The phonon dispersion in a ZnS crystal has been studied by the density functional theory method with different pseudopotentials containing 10 (Zn 12+ ) and 18 (Zn 20+ ) semicore electrons of the shell with the principal quantum number n = 3 in a zinc atom. It has been found that the ...
The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or ...