Critical Assessment of the DFT plus U Approach for the Prediction of Vanadium 
Dioxide Properties

Stahl, Berenike Alina; Bredow, Thomas

doi:10.1002/jcc.26096

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Critical Assessment of the DFT plus U Approach for the Prediction of Vanadium Dioxide Properties

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Stahl, Berenike Alina
IMPRS-RECHARGE, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Stahl, B. A., & Bredow, T. (2020). Critical Assessment of the DFT plus U Approach for the Prediction of Vanadium Dioxide Properties. Journal of Computational Chemistry, (41), 258-265. doi:10.1002/jcc.26096.

Cite as: https://hdl.handle.net/21.11116/0000-0006-75EA-F

Abstract

In a previous study (Stahl and Bredow, Chem. Phys. Lett. 2018, 695, 28-33), we have studied structural, energetic, and electronic properties of two vanadium dioxide VO2 polymorphs with modified global and range-separated hybrid functionals. Since hybrid methods are computationally demanding, we evaluate the computationally more efficient DFT + U method in the present study. We assessed the widely used Dudarev PBE + U approach with a literature value of the effective Hubbard parameter U-eff = 3.4 eV. We compared the PBE + U results for the two VO2 polymorphs with our previous results, a self-consistent hybrid functional sc-PBE0, and the meta-GGA functional SCAN. It was found that the PBE + U method yields a strongly distorted monoclinic phase and does not reproduce the metal-to-insulator transition of VO2 correctly, even with modified values of U-eff. On the other hand, sc-PBE0 and SCAN describe the relative stability and the electronic structure of both polymorphs correctly and also provide reasonable lattice parameters. The functional SCAN yields the optimal balance between computational efficiency and accuracy. (c) 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.