Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations
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my.unimap-327462014-03-14T07:07:21Z Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan sayaz_usb@yahoo.com Defect chalcopyrites Birefringence Nonlinear optical susceptibilities Link to publisher's homepage at http://www.elsevier.com All electron full potential linear augmented plane wave method was used for calculating the nonlinear optical susceptibilities of CdGa₂X4₄(X = S, Se) within the framework of density functional theory. The exchange correlation potential was solved by recently developed modified Becke and Johnson (mBJ) approximation. The crystal structure of CdGa₂S₄ and CdGa₂Se₄ reveals a large uniaxial dielectric anisotropy ensuing the birefringence of −0.036 and −0.066 which make it suitable for second harmonic generation. The second order susceptibility View the MathML source|χijk(2)(ω)| and microscopic first hyperpolarizability βijk (ω ) were calculated. The calculated View the MathML source|χ123(2)(ω)| and View the MathML source|χ312(2)(ω)| static values for the dominant components found to be 18.36 pm/V and 22.23 pm/V for CdGa₂S₄ and CdGa₂Se₄. Both values shifted to be 60.12 pm/V and 108.86 pm/V at λ = 1064 nm. The calculated values of β123(ω) is 6.47 × 10−³º esu at static limit and 12.42 × 10−³º esu at λ = 1064 nm for CdGa₂S₄, whereas it is 8.82 × 10−³º esu at static limit and 20.51 × 10−³º esu at λ = 1064 nm for CdGa₂Se₄. The evaluation of second order susceptibilities and first hyperpolarizabilties suggest that CdGa₂X₄ possess huge second harmonic generation. 2014-03-14T03:55:19Z 2014-03-14T03:55:19Z 2014 Article Journal of Alloys and Compounds, vol.595, 2014, pages 125–130 0925-8388 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32746 http://www.sciencedirect.com/science/article/pii/S0925838814000280 http://dx.doi.org/10.1016/j.jallcom.2013.12.267 en Elsevier |
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Defect chalcopyrites Birefringence Nonlinear optical susceptibilities |
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Defect chalcopyrites Birefringence Nonlinear optical susceptibilities Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
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Link to publisher's homepage at http://www.elsevier.com |
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sayaz_usb@yahoo.com |
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sayaz_usb@yahoo.com Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan |
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Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan |
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Ali Hussain, Reshak, Prof. Dr. |
| title |
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
| title_short |
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
| title_full |
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
| title_fullStr |
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
| title_full_unstemmed |
Dispersion of the second harmonic generation from CdGa₂X₄ (X = S, Se) defect chalcopyrite: DFT calculations |
| title_sort |
dispersion of the second harmonic generation from cdga₂x₄ (x = s, se) defect chalcopyrite: dft calculations |
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Elsevier |
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2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/32746 |
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