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• W2618291046 abstract "Abstract We studied the structural, elastic, electronic and optical properties of the orthorhombic NaMgH 3 , NaMgH 2 F, NaMgHF 2 and NaMgF 3 compounds. By means of the self-consistent CASTEP code, pseudopotentials, density functional theory in the LDA and GGA approximations, basic physical properties, such as lattice constant, shear modulus, elastic constants ( C ij ) and optical constants are computed. This study includes elastic parameters of mono and poly-crystalline aggregates. Derived elastic constants, such as bulk, Young's and Shear modulus, Poisson coefficient, Debye temperature and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt–Reuss–Hill theory. The calculations show that the orthorhombic Pnma structures are mechanically and dynamically stable in the pressure range (0–20 GPa). The calculated density of states shows that the orthorhombic compounds are insulators." @default.
• W2618291046 created "2017-06-05" @default.
• W2618291046 creator A5001214567 @default.
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• W2618291046 date "2017-08-01" @default.
• W2618291046 modified "2023-09-27" @default.
• W2618291046 title "Ab initio study of the structural stability, elastic, electronic and optical properties of NaMgHiFj [(i, j) = (3, 0), (2, 1), (1, 2), (0, 3)] compounds" @default.
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• W2618291046 doi "https://doi.org/10.1016/j.ssc.2017.05.018" @default.
• W2618291046 hasPublicationYear "2017" @default.
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