Ab initio study of structural parameters and optical properties of ZnTe1−xOx

2013 ◽  
Vol 53 ◽  
pp. 155-162 ◽  
Author(s):  
S. Zerroug ◽  
A. Gueddim ◽  
M. Ajmal Khan ◽  
N. Bouarissa
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study

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.

Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study

Optik ◽  
2019 ◽  
Vol 180 ◽  
pp. 782-791 ◽  
Author(s):  
O. Azzi ◽  
F. Boukli Hacene ◽  
A.K. Ferouani ◽  
T. Ouahrani ◽  
A.H. Reshak
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Study

ChemInform Abstract: Ab initio Study of the Structural, Linear and Nonlinear Optical Properties of CdAl2Se4Defect-Chalcopyrite.

ChemInform ◽  
2010 ◽  
Vol 41 (15) ◽  
Author(s):  
T. Ouahrani ◽  
Ali H. Reshak ◽  
R. Khenata ◽  
B. Amrani ◽  
M. Mebrouki ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Ab Initio Study ◽  
Linear And Nonlinear

Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (1 0 1) surface

2017 ◽  
Vol 1120 ◽  
pp. 17-23 ◽  
Author(s):  
Dragan Toprek ◽  
Vasil Koteski ◽  
Jelena Belošević-Čavor ◽  
Valentin Ivanovski ◽  
Ana Umićević
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Anatase Tio2 ◽  
Ab Initio Study ◽  
Electronic And Optical Properties

Electronic and optical properties of graphene-like InAs: An ab initio study

2018 ◽  
Vol 133 (3) ◽  
Author(s):  
Leila Sohrabi ◽  
Arash Boochani ◽  
S. Ali Sebt ◽  
S. Mohammad Elahi
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Electronic And Optical Properties
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