Chemical bonding and electronic properties along Group 13 metal oxides
Samadhan Kapse, Maria Voccia, Francesc Viñes, Francesc Illas
Abstract
CONTEXT: group 13 cubic crystal structure metal oxides. The influence of the functional in the resulting band gap is assessed. The topological analysis of the electron density provides unambiguous information about the degree of ionicity along the group which is linearly correlated with the band gap values and with the cost of forming a single oxygen vacancy. Overall, this study offers a comprehensive insight into the electronic structure of metal oxides and their interrelations. This will help researchers to harness information effectively, boosting the development of novel metal oxide catalysts or innovative methodologies for their preparation. METHODS: Periodic density functional theory was used to predict the atomic structure of the materials of interest. Structure optimization was carried out using the PBE functional, using a plane wave basis set and the PAW representation of the atomic cores, using the VASP code. Next, the electronic properties were computed by carrying out single point calculations employing PBE, PBE + U functionals using VASP and also with PBE and the hybrid HSE06 functionals using the FHI-AIMS software. For the hybrid HSE06, the impact of the screening parameter, ω, and mixing parameter, α, on the calculated band gap has also been assessed.