Theoretical prediction of the fundamental properties for the ternary Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6}
- Laboratory of materials and microelectronis systems (LMSE), University of Bachir Ibrahimi, Bordj-Bou-Arreridj 34000 (Algeria)
- Department of Physics, Faculty of Science, King Khalid University, Abha, PO Box 9004 (Saudi Arabia)
- Laboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif, Setif 19000 (Algeria)
- Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif, 19000 Setif (Algeria)
- Yuzuncu Yil University, Faculty of Education, Department of Physics, Van 65080 (Turkey)
- Department of Physics, Faculty of Arts and Sciences, Dumlupinar University, Kutahya (Turkey)
Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6} are good candidate for hydrogen storage. The structural, elastic, electronic and optical properties of Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6} compounds have been investigated using pseudo-potential plane-wave method based on the density functional theory. Computed lattice constant and H atom positional parameter at equilibrium agree well with the available experimental data. A quadratic pressure dependence of the elastic stiffness is found. A set of isotropic elastic parameters and related properties, namely bulk and shear moduli, Young's modulus, Poisson's ratio, average sound velocity and Debye temperature are numerically estimated in the framework of the Voigt-Reuss-Hill approximation for Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6} polycrystalline aggregate. The analyses of the band structure indicates that Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6} are indirect gap semiconductors. The static dielectric constant and static refractive index are inversely proportional to the fundamental gap. Highlights: Black-Right-Pointing-Pointer We predict elastic moduli, energy gaps and optical parameters. Black-Right-Pointing-Pointer Electron effective mass is anisotropic. Black-Right-Pointing-Pointer Li{sub 2}PtH{sub 6} and Na{sub 2}PtH{sub 6} are indirect gap semiconductors. Black-Right-Pointing-Pointer The contribution to the optical spectra from main transitions are predicted.
- OSTI ID:
- 22149974
- Journal Information:
- Journal of Solid State Chemistry, Vol. 196; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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