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Title: Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linear optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.
Authors:
 [1] ;  [1] ;  [2] ;  [3]
  1. Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India)
  2. (India)
  3. Department of Physics, Barkatullah University, Bhopal-462026 (India)
Publication Date:
OSTI Identifier:
22490438
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DIAGRAMS; DIELECTRIC MATERIALS; ELASTICITY; ELECTRONIC STRUCTURE; GROUND STATES; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; NEODYMIUM; OPTICAL PROPERTIES; PERMITTIVITY; PRASEODYMIUM; TIN