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First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals

C.P. Sujith, Saji Joseph, Thomas Mathew, Vincent Mathew

2021Journal of Physics and Chemistry of Solids38 citationsDOI

Topics & Concepts

Density functional theoryBirefringenceBand gapHybrid functionalMaterials scienceOrthorhombic crystal systemDirect and indirect band gapsRefractive indexAnisotropyElectronic band structureChemistryCondensed matter physicsOptoelectronicsComputational chemistryOpticsCrystal structureCrystallographyPhysicsChalcogenide Semiconductor Thin Films2D Materials and ApplicationsHeusler alloys: electronic and magnetic properties
First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals | Litcius