Probing the physical properties of M<sub>2</sub>LiCeF<sub>6</sub> (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework
Nasir Rahman, Abdur Rauf, Mudasser Husain, Nourreddine Sfina, Vineet Tirth, Mohammad Sohail, Rajwali Khan, Ahmed Azzouz‐Rached, G. Murtaza, Abid Ali Khan, Shaukat Ali Khattak, Aurangzeb Khan
Abstract
Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M 2 LiCeF 6 (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework.
Topics & Concepts
Perovskite (structure)Materials scienceFigure of meritBand gapAb initioDensity functional theoryThermoelectric effectSemiconductorElectronic band structureDirect and indirect band gapsAnisotropyOptoelectronicsCondensed matter physicsComputational chemistryChemistryCrystallographyThermodynamicsOpticsPhysicsOrganic chemistryPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic properties2D Materials and Applications