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. Varadwaj
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.
Topics & Concepts
HalideTransition metalCrystallographyMaterials scienceHexagonal crystal systemMetalChemistryInorganic chemistryCatalysisBiochemistryMetallurgyPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityInorganic Chemistry and Materials