First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
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2014
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my.unimap-309472014-06-11T11:00:04Z First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds Ouahrani, Tarik Rabah, Khenata, Prof. Dr. Lasri, Boumediene Ali Hussain, Reshak, Prof. Dr. Bouhemadou, Abdelmadjid tarik_ouahrani@yahoo.fr maalidph@yahoo.co.uk Defect chalcopyrite DFT calculations Nonlinear optical properties Quantum theory of atoms in molecules Link to publisher's homepage at http://www.elsevier.com/ The chemical bonding of the ZnAl 2Se 4, CdAl 2Se 4 and HgAl 2Se 4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to correct the DFT-underestimation of energy gap, and as a consequence the linear and nonlinear optical properties are significantly enhanced. The second harmonic generation (SHG) displays certain dependence with the ionicity degree decrease through the dependency of the SHG on the band gap. The occurrence of the AIM saddle point is characterized and some clarifying features in relationship with the density topology are exposed, which enable to understand the relation with the second harmonic generation effect. 2014-01-02T08:07:13Z 2014-01-02T08:07:13Z 2012-09 Article Physica B: Condensed Matter, vol. 407(18), 2012, pages 3760-3766 0921-4526 http://www.sciencedirect.com/science/article/pii/S092145261200590X http://hdl.handle.net/123456789/30947 en Elsevier B.V. |
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Defect chalcopyrite DFT calculations Nonlinear optical properties Quantum theory of atoms in molecules |
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Defect chalcopyrite DFT calculations Nonlinear optical properties Quantum theory of atoms in molecules Ouahrani, Tarik Rabah, Khenata, Prof. Dr. Lasri, Boumediene Ali Hussain, Reshak, Prof. Dr. Bouhemadou, Abdelmadjid First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
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Link to publisher's homepage at http://www.elsevier.com/ |
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tarik_ouahrani@yahoo.fr |
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tarik_ouahrani@yahoo.fr Ouahrani, Tarik Rabah, Khenata, Prof. Dr. Lasri, Boumediene Ali Hussain, Reshak, Prof. Dr. Bouhemadou, Abdelmadjid |
| format |
Article |
| author |
Ouahrani, Tarik Rabah, Khenata, Prof. Dr. Lasri, Boumediene Ali Hussain, Reshak, Prof. Dr. Bouhemadou, Abdelmadjid |
| author_sort |
Ouahrani, Tarik |
| title |
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
| title_short |
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
| title_full |
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
| title_fullStr |
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
| title_full_unstemmed |
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds |
| title_sort |
first and second harmonic generation of the xal 2se 4 (x=zn,cd,hg) defect chalcopyrite compounds |
| publisher |
Elsevier B.V. |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/30947 |
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1643796420758601728 |
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13.214268 |