Probing the physical properties for prospective high energy applications of QMnF<sub>3</sub> (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory
Fareesa Tasneem Tahir, Mudasser Husain, Nourreddine Sfina, Ahmed Azzouz‐Rached, Majid Khan, Nasir Rahman
Abstract
and the potential of these materials of interest for applications in optoelectronic gadgets including light-emitting diodes is attributed to their absorption in the ultraviolet-visible zone. We believe that this work may provide comprehensive insight, encouraging further exploration of experimental studies.
Topics & Concepts
Density functional theoryBulk modulusMaterials scienceWIEN2kBand gapShear modulusAnisotropyDensity of statesDirect and indirect band gapsThermodynamicsElectronic band structureChemistryComputational chemistryCondensed matter physicsComposite materialLocal-density approximationOpticsOptoelectronicsPhysicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity