Ab initio study of the fcc-WC(1 0 0) surface and its interaction with cobalt monolayers

Abstract

The WC(100) surface has been studied by using ab initio methods of the density functional theory and pseudopotentials. Calculations have shown that surface and undersurface atoms move from their bulk positions. Namely, carbon atoms moved outward, while tungsten atoms moved inward. Five geometric cases for Co/WC(100) system were compared: (A) Co atoms are above C atoms; (B) Co atoms are above W atoms; (C) Co atoms are in the four-fold sites above WC pairs; (D and E) Co atoms are above the W–W–C and C–C–W three-fold sites, respectively – and the (A) case has been found to be energetically preferable. In all cases, Co layers have been found to be ferromagnetic. The densities of states for the bulk fcc-WC, the WC(100) surface, and the WC/Co system were compared.