A theoretical study of the unreconstructed polar 111/face of SrTiO3

The stability of the stoichiometric 1=1.polar 111.face of SrTiO3 is discussed using a total energy semiempirical Hartree–Fock method. A strong electron redistribution takes place in order to cancel the polarity, but the surface keeps its insulating character. The computed surface energy is close to that of the nonpolar 100.surface, at variance with polar 111. surfaces of rocksalt oxides. q1999 Elsevier Science B.V. All rights reserved