The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO3Perovskite Bulk and the (001) Surface:Abinitio Calculations
- 18 May 2009
- journal article
- research article
- Published by Informa UK Limited in Ferroelectrics
- Vol. 379 (1), 191-198
- https://doi.org/10.1080/00150190902852240
Abstract
We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO 3 , PbTiO 3 , and PbZrO 3 ). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.Keywords
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