Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F
A. Gherriche, A. Bouhemadou, Y. Al‐Douri, S. Bin‐Omran, R. Khenata, M.A. Hadi
Topics & Concepts
Materials scienceBulk modulusDebye modelAnisotropyShear modulusElastic modulusAb initio quantum chemistry methodsCondensed matter physicsBand gapDirect and indirect band gapsAb initioRefractive indexDensity of statesOpticsChemistryPhysicsComposite materialOptoelectronicsOrganic chemistryMoleculeCrystal Structures and PropertiesPerovskite Materials and ApplicationsMultiferroics and related materials