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

✍ Scribed by Bhardwaj, Purvee ;Singh, Sadhna ;Gaur, Neeraj

• Book ID: 111488911
• Publisher: Walter de Gruyter GmbH
• Year: 2008
• Tongue: English
• Weight: 522 KB
• Volume: 6
• Category: Article
• ISSN: 2391-5471
• DOI: 10.2478/s11534-008-0011-7

✦ Synopsis

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.