Additionally, we included the use of hybrid functionals for periodic models, which have been widely used in computational chemistry and materials science for studying diverse systems ranging from small molecules and molecular complexes to bulk materials and surfaces . For hybrid functionals, we employed the highly parallelized Fritz Haber Institute ab initio materials simulations (FHI-aims) sotware , which employs all-electron numerical atom-centered (NAO) basis functions for its electronic structure calculations for ensuring highly accurate results. In all our calculations involving FHI-aims, we employed Tier 1 light basis set, which has been shown to provide results of similar or higher quality to those obtained using a triple-zeta plus polarization Gaussian-type orbitals (GTOs) basis set . While the heavy computational cost of hybrid functionals has been studied and justified moving to less demanding DFT approaches , in the last recent years it has been shown how incorporation of hybrid functionals in extremely large systems are feasible employing FHI-aims .