Structural stabilities, mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) from first-principles study
Abstract:In this study, first-principles calculations have been used to study the mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) in the triclinic phase. The structural stabilities of perovskite were investigated through Goldschmidt’s tolerance factor (t) and phonon dispersion. It was indicated that all of the investigated materials construct stable perovskite structures. The mechanical properties of chalcogenide perovskites ABS3 were systematically invest… Show more
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