On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional

Figure 2

EDD for the V (a), Fe (b), and Ni (c) doped MgO(100) surfaces. The blue region corresponds to a density gain and the yellow region to a density loss. Oxygen atoms in red balls and metal atoms in green balls. For a better overview, only a 1 × 1 × 1 cell was used.

(a)

(b)

(c)