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Title: Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd)

Abstract

In this paper, the structural, elastic, and electronic properties of RIn₃ and RSn₃ (R = Sm, Eu, Gd) compounds have been investigated using the full potential linearized augmented plane wave plus local orbital method within the density functional theory. The structural properties are investigated using the LDA, GGA, and the band correlated LDA+U and GGA+U schemes. The lattice parameters are in good agreement with the available experimental results and the divalent state of Eu is also verified. The spin-orbit coupling is included in order to predict the correct electronic properties and splitting of 4f states of the rare earth elements is also incorporated. We calculated Bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Kleinman parameters, Poisson's ratio, Lame's co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds.

Authors:
;  [1];  [2];  [3]
  1. Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan)
  2. (Pakistan)
  3. Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744 (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22305957
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; COMPUTERIZED SIMULATION; CRYSTAL STRUCTURE; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRICAL PROPERTIES; EUROPIUM COMPOUNDS; GADOLINIUM COMPOUNDS; INDIUM COMPOUNDS; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; L-S COUPLING; RARE EARTHS; SAMARIUM COMPOUNDS; SOUND WAVES; TIN COMPOUNDS; WAVE PROPAGATION; YOUNG MODULUS

Citation Formats

Shafiq, M., Ahmad, Iftikhar, E-mail: ahma5532@gmail.com, E-mail: dr.iftikhar@uom.edu.pk, Department of Physics, University of Malakand, Chakdara, and Jalali Asadabadi, S. Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd). United States: N. p., 2014. Web. doi:10.1063/1.4894833.
Shafiq, M., Ahmad, Iftikhar, E-mail: ahma5532@gmail.com, E-mail: dr.iftikhar@uom.edu.pk, Department of Physics, University of Malakand, Chakdara, & Jalali Asadabadi, S. Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd). United States. doi:10.1063/1.4894833.
Shafiq, M., Ahmad, Iftikhar, E-mail: ahma5532@gmail.com, E-mail: dr.iftikhar@uom.edu.pk, Department of Physics, University of Malakand, Chakdara, and Jalali Asadabadi, S. Sun . "Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd)". United States. doi:10.1063/1.4894833.
@article{osti_22305957,
title = {Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd)},
author = {Shafiq, M. and Ahmad, Iftikhar, E-mail: ahma5532@gmail.com, E-mail: dr.iftikhar@uom.edu.pk and Department of Physics, University of Malakand, Chakdara and Jalali Asadabadi, S.},
abstractNote = {In this paper, the structural, elastic, and electronic properties of RIn₃ and RSn₃ (R = Sm, Eu, Gd) compounds have been investigated using the full potential linearized augmented plane wave plus local orbital method within the density functional theory. The structural properties are investigated using the LDA, GGA, and the band correlated LDA+U and GGA+U schemes. The lattice parameters are in good agreement with the available experimental results and the divalent state of Eu is also verified. The spin-orbit coupling is included in order to predict the correct electronic properties and splitting of 4f states of the rare earth elements is also incorporated. We calculated Bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Kleinman parameters, Poisson's ratio, Lame's co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds.},
doi = {10.1063/1.4894833},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 10,
volume = 116,
place = {United States},
year = {2014},
month = {9}
}