The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

5 years ago

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

Roberto Dovesi, Giuseppe Sansone, Simone Salustro, Lorenzo Maschio, Yves Noel, Claudio M. Zicovich-Wilson

The A-center in diamond, which consists of two nitrogen atoms substituting two neighboring carbon atoms, has been investigated at the quantum mechanical level using an all-electron Gaussian type basis set, hybrid functionals and the periodic supercell approach.

Publisher URL: http://feeds.rsc.org/~r/rss/CP/~3/-9pTZIvwrQ8/C7CP00093F

DOI: 2017/CP/C7CP00093F

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