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

Table 1

Equilibrium distances (Å) between the doping atom (Mg or Ba atom in the case of undoped surface) and the nearest O atoms. corresponds to the superficial oxygen atom, corresponds to the equatorial oxygen atoms, and corresponds to the bottom oxygen atom.

	Oxygen atom	Mg or Ba	V	Fe	Ni
MgO		2.147	2.166	2.230	2.166
		2.118	2.140	2.143	2.131
		2.124	2.152	2.196	2.153
BaO		2.623	1.908	1.830	1.873
		2.803	2.257	2.774	2.789
		2.855	3.371	3.287	3.303