First-principles calculations to investigate structural, electronic, magnetic, optical, mechanical and thermoelectric properties of rare-earth aluminate perovskite XAlO3 (X = Ce, Nd, Gd) compounds
B. O. Alsobhi
Topics & Concepts
WIEN2kThermoelectric effectFerromagnetismDensity functional theoryMaterials sciencePerovskite (structure)Band gapCondensed matter physicsElectronic band structureLattice constantMagnetic momentElectronic structureCrystallographyChemistryThermodynamicsComputational chemistryLocal-density approximationDiffractionOptoelectronicsPhysicsOpticsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic ConductivityPerovskite Materials and Applications