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Title: Study of structural, electronic and elastic properties of RPd{sub 3} (R = Lu and Sc) compounds

The structural, electronic and elastic properties of nonmagnetic RPd{sub 3} (R = Lu and Sc) compounds, which crystallize in AuCu{sub 3}-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-GGA and WC-GGA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. We first time predict the elastic constants for these compounds using different approximations of GGA. These RPd{sup 3} compounds are found to be ductile in nature in accordance with Pugh’s criteria. The computed electronic band structures and density of states show metallic character of these compounds.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India)
  2. Department of Physics, Barkatullah University, Bhopal-462026 (India)
Publication Date:
OSTI Identifier:
22269258
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; CORRELATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; ELASTICITY; GROUND STATES; LATTICE PARAMETERS; SCANDIUM COMPOUNDS; TUNGSTEN CARBIDES; WAVE PROPAGATION