First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)
Muhammad Saeed, Izaz Ul Haq, Awais Siddique Saleemi, Shafiq Ur Rehman, Bakhtiar Ul Haq, Aijaz Rasool Chaudhry, Imad Khan
Topics & Concepts
Thermoelectric effectPerovskite (structure)Seebeck coefficientBand gapDensity functional theoryHalideIonic bondingDirect and indirect band gapsSemiconductorMaterials scienceCrystal structureElectronic band structureCovalent bondElectronic structureCrystal (programming language)CrystallographyGround stateChemistryCondensed matter physicsComputational chemistryInorganic chemistryOptoelectronicsThermodynamicsIonAtomic physicsPhysicsOrganic chemistryComputer scienceProgramming languagePerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesChalcogenide Semiconductor Thin Films