Effect of S adsorption on magnetic Co(0001) surface: a DFT study

Extended density functional theory calculations with the spin interpolation formula of Vosko, Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co(0001) surface. Besides the site preference for atom S in fcc-hollow site and adsorption geometry structures are in good agreement with experiments and previous calculations, some differences are also reported for the geometry of S in hcp-hollow site. Moreover, vibrational frequency, magnetic moments and electronic structure analysis are presented in more detail