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Abstract
A theoretical study of the structural, electronic, optical and lattice dynamical properties ofSrCl2 in the cubic fluorite structure has been performed using first-principles calculations. Thecalculated ground state and elastic properties are in good agreement with the experiments.The calculated band gap is underestimated within the generalized gradient approximationfor the exchange and correlation functional. GW calculations have been performed in orderto improve the band gap and good agreement with the experiment is obtained. The phonondispersion relations are discussed in detail in addition to the ground state and elasticproperties. Also, the optical properties are computed with DFT corrected by the GWapproximation.
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