scholarly journals The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination

2016 ◽  
Vol 145 (18) ◽  
pp. 184701 ◽  
Author(s):  
S. Salustro ◽  
Y. Nöel ◽  
C. M. Zicovich-Wilson ◽  
P. Olivero ◽  
R. Dovesi
Keyword(s):  
Electronic Structure ◽  
Ir Spectra ◽  
Ab Initio ◽  
Raman And Ir Spectra

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

2009 ◽  
Vol 36 (7) ◽  
pp. 415-420 ◽  
Author(s):  
Loredana Valenzano ◽  
Alessio Meyer ◽  
Raffaella Demichelis ◽  
Bartolomeo Civalleri ◽  
Roberto Dovesi
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Simulation ◽  
Raman And Ir Spectra

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine

2009 ◽  
Vol 113 (42) ◽  
pp. 11289-11294 ◽  
Author(s):  
A. M. Ferrari ◽  
L. Valenzano ◽  
A. Meyer ◽  
R. Orlando ◽  
R. Dovesi
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Simulation ◽  
Raman And Ir Spectra

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion

1979 ◽  
Vol 60 (2) ◽  
pp. 257-260 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera ◽  
Yasuyo Hatano
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation
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