First-principles calculations to explore the metallic behavior of semiconducting lead-free halide perovskites RbSnX3 (X = Cl, Br) under pressure
Mohammad Abdur Rashid, Md Saiduzzaman, Arpon Biswas, Khandaker Monower Hossain
Topics & Concepts
Band gapHydrostatic pressureDirect and indirect band gapsSemiconductorHalideIonic bondingAmbient pressureMaterials scienceAb initio quantum chemistry methodsDensity functional theoryAb initioChemistryCondensed matter physicsComputational chemistryInorganic chemistryThermodynamicsIonOptoelectronicsMoleculeOrganic chemistryPhysicsPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityHeusler alloys: electronic and magnetic properties