Ab initio DFT determination of structural, mechanical, optoelectronic, thermoelectric and thermodynamic properties of RbGeI3 inorganic perovskite for different exchange-correlation functionals
K. Deepthi Jayan, Varkey Sebastian
Topics & Concepts
Materials scienceBulk modulusThermoelectric effectDebye modelDensity functional theoryLattice constantSeebeck coefficientBand gapThermodynamicsCondensed matter physicsWIEN2kPerovskite (structure)Thermal expansionDirect and indirect band gapsThermal conductivityLocal-density approximationComputational chemistryDiffractionComposite materialCrystallographyOptoelectronicsOpticsChemistryPhysicsPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography