Modeling structural, elastic, electronic and optical properties of ternary cubic barium based fluoroperovskites MBaF3 (M = Ga and In) compounds based on DFT
Jaffer Saddique, Mudasser Husain, Nasir Rahman, Rajwali Khan, Syed Zulfiqar, Anwar Iqbal, Mohammad Sohail, Shaukat Ali Khattak, Saima Naz Khan, Abid Ali Khan, A.H. Reshak, Aurangzeb Khan
Topics & Concepts
Materials scienceDensity functional theoryBand gapCASTEPDirect and indirect band gapsTernary operationElectronic band structureAb initioWIEN2kElectronic structureDebye modelPerovskite (structure)Bulk modulusCondensed matter physicsComputational chemistryLocal-density approximationCrystallographyOptoelectronicsComposite materialChemistryOrganic chemistryPhysicsProgramming languageComputer scienceHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity