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formerly Central European Journal of Physics


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Structural and elastic properties of barium chalcogenides (BaX, X=O, Se, Te) under high pressure

1Department of Physics Barkatullah University, Bhopal, 462026, India

2Centre for Basic Sciences M. P. Bhoj (open) University, Bhopal, 462016, India

© 2008 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. (CC BY-NC-ND 3.0)

Citation Information: Open Physics. Volume 6, Issue 2, Pages 223–229, ISSN (Online) 2391-5471, DOI: 10.2478/s11534-008-0011-7, March 2008

Publication History

Published Online:
2008-03-26

Abstract

In the present paper we have investigated the high-pressure, structural phase transition of Barium chalcogenides (BaO, BaSe and BaTe) using a three-body interaction potential (MTBIP) approach, modified by incorporating covalency effects. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses obtained from TBIP show a reasonably good agreement with experimental data. Here, the transition pressure, NaCl-CsCl structure increases with decreasing cation-to-anion radii ratio. In addition, the elastic constants and their combinations with pressure are also reported. It is found that TBP incorporating a covalency effect may predict the phase transition pressure, the elastic constants and the pressure derivatives of other chalcogenides as well.

PACS: 62.20.de; 62.20.dq; 62.50.-p

Keywords: structural phase transition; Gibbs free energy; volume collapse; phase transition pressure; three-body interaction

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