Cubic to pseudo-cubic tetragonal phase transformation with lithium and beryllium doping in CaTiO3 and its impact on electronic and optical properties: a DFT approach
I. Zeba, Naila Bashir, Riaz Ahmad, M. Shakil, Muhammad Rizwan, Muhammad Rafique, Farzana Rashid, S.S.A. Gillani
Topics & Concepts
Materials scienceBand gapTetragonal crystal systemDopingDirect and indirect band gapsCASTEPElectronic band structureCondensed matter physicsElectronic structureDensity functional theoryCrystallographyCrystal structureComputational chemistryOptoelectronicsChemistryPhysicsFerroelectric and Piezoelectric MaterialsElectronic and Structural Properties of OxidesMicrowave Dielectric Ceramics Synthesis