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Research data supporting "First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/262334

Repository DOI

https://doi.org/10.17863/CAM.7586
Thumbnail Image

Files

Miscellaneous.tar (220 KB)
 PristineAnharmonic.tar (19.82 MB)
 TetrahedralSoftModesCoupling.tar (347.71 MB)
 VacancyHarmonic.tar (135.72 MB)
 VacancyAnharmonicTetragonal.tar (1.73 GB)

Type

Dataset

Change log

Authors

Prentice, JCA  ORCID logo  https://orcid.org/0000-0001-9641-4643
Needs, RJ  ORCID logo  https://orcid.org/0000-0002-5497-9440

Description

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.

Version

Software / Usage instructions

This dataset can be opened, once unzipped, using a simple text editor such as emacs, vim or Wordpad.

Keywords

Density functional theory, Anharmonicity, First-principles calculations, Point defects, Diamond

Publisher

Rights and licensing

Attribution-NonCommercial-NoDerivatives 4.0 International
Except where otherwised noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 International
Sponsorship
EPSRC (EP/J017639/1)
EPSRC (EP/K014560/1)
EPSRC (1492220)

Relationships

Supplements:
https://doi.org/10.1103/PhysRevB.95.014108

Collections

Research Data - Physics
Symplectic mapped items for data match