Abstract
Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.
Original language | English (US) |
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Pages (from-to) | 1359-1362 |
Number of pages | 4 |
Journal | Solid State Communications |
Volume | 149 |
Issue number | 33-34 |
DOIs | |
State | Published - Sep 2009 |
Funding
This study was supported by the Latvian National Program on Materials Science as well as the MRSEC Program of the National Science Foundation (DMR-0520513) at the Materials Research Center of Northwestern University (NU), Evanston (USA). SP gratefully acknowledges also funding from the European Social Fund (ESF). Authors kindly thank J. Maier, A. Sternberg, V. Alexandrov, R.A. Evarestov, E. Heifets, C. Pisani, E. Spohr, and F. Illas for many stimulating discussions.
Keywords
- A. ABO perovskites
- C. Oxygen vacancies
- D. Optical properties
- E. ab initio calculations
ASJC Scopus subject areas
- General Chemistry
- Condensed Matter Physics
- Materials Chemistry