Effect of anomalous behavior of Be-doping on structural stability, bandgap and optical properties in comparison with Mg-doped BaZrO3 perovskite: insights from DFT calculations
I. Zeba, Raheela Jabeen, Riaz Ahmad, M. Shakil, Muhammad Rafique, Muhammad Rizwan, Naila Bashir, S.S.A. Gillani
Topics & Concepts
CASTEPMaterials scienceBand gapDensity functional theoryDopingCondensed matter physicsDirect and indirect band gapsElectronic band structureComputational chemistryChemistryOptoelectronicsPhysicsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic ConductivityFerroelectric and Piezoelectric Materials