The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

2013 ◽  
Vol 15 (32) ◽  
pp. 13296 ◽  
Author(s):  
Khaled E. El-Kelany ◽  
Matteo Ferrabone ◽  
Michel Rérat ◽  
Philippe Carbonnière ◽  
Claudio M. Zicovich-Wilson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Mechanical Investigation

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.

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