Structure and Lattice Dynamics of Calcium Chalcogenides under High Pressure

We have investigated the structural and lattice dynamics of alkaline-earth chalcogenides namely CaX (X = S, Se Te) compounds under high pressure up to 50 GPa using plane wave pseudo potential approach based on density functional theory. It is found that CaS, CaSe and CaTe compounds undergo first ord...

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Bibliographic Details
Main Authors: Rakesh Roshan, S.C., Kunduru, Lavanya, Yedukondalu, N., Sainath, M.
Format: Conference Proceeding
Language:English
Subjects:
Density Fumctional Theory
Phonon dispersion
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Summary:We have investigated the structural and lattice dynamics of alkaline-earth chalcogenides namely CaX (X = S, Se Te) compounds under high pressure up to 50 GPa using plane wave pseudo potential approach based on density functional theory. It is found that CaS, CaSe and CaTe compounds undergo first order structural phase transitions from NaCl-type (B1) to CsCl-type (B2) phase at 34.9, 31.8 and 24.2 GPa respectively and the obtained transitions pressures are consistent with the experimental results. We have also calculated the phonon dispersions of these three compounds in B1 phase and are found to be dynamically stable even after the phase transition pressure to maximum pressure of the present study (50 GPa) for CaS, CaSe whereas CaTe is stable up to 30 GPa
ISSN:2214-7853
2214-7853
DOI:10.1016/j.matpr.2018.06.235