FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite
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2010
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my.unimap-103202010-11-26T04:00:02Z FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite Ayeb, Y. Ouahrani, T. Khenata, R. Reshak, Ali H. Rached, D. Bouhemadou, A. Arrar, A. Defect-chalcopyrite Electronic structure FP-LAPW Optical properties Link to publisher's homepage at http://www.elsevier.com/ A theoretical study of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite is presented using the full-potential linearized augmented plane-wave (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel and Vosko GGA formalism (EV-GGA) is also used to improve the band gap results. The lattice parameters ( a, c ) and the atomic positions (x, y and z) are optimized and found in good agreements with the available experimental data. Our calculations performed for band structure and density of state show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Γ resulting in a direct energy gap of about 0.89 eV for GGA and 1.20 eV for EV-GGA. The linear optical properties namely, the real and imaginary parts of the dielectric function and the reflectivity spectrum are calculated. This compound possesses a considerable negative birefringence. Based on the density functional theory the nonlinear optical properties are calculated and their spectra are analyzed 2010-11-26T04:00:02Z 2010-11-26T04:00:02Z 2010-12 Article Computational Materials Science, vol. 50(2), 2010, pages 651-655 0927-0256 http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-519D4PC-1-1W&_cdi=5566&_user=1659113&_pii=S0927025610005343&_origin=search&_coverDate=12%2F31%2F2010&_sk=999499997&view=c&wchp=dGLbVlW-zSkWb&md5=dac8076be377cb442969732d918c7882&ie=/sdarticle.pdf http://hdl.handle.net/123456789/10320 en Elsevier B. V. |
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Defect-chalcopyrite Electronic structure FP-LAPW Optical properties |
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Defect-chalcopyrite Electronic structure FP-LAPW Optical properties Ayeb, Y. Ouahrani, T. Khenata, R. Reshak, Ali H. Rached, D. Bouhemadou, A. Arrar, A. FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| description |
Link to publisher's homepage at http://www.elsevier.com/ |
| format |
Article |
| author |
Ayeb, Y. Ouahrani, T. Khenata, R. Reshak, Ali H. Rached, D. Bouhemadou, A. Arrar, A. |
| author_facet |
Ayeb, Y. Ouahrani, T. Khenata, R. Reshak, Ali H. Rached, D. Bouhemadou, A. Arrar, A. |
| author_sort |
Ayeb, Y. |
| title |
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| title_short |
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| title_full |
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| title_fullStr |
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| title_full_unstemmed |
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite |
| title_sort |
fp-lapw investigation of structural, electronic, linear and nonlinear optical properties of znin2te4 defect-chalcopyrite |
| publisher |
Elsevier B. V. |
| publishDate |
2010 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/10320 |
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1643789825614020608 |