Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation
Asghar Hussain, Ijaz Hussain, Muhammad Khuram Shahzad, Ghulam Abbas Ashraf, Naoufel Ben Hamadi, Kenja Ruzimov, Yedluri Anil Kumar, Yusufbay Yusupov, Vineet Tirth, Mostafa A.H. Abdelmohimen
Topics & Concepts
CASTEPChemistryPerovskite (structure)Density functional theoryHalideSemiconductorBand gapThermal stabilityChemical stabilityAbsorption (acoustics)Ab initioDopingPhononPhysical chemistryDispersion (optics)Ab initio quantum chemistry methodsAbsorption spectroscopyChemical physicsAlkali metalDirect and indirect band gapsStandard enthalpy of formationIonOptoelectronicsComputational chemistryElectronic structureInfraredHalogenInfrared spectroscopyMolecular solidInorganic chemistryBismuthMolecular physicsElectronic band structureMetal halidesPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity