First-principles calculations for comparative band structure study of SrTiO3 perovskite on bulk and layered phases for efficient optoelectronic conversion
D. S. Jayalakshmi, B. Nivetha
Topics & Concepts
WIEN2kBulk modulusCondensed matter physicsChemistryBand gapDensity functional theorySeebeck coefficientElectronic band structureDensity of statesDirect and indirect band gapsBrillouin zoneLattice constantThermoelectric effectFigure of meritElectronic structureLocal-density approximationOpticsMaterials scienceComputational chemistryOptoelectronicsDiffractionThermodynamicsPhysicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsAdvanced Thermoelectric Materials and Devices