Structural, mechanical, electronic, optical and thermodynamic features of lead free oxide perovskites AMnO3 (A=Ca, Sr, Ba): DFT simulation based comparative study
Md. Atikur Rahman, Wakil Hasan, Md. Zahid Hasan, Ahmad Irfan, Sarah Chaba Mouna, Rukaia Khatun, Md. Abdur Razzaque Sarker, Md. Zahidur Rahaman, Mahmudur Rahman
Topics & Concepts
CASTEPMaterials sciencePerovskite (structure)Density functional theoryBand gapDebye modelElectronic structureIonic bondingDirect and indirect band gapsPopulationCondensed matter physicsCrystallographyComputational chemistryChemistryIonDemographySociologyOrganic chemistryPhysicsOptoelectronicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity