Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
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2014
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my.unimap-356582014-06-18T01:23:45Z Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan maalidph@yahoo.co.uk sayaz_usb@yahoo.com Electronic structure Optical properties Semiconductors Link to publisher's homepage at http://www.elsevier.com/ A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified Becke-Johnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa2X4 (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa 2X4 (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa2X4 (X = S, Se). 2014-06-18T01:23:45Z 2014-06-18T01:23:45Z 2013 Article Materials Research Bulletin, vol.48(11), 2013, pages 4555-4564 0025-5408 http://www.sciencedirect.com/science/article/pii/S0025540813006442 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35658 10.1016/j.materresbull.2013.07.056 en Elsevier Limited |
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Electronic structure Optical properties Semiconductors |
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Electronic structure Optical properties Semiconductors Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
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Link to publisher's homepage at http://www.elsevier.com/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Saleem Ayaz, Khan |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
| title_short |
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
| title_full |
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
| title_fullStr |
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
| title_full_unstemmed |
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study |
| title_sort |
density of electronic states and dispersion of optical functions of defect chalcopyrite cdga2x4 (x = s, se): dft study |
| publisher |
Elsevier Limited |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/35658 |
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