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First-principles investigations on structural and elastic properties of CaX (X=S, Se and Te) under high pressure

An investigation on structural and elastic properties of CaX (X=S, Se and Te) under high pressure is conducted using first-principles calculations based on density functional theory with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type to the CsCl-type structure. The calculated structural and elastic parameters of CaX (X=S, Se and Te) agree well with the available experimental results and the previous theoretical data.