Exploring the role of anion (S) doping in CaZrO3: A first-principles approach to its physical properties
Łukasz Szeleszczuk, Katarzyna Mądra-Gackowska, Karolina Szewczyk‐Golec, Marcin Gackowski
Topics & Concepts
Materials scienceDensity functional theoryBand gapDopingDirect and indirect band gapsElectronic band structureDebye modelIonChemical physicsLattice constantCondensed matter physicsThermal conductivityTetragonal crystal systemDebyeThermoelectric effectDielectricAbsorption (acoustics)PhotoconductivityMolecular physicsSemiconductorAbsorption spectroscopyOptoelectronicsPerovskite (structure)Bulk modulusConductivitySupercellDensity of statesOptical conductivityCrystallographic defectThermal stabilityElectronic and Structural Properties of OxidesMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics