scholarly journals <i>Ab Initio</i> Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes

2013 ◽  
Vol 03 (02) ◽  
pp. 178-184 ◽  
Author(s):  
Jesús Marquina ◽  
Chrystian Power ◽  
Jesús González ◽  
Jean-Marc Broto
Keyword(s):  
Ab Initio ◽  
Vibrational Properties ◽  
Single Walled Nanotubes

Ab-initio vibrational properties of SiGe alloys

2008 ◽  
Vol 517 (1) ◽  
pp. 395-397 ◽  
Author(s):  
V.J.B. Torres ◽  
J. Coutinho ◽  
P.R. Briddon ◽  
M. Barroso
Keyword(s):  
Ab Initio ◽  
Vibrational Properties

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

2016 ◽  
Vol 114 (10) ◽  
pp. 1568-1582 ◽  
Author(s):  
Héla Habli ◽  
Leila Mejrissi ◽  
Houcine Ghalla ◽  
Saud Jamil Yaghmour ◽  
Brahim Oujia ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Properties

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.

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

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