A theoretical study on structural, electronic and elastic properties of B2-type binary Scandium compounds ScZn is performed using full-potential linearized augmented plane wave (FP-LAPW) method. In this approach the generalized gradient approximation is used for exchange-correlation
(XC) potential. The Exchange Correlation is described in the three PBE-GGA, WC-GGA and PBEsol-GGA approximations. We have calculated the ground state properties such as lattice constant (a
0 = 3.355 Å, 3.3052 Å and 3.3030 Å), bulk modulus (B = 75.80
GPa, 80.32 GPa and 80.94 GPa) and pressure derivative of bulk modulus (B′ = 4.21, 3.43 and 3.62) for ScZn using PBE-GGA, WC-GGA and PBEsol-GGA respectively. Our calculated lattice constants are in good agreement with the experimental data available. The second order elastic constants
(C11 = 112.94 GPa, C12 = 57.46 GPa and C44 = 70.66 GPa) for ScZn have been calculated at ambient condition. The electronic band structure (BS) and density of states (DOS) of this compound, shows the metallic nature. The calculated density of states at the Fermi
level is found to be 1.98 states/eV for ScZn. In addition Poisson’s ratio (σ), Young’s Modulus (E), Shear modulus (GH
) and the ratio of anisotropy factor (a) are also reported. The brittleness of this compound is further analyzed by
calculating the ratio of B/GH
and Cauchy pressure (C12 – C44).
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First Principles Calculation
Document Type: Research Article
Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal 462016, India
Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal 462002, India
Department of Physics, Barkatullah University, Bhopal 462026, India
Publication date: November 1, 2016
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