Abstract
This work aims to test the structural, electronic, and optical properties of scandium-based oxide perovskite Sc-PTM-O3 (PTM = Al, Ga, In, TI) materials. PTM represents the post-transion metals. The presented discussion is analyzed by using Generalized Gradient Approximation (GGA) ultra-soft pseudo potential (PBE) exchange correlational functional based on density functional is reported. According to the Born Stability criteria, ScAlO3, ScInO3, ScGaO3, and ScTIO3 are in the cubic phase and stable. The electronic profile shows that materials are half-metallic and have metallic properties. Optical transitions of all four compounds are examined through the hypothetical dielectric relation and are discussed in the energy range of 0–40 eV. Results identified that materials are to be good at absorbing UV light and have narrow band gaps, making them potentially useful in optoelectronics.
Published Version
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