First-principles calculations to investigate ultra-wide bandgap semiconductor behavior of NaMgF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties
Jalil Ur Rehman, Muhammad Usman, Muhammad Bilal Tahir, Abid Hussain, Muhammad Awais Rehman, Muhammad Sagir, Hussein Alrobei, Sami Ullah, Mohammed A. Assiri
Topics & Concepts
CASTEPRefractive indexMaterials scienceBand gapDensity functional theorySemiconductorDirect and indirect band gapsHydrostatic pressureCondensed matter physicsOptical conductivityAbsorption (acoustics)OpticsDielectricElectronic band structureOptoelectronicsComputational chemistryChemistryPhysicsThermodynamicsComposite materialHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsThermal Expansion and Ionic Conductivity