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Ab-inito simulation of the structural, electronic and optical properties for the vacancy-ordered double perovskites ATiI (A = Cs or NH); a time-dependent density functional theory study

Masoumeh Talebi, A. Mokhtari, Vishtasb Soleimanian

2023Journal of Physics and Chemistry of Solids20 citationsDOI

Topics & Concepts

Density functional theoryBand gapTime-dependent density functional theoryMolar absorptivityAttenuation coefficientMaterials scienceVacancy defectOptical conductivityRefractive indexAb initioAbsorption (acoustics)Absorption spectroscopyDirect and indirect band gapsElectronic band structureDielectricAb initio quantum chemistry methodsChemistryMolecular physicsCondensed matter physicsComputational chemistryPhysical chemistryOptoelectronicsOpticsPhysicsCrystallographyMoleculeOrganic chemistryComposite materialPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography
Ab-inito simulation of the structural, electronic and optical properties for the vacancy-ordered double perovskites ATiI (A = Cs or NH); a time-dependent density functional theory study | Litcius