Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc 2 O 4 and ZnSc 2 O 4

Abstract Magnetic structural, electronic, thermodynamic, and optical properties of the ASc2O4 (A = Cd, Zn) spinel compounds are performed. The density functional theory with the full potential-linearized augmented plane wave method (FP-LAPW) is used in calculations. Our results show that, all compounds exhibit a nonmagnetic (NM) behavior. The electronic structures report the semi-conductor metallic behavior starts to appear in ZnSc2O4 and CdSc2O4 compounds. Direct band gap is detected for both substances at Γ- Γ with bandgap energy of 2.94 eV for CdSc2O4 and 2.98 eV for ZnSc2O4. Thermodynamic properties including Volume, heat capacity, coefficient of thermal expansion, and Debye temperature are investigated using the Debye quasi-harmonic model. The thermodynamic results show the stability of ASc2O4 (A = Zn, Cd) under the action of very high pressures and temperatures. Our analysis of optical parameters suggest them suitable candidates for optoelectronic devices particularly from visible to extreme violet region applications.