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Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

Abstract : The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.
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https://hal.univ-lorraine.fr/hal-03424456
Contributor : Fabien Pascale Connect in order to contact the contributor
Submitted on : Wednesday, November 10, 2021 - 3:12:05 PM
Last modification on : Friday, November 19, 2021 - 5:14:56 PM

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Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Anna Maria Ferrari, Maddalena D’amore, et al.. Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩. ⟨hal-03424456⟩

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