Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd Ca BaCoO (0 ≤ ≤ 0.4).

GdBaCoO (GCBC) has been widely used in various applications because of its unique structural characteristics. However, calcium-doped GCBC materials have not been comprehensively studied in terms of their structure and catalytic properties. Based on the first-principles density functional theory, the structure and electronic density of states were revealed by experiments and simulations.