Surface Effects in Ferroelectrics: Periodic Slab Computations for BaTiO_3
| dc.creator | Cohen, Ronald E. | |
| dc.date | 1996-09-09 | |
| dc.date | 1997-01-06 | |
| dc.date.accessioned | 2026-07-07T09:08:28Z | |
| dc.date.available | 2026-07-07T09:08:28Z | |
| dc.description | Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits ferroelectricity in the slabs, and the macroscopic field set up across a ferroelectric slab is sufficient to cause electronic states to span the gap and give a metallic band structure, but the band shifts are not rigid and O p states tend to pile up at the Fermi level. There are electronic surface states, especially evident on TiO_2 surfaces. The dangling bonds bond back to the surface Ti's and make the surface stable and reactive. The BaO surfaces are more ionic than the bulk. | |
| dc.description | 19 pages, revtex, 11 figures, proceedings of the Fourth Williamsburg Workshop on First-Principles Calculations for Ferroelectrics, to appear in Ferroelectrics | |
| dc.identifier | https://arxiv.org/abs/mtrl-th/9609002 | |
| dc.identifier | http://arxiv.org/abs/mtrl-th/9609002 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/150728 | |
| dc.subject | Materials Science | |
| dc.title | Surface Effects in Ferroelectrics: Periodic Slab Computations for BaTiO_3 | |
| dc.type | text |