Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications
Saeed Ullah, Munawar Abbas, Saad Tariq, Khalid Mujasam Batoo, Nasir Rahman, Uzma Gul, Mudasser Husain, Sajjad Hussain, Mohamed Musa Saad Hasb Elkhalig, Muhammad Usman Ghani
Topics & Concepts
Materials scienceDensity functional theoryIonic bondingAnisotropyWIEN2kDuctility (Earth science)Band gapAbsorbanceEnthalpyBendingOptoelectronicsThermodynamicsComputational chemistryComposite materialIonOpticsLocal-density approximationPhysicsChemistryQuantum mechanicsCreepPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesAdvanced Thermoelectric Materials and Devices