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Theoretical Investigation on Structural, Electronic and Elastic Properties of ScZn Intermetallic Compound: A FP-LAPW Study

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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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Keywords: Ab-Initio Calculation; Elastic Constants; Electronic Properties; First Principles Calculation

Document Type: Research Article

Affiliations: 1: Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal 462016, India 2: Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal 462002, India 3: Department of Physics, Barkatullah University, Bhopal 462026, India

Publication date: November 1, 2016

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