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Ab-Initio Study of Structural, Electronic and Elastic Properties of PrPd3 Intermetallic Compound

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A theoretical study of structural, electronic and elastic properties of PrPd3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within LSDA for the exchange correlation potential. The ground state properties for PrPd3 have been carried out using the Wien2k code based on the full potential linearized augmented plane wave (FP-LAPW) method. The total energies are calculated for these compounds for different volumes around the equilibrium cell volume V 0. The calculated total energies are fitted to the Birch-Murnagan equation of state to determine the ground state properties like lattice constant (a 0), bulk modulus (B) and its pressure derivative (B′) at minimum equilibrium volume V 0. The calculated value of B is found to be 149.4 (GPa) for PrPd3. The value of pressure derivative of bulk modulus (B′) is found to be 4.04 (GPa). It is seen that our calculated values of a 0 are in good agreement with the experimental results and other theoretical work. We have calculated the values of elastic constants are C11 = 269.27, C12 = 91.63, C44 = 109.72. In the absence of any available measured data in the literature, these elastic constants could not be compared. It can be noted that our calculated elastic constants satisfy the stability criterions: C11 – C12 > 0, C44 > 0, C11 + 2C12 > 0, C12 < B < C11, which clearly indicate the stability of these compounds in AuCu3 structure. From Band structure, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy’s pressure (C11 – C12).
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Keywords: Density Functional Theory; Intermetallic Compounds; Pugh’s Criteria

Document Type: Research Article

Affiliations: 1: Department of Physics, Sarojini Naidu P.G Girls College, Bhopal 462002, India 2: Department of Physics, Barkatullah University, Bhopal 462026, India

Publication date: November 1, 2016

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