Research data supporting "First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond"
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Prentice, J., Monserrat, B., & Needs, R. (2017). Research data supporting "First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond" [Dataset]. https://doi.org/10.17863/CAM.7586
This dataset contains the results of calculations conducted in order to study the effect of anharmonic effects on the structure of the neutral vacancy in diamond. It includes sampling of the Born-Oppenheimer surface with density functional theory, and solutions of the vibrational self-consistent field equations.
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Density functional theory, Anharmonicity, First-principles calculations, Point defects, Diamond
Publication Reference: https://doi.org/10.1103/PhysRevB.95.014108
This record's DOI: https://doi.org/10.17863/CAM.7586
Attribution-NonCommercial-NoDerivatives 4.0 International
Licence URL: http://creativecommons.org/licenses/by-nc-nd/4.0/