Atomistic study of surface polarization in superconducting perovskites Academic Article uri icon

abstract

  • We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO 3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+ 4 , Sr+ 2 and 0-2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.

publication date

  • January 1, 1996