Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites

Three fluoroperovskites with the general formula XCaF3 (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the ambient and elevated hydrostatic pressure. Variation of all these properties with pressure was analyzed; it was shown that the structural and elastic constants change linearly with...