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- W3156367714 abstract "Abstract To estimate the structural, electronic, elastic and dynamic properties of ZrInAu and ZrSnPt compounds, the density functional theory within the general gradient approximation was used. The computed lattice parameters, bulk modulus and the derivation of bulk modulus with respect to pressure were displayed and compared with the theoretical result. The indirect band gap for ZrInAu was found to be 0.48 eV, and for ZrSnPt the indirect band gap was found as 1.01 eV. Elastic stiffness constants, bulk, shear and Young’s module, Poisson’s coefficients and Zener anisotropy factor are calculated. Elastic properties showed that the ZrSnPt compound is more durable than the ZrInAu compound. Phonon distribution curves and density of states were investigated using a density functional perturbation theory. Both ZrInAu and ZrSnPt compounds were demonstrated to be dynamically stable. The results of this study were obtained for the first time in the literature. These results will make an important contribution to the literature." @default.
- W3156367714 created "2021-04-26" @default.
- W3156367714 creator A5017142338 @default.
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- W3156367714 date "2021-04-12" @default.
- W3156367714 modified "2023-10-18" @default.
- W3156367714 title "A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt" @default.
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- W3156367714 doi "https://doi.org/10.1515/zna-2021-0014" @default.
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