Insights into the electronic structure, optical properties, and photocatalytic potential of Gd₂CoCrO₆ perovskite: a comprehensive theoretical and experimental investigation.

ABSTRACT: In this study, we present a comprehensive theoretical and experimental investigation into the electronic structure, optical properties, and photocatalytic potential of Gd₂CoCrO₆ (GCCO) double perovskite. Using first-principles calculations with the generalized-gradient-approximation plus Hubbard U (GGA + U) method, we explored the effects of Coulomb interactions on the electronic properties. Our calculations revealed that GCCO exhibits a half-metallic nature, displaying metallic behavior for up-spin and semiconducting behavior for down-spin states. The optimized U _eff value of 4.2 eV accurately reproduces the direct bandgap of 2.25 eV, which aligns closely with experimental results obtained through UV-visible absorption spectroscopy and

SUBMITTER: Hosen MJ 

PROVIDER: S-EPMC11791655 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature