Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory
Abstract
:1. Introduction
2. Computational Methods
3. Results
3.1. Bulk c-ZrO2
3.2. Oxygen Vacancies in c-ZrO2
4. Conclusions
Supplementary Materials
Funding
Conflicts of Interest
References
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ecutwfc | ecutrho | n | Lattice Parameter |
---|---|---|---|
40 Ry | 400 Ry | 4 | 5.09 Å |
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Gebauer, R. Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory. Crystals 2023, 13, 574. https://doi.org/10.3390/cryst13040574
Gebauer R. Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory. Crystals. 2023; 13(4):574. https://doi.org/10.3390/cryst13040574
Chicago/Turabian StyleGebauer, Ralph. 2023. "Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory" Crystals 13, no. 4: 574. https://doi.org/10.3390/cryst13040574