First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X = Li, Na)
Aiman Jehan, Mudasser Husain, Nourreddine Sfina, Saima Naz Khan, Nasir Rahman, Vineet Tirth, Rajwali Khan, Mohammad Sohail, Ahmed Azzouz‐Rached, Aurangzeb Khan
Topics & Concepts
WIEN2kMaterials scienceDensity functional theoryCASTEPElectronic structureBand gapDirect and indirect band gapsDensity of statesElectronic band structureGround stateAnisotropyBrittlenessIsotropyBulk modulusCondensed matter physicsComputational chemistryLocal-density approximationOpticsAtomic physicsComposite materialChemistryPhysicsOptoelectronicsHeusler alloys: electronic and magnetic propertiesChalcogenide Semiconductor Thin FilmsPerovskite Materials and Applications