At the ideological front

Theoretical study of hydrogen adsorption on the GaN(0001) surface

“…Because the wurtzite (0 0 0 1) and (0 0 0 1) surfaces are polar, special procedures were needed to assure self-consistent field (SCF) convergence [56] in the slab-model calculations. For each surface structure (see below) the RHF/ECP geometry optimization began with an SCF calculation using a high degree of Fock mixing (95%) [46].…”