Structural and elastic properties of barium chalcogenides (BaX,X=O,Se, Te) under high pressure |
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Authors: | Purvee Bhardwaj Sadhna Singh Neeraj Kumar Gaur |
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Institution: | (1) Department of Physics Barkatullah University, Bhopal, 462026, India;(2) Centre for Basic Sciences M. P. Bhoj (open) University, Bhopal, 462016, India |
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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.
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Keywords: | structural phase transition Gibbs free energy volume collapse phase transition pressure three-body interaction |
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