| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study |
| Hamza El-Kouch1, Larbi El Farh1**, Jamal Sayah1, Allal Challioui2 |
1Laboratoire de mécanique & énergétique, Département de Physique, Faculté des Sciences, Université Mohammed Premier, Oujda, Maroc
2Laboratoire de chimie organique macromoléculaire et produits naturels, Equipe: Photochimie et Chimie Macromoléculaire, Faculté des Sciences, Université Mohammed Premier, Oujda, Maroc
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| Cite this article: |
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Hamza El-Kouch, Larbi El Farh, Jamal Sayah et al 2015 Chin. Phys. Lett. 32 096102 |
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Abstract The electronic and optical properties of TiS2 are studied by using an ab-initio calculation within the frame of density functional theory. A linearized and augmented plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant (ε(ω)=ε1 (ω)+iε2 (ω)), refractive index n(ω), optical reflectivity R(ω), for E//x and E//z are performed for the energy range of 0–14 eV.
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Received: 02 June 2015
Published: 02 October 2015
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| PACS: |
61.66.-f
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(Structure of specific crystalline solids)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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