Theoretical prediction of the structural, electronic and optical properties of vacancy-ordered double perovskites Tl2TiX6 (X = Cl, Br, I)
Xian‐Hao Zhao, Xiaonan Wei, Tian‐Yu Tang, Quan Xie, Li-Ke Gao, Limin Lu, De‐Yuan Hu, Li Li, Yan-Lin Tang
Topics & Concepts
Vacancy defectBand gapLattice constantElectronic structureMaterials scienceElectronic band structureDirect and indirect band gapsDensity functional theoryAbsorption (acoustics)Attenuation coefficientLattice (music)ChemistryOptoelectronicsCrystallographyCondensed matter physicsComputational chemistryDiffractionOpticsPhysicsAcousticsComposite materialPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityHeusler alloys: electronic and magnetic properties