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Atomistic Study of Surface Polarization in Superconducting Perovskites
Published online by Cambridge University Press: 15 February 2011
Abstract
We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 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 O−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.
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- Copyright © Materials Research Society 1997