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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26096
|2 doi
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Stahl, Berenike
|e verfasserin
|4 aut
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|a Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties
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|c 2020
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
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|a 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 Ueff = 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 Ueff . 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. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc
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|a Journal Article
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|a computational chemistry
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|a density functional theory
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|a phase transitions
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|a solid-state structures
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|a theoretical inorganic chemistry
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|a vanadium dioxide
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|a Bredow, Thomas
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 3 vom: 30. Jan., Seite 258-265
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|x 1096-987X
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| 773 |
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|g volume:41
|g year:2020
|g number:3
|g day:30
|g month:01
|g pages:258-265
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|u http://dx.doi.org/10.1002/jcc.26096
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