Abstract
In the present work, we have investigated the structural, electronic and elastic properties of CaX (X=S, Se) compounds using first principles calculations based on density functional theory. The lattice parameters were calculated by minimizing the total energy of the crystal structures. The obtained equilibrium lattice constant for CaX compounds agree well with the experimental results. The computed electronic band structure calculations suggest that the CaX compounds are direct band gap semiconductors at 0 GPa, and are in agreement with the available experimental data. CaS and CaSe compounds undergo a structural phase transition from NaCl-type to CsCl-type structure at 40 and 37 GPa, respectively. The calculated elastic constants under high pressure shows the mechanical stability of CaS under the studied pressure range.
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