Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

We present and discuss the results of surface relaxation rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description exchange correlation. In particular, we perform first O-terminated ReO3 WO3 surfaces. most cases, according to our both terminations BO2- O, AO-terminated BaTiO3, SrTiO3 upper layer atoms shift downwards, towards bulk, second upwards third atoms, again, downwards. Our ab initio computes that Γ-Γ bandgaps are always smaller than their respective bulk bandgaps. principles compute B-O atom chemical bond populations in perovskite near BO2-terminated Just opposite, Re-O W-O (0.212e) (0.142e) slightly larger ReO2 WO2-terminated as well (0.170e 0.108e, respectively).