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

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.

ChemInform Abstract: Ab initio Study of Structural, Dielectric, and Dynamical Properties of Zinc-Blende ZnX (X: O, S, Se, Te).

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
You Yu ◽  
Jingjing Zhou ◽  
Huilei Han ◽  
Chuanyu Zhang ◽  
Tuo Cai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Zinc Blende ◽  
Dynamical Properties
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