Ab initio study of the basis set dependence of the structural parameters, relative energies and fundamental frequencies of glyoxal

1992 ◽  
Vol 253 ◽  
pp. 199-216 ◽  
Author(s):  
George R. De Maré
Keyword(s):  
Ab Initio ◽  
Structural Parameters ◽  
Basis Set ◽  
Ab Initio Study ◽  
Fundamental Frequencies

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 study of structural parameters and gap bowing in zinc-blende AlxGa1−xN and AlxIn1−xN alloys

2005 ◽  
Vol 98 (6) ◽  
pp. 063710 ◽  
Author(s):  
M. B. Kanoun ◽  
S. Goumri-Said ◽  
A. E. Merad ◽  
H. Mariette
Keyword(s):  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Zinc Blende
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