The (1 1 0) surface electronic structure of FeTi, CoTi, and NiTi

We present a self-consistent calculation of the electronic structure for the (1 1 0) surface of equiatomic XTi (X=Fe, Co, and Ni) alloys in the B2 (CsCl) structure. The results were obtained using the film linearized augmented-plane-wave method. We have analyzed the change of the local density of states, the valence electronic charge distribution and the calculated work function in the series FeTi, NiTi, and CoTi alloys. It has been found that the bond ionicity at the surface is enhanced and the work function is reduced from FeTi to NiTi. The trend to surface segregation and chemical activity for the (1 1 0) surface of the studied alloys is discussed.