| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1816854 | Physica B: Condensed Matter | 2006 | 8 Pages |
Abstract
Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Arvids Stashans, Sheyla Serrano, Paúl Medina,