of low‐temperature monoclinic phase over the high‐temperature rutile phase of VO2, in agreement with the experimental latent heat of phase transition between the two phases (44.45 meV). A bandgap of approximately 0.58 eV for VO2(M1) was obtained with the two meta‐GGA functionals, which is also consistent with experiment (0.6–0.7 eV). Although the meta‐GGA predicted absorption peaks of the imaginary part of the dielectric function in the near infrared region has displayed reasonable match with experiment, it overestimated the absorption peaks in the visible region. Our results suggest that the degree of exchange and electron‐electron correlation incorporated in meta‐GGA SCAN, and its van der Waals analogue, SCAN‐rVV10, is appropriate in reproducing the experimentally observed V–V chain features that are linked with the insulator‐to‐metal phase transition. The optical dielectric features computed with GGA and meta‐GGA were compared with many‐body theory (at the G0W0 (RPA) and G0W0‐BSE level(s)) and discussed.

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Section: Bandgap Band Structure and Density Of Statescontrasting

confidence: 99%

Geometrical‐, Electronic‐ and Optical Properties of Vanadium Dioxide: A Theoretical Perspective from Meta‐GGA SCAN

Varadwaj

Miyake

2022

ChemistrySelect

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Section: Introductionmentioning

confidence: 99%

“…For VO 2 , there have been previous studies of the energetics and electronic structures using the SCAN [30][31][32][33][34]. Notably, Mondal et al reported vibrational properties of VO 2 with SCAN functional [34]. Their phonon band of R-VO 2 with the SCAN is almost same as using GGA functional and does not exhibit an evidence for the Peierls-like structural distortion [34].…”

Section: Introductionmentioning

confidence: 99%

“…Notably, Mondal et al reported vibrational properties of VO 2 with SCAN functional [34]. Their phonon band of R-VO 2 with the SCAN is almost same as using GGA functional and does not exhibit an evidence for the Peierls-like structural distortion [34]. Therefore, considering an ongoing discussion on the SCAN, it would be worth exploring the lattice properties of the high-temperature phase, R-VO 2 with the SCAN(+U ) approach.…”

Section: Introductionmentioning

confidence: 99%

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

Kim

2021

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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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Unraveling the role of V-V dimer on the vibrational properties of VO$_2$ by first-principles simulations and Raman spectroscopic analysis

Cited by 2 publications

References 49 publications

Geometrical‐, Electronic‐ and Optical Properties of Vanadium Dioxide: A Theoretical Perspective from Meta‐GGA SCAN

Geometrical‐, Electronic‐ and Optical Properties of Vanadium Dioxide: A Theoretical Perspective from Meta‐GGA SCAN

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

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