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

2019 ◽  
Vol 21 (37) ◽  
pp. 20939-20950 ◽  
Author(s):  
Alexander Platonenko ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Anna Maria Ferrari ◽  
Maddalena D’Amore ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Bulk Silicon ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Substitutional Defects ◽  
Ir And Raman

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.

scholarly journals C2: An Asymmetric Specie ?

2020 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Chemical Bond ◽  
Raman Spectra ◽  
Density Functional ◽  
Functional Approach ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Ir And Raman

<p> The present work is another contribution to a better understanding of the chemical bond in C<sub>2</sub>. Several density functional approach/basis set provided calculated IR and Raman spectra with simultaneous active bands. Hence, the hypothesis of electronic asymmetry in C<sub>2</sub> [1] was reinforced. </p>

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

scholarly journals C2: An Asymmetric Specie ?

2020 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Chemical Bond ◽  
Raman Spectra ◽  
Density Functional ◽  
Functional Approach ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Ir And Raman

<p> The present work is another contribution to a better understanding of the chemical bond in C<sub>2</sub>. Several density functional approach/basis set provided calculated IR and Raman spectra with simultaneous active bands. Hence, the hypothesis of electronic asymmetry in C<sub>2</sub> [1] was reinforced. </p>

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

2021 ◽  
Vol 154 (17) ◽  
pp. 174707
Author(s):  
Alexander Platonenko ◽  
Fabio Colasuonno ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Roberto Dovesi
Keyword(s):  
Raman Spectra ◽  
Mechanical Characterization ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Vacancy Defects ◽  
Ir And Raman

scholarly journals The NV−....N+ charged pair in Diamond: a Quantum-Mechanical investigation

2021 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Khaled E. El-Kelany ◽  
Francesco Silvio Gentile ◽  
Maddalena D'Amore ◽  
Roberto Dovesi
Keyword(s):  
Basis Set ◽  
Quantum Mechanical ◽  
Gaussian Type ◽  
B3lyp Functional ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Pair

The NV−....N+ charged pair in diamond has been investigated by using a Gaussian-type basis set, the B3LYP functional, the supercell scheme and the CRYSTAL code. It turns out that: i)...

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