As we have mention previously, the Budapest-Vienna code does not allow us to include structural relaxation in the self-consistent procedure. For this reason, throughout this chapter when we address the case of semi-infinite fcc cobalt with a capping of an atomic monolayer of Ag, we will suppose that the lattice of the system has experimented "rigid relaxation", and we assume different values of .
In Fig. 6.4 we present the WF of a semi-infinite cobalt fcc system capped with a monolayer of Ag, for two different interfaces: (100) and (111) as a function of the rigid relaxation of the Ag lattice.
Figure 6.4:
Calculated Work Function, in eV, as a function of the relaxation of the volume of the silver atom in the systems:
;
.
|
As we can see, the work function changes with the crystal face as it has been reported previously in metals in Ref. [159], and also it is affected by the relaxation of the lattice. Nevertheless the variation of the value of the WF is lower than a of the un-relaxed one.
Rocio Yanes