Research data supporting "First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Monserrat, B
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
Sponsorship
EPSRC (EP/J017639/1)
EPSRC (EP/K014560/1)
EPSRC (1492220)
EPSRC (EP/K014560/1)
EPSRC (1492220)