Original Paper

The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X = La, Ce, Eu, and Y = S, Se, and Te): An ab initio study

  1. Z. Charifi1,*,
  2. H. Baaziz1,*,
  3. Y. Saeed2,
  4. Ali Hussain Reshak2,3,
  5. F. Soltani4

Article first published online: 17 AUG 2011

DOI: 10.1002/pssb.201147216

Issue

physica status solidi (b)

physica status solidi (b)

Volume 249, Issue 1, pages 18–28, January 2012

Additional Information

How to Cite

Charifi, Z., Baaziz, H., Saeed, Y., Reshak, A. H. and Soltani, F. (2012), The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X = La, Ce, Eu, and Y = S, Se, and Te): An ab initio study. Phys. Status Solidi B, 249: 18–28. doi: 10.1002/pssb.201147216

Author Information

  1. 1

    Physics Department, Faculty of Science, University of M'sila, 28000 M'sila, Algeria

  2. 2

    School of Complex Systems, FFWP-South Bohemia University, Nove Hrady 37333, Czech Republic

  3. 3

    School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia

  4. 4

    Physics Department, Faculty of Science, University of Batna, 05000 Batna, Algeria

*Phone: ++21335551836, Fax: +21335551836

Publication History

  1. Issue published online: 12 DEC 2011
  2. Article first published online: 17 AUG 2011
  3. Manuscript Accepted: 25 JUL 2011
  4. Manuscript Revised: 23 JUL 2011
  5. Manuscript Received: 19 APR 2011

Funded by

  • Agency of the University of South Bohemia. Grant Number: 152/2010/Z

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Keywords:

  • density functional theory;
  • elastic constants;
  • FP-LAPW;
  • phase transition;
  • structural properties

Abstract

The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X = La, Ce, Eu, and Y = S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C11, C12, and C44) at zero and high pressure, bulk modulus B, and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E, Poisson's ratio (ν), Lame's coefficients (µ, λ)] of the polycrystalline XY (X = La, Ce, Eu, and Y = S, Se, and Te) compounds (in the framework of the Voigt–Reuss–Hill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare-earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity.

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