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.

A Quantum Mechanical Investigation of Positively Charged Defects In SiO2 Thin Film Devices

1996 ◽  
Vol 446 ◽  
Author(s):  
Antonio M. Ferreira ◽  
Shashi P. Kama ◽  
Charles P. Brothers ◽  
Robert D. Pugh ◽  
Babu B. K. Singaraju ◽  
...  
Keyword(s):  
Thin Film ◽  
Quantum Mechanical ◽  
Hartree Fock ◽  
Sio2 Thin Film ◽  
Mechanical Investigation ◽  
Moller Plesset ◽  
The Stability ◽  
Charged Defects ◽  
Positively Charged ◽  
Thin Film Devices

AbstractAb initio Hartree-Fock and second-order Möller-Plesset theory calculations have been performed to investigate the stability of triply-coordinated 0+ centers in the Si-O-Si network of amorphous SiO2. The calculations reveal that the H+ ion binds with a bridging O center to form a very stable (De > 6 eV) trivalent O complex. Capture of an electron by the positively charged protonated complex, however, is predicted to immediately lead to the dissociation of the O-H bond. A relatively weaker, but stable bond is also formed between the bridging O atom and a +SiH3 ion.

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 The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

2011 ◽  
Vol 96 (11-12) ◽  
pp. 1787-1798 ◽  
Author(s):  
R. Dovesi ◽  
M. De La Pierre ◽  
A. M. Ferrari ◽  
F. Pascale ◽  
L. Maschio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Ab Initio Study
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