6533b7ddfe1ef96bd1274acb
RESEARCH PRODUCT
Atomistic Study of Surface Polarization in Superconducting Perovskites
Eugene HeifetsSimon DorfmanEugene A. KotominAlex GordonDavid Fukssubject
SuperconductivityCrystallographyDipoleMaterials scienceCondensed matter physicsElectric fieldDielectricPolarization (waves)FerroelectricityIonPerovskite (structure)description
AbstractWe 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-01-01 | MRS Proceedings |