First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications
I. Zeba, Muhammad Ramzan, Riaz Ahmad, M. Shakil, Muhammad Rizwan, Muhammad Rafique, Muhammad Sarfraz, Muhammad Ajmal, S.S.A. Gillani
Topics & Concepts
CASTEPBand gapDensity functional theoryDopingTetragonal crystal systemMaterials scienceHybrid functionalDirect and indirect band gapsLocal-density approximationElectronic band structureCondensed matter physicsPhase (matter)ChemistryMolecular physicsOptoelectronicsComputational chemistryPhysicsOrganic chemistryPerovskite Materials and ApplicationsMultiferroics and related materialsFerroelectric and Piezoelectric Materials