Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications
Aiman Jehan, Mudasser Husain, Nasir Rahman, Vineet Tirth, Nourreddine Sfina, Muawya Elhadi, Saima Ahmad Shah, Ahmed Azzouz‐Rached, Muhammad Uzair, Aurangzeb Khan, Saima Naz Khan
Topics & Concepts
WIEN2kMaterials scienceDensity functional theoryBand gapLattice constantElectronic structureElectronic band structurePerovskite (structure)OptoelectronicsCrystal structureDirect and indirect band gapsCondensed matter physicsDiffractionCrystallographyOpticsComputational chemistryLocal-density approximationChemistryPhysicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsInorganic Chemistry and Materials