A<sub>2</sub>AgCrCl<sub>6</sub> (A = Li, Na, K, Rb, Cs) halide double perovskites: a transition metal-based semiconducting material series with appreciable optical characteristics
Pradeep R. VaradwajDepartment of Chemical System Engineering
2020en
ABI
Abstract
The theoretical examination of the geometric, energetic, phonon and optoelectronic properties of cubic and hexagonal A<sub>2</sub>AgCrCl<sub>6</sub> (A = Cs, Rb, K, Na, Li) using meta-GGA SCAN-<italic>rVV</italic>10 has led us to identify cubic Cs<sub>2</sub>AgCrCl<sub>6</sub> and Rb<sub>2</sub>AgCrCl<sub>6</sub> as two dynamically stable double perovskites, with impressive optical features.
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