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Energetics of charged point defects in rutile TiO2 by density functional theory
- Source :
- Acta Materialia. 57:5882-5891
- Publication Year :
- 2009
- Publisher :
- Elsevier BV, 2009.
-
Abstract
- The defect formation energies of all possible charge states of point defects in TiO2, including titanium interstitials, titanium vacancies and oxygen vacancies, are calculated in the phase space of temperature, oxygen partial pressure and Fermi level by combining density functional theory (DFT) and thermodynamic calculations. The point defect phase diagram illustrates that fully charged defects dominate in most regimes. The calculations not only give reasonable defect formation energies compared with prior experimental measurements, but also predict n-type TiO2 at high T and low P O 2 , and p-type TiO2 at low T and high P O 2 , which agrees well with experimental data. In addition, we evaluate methods for correcting the effects of artificial electrostatic interactions caused by periodic boundary conditions in the DFT calculations, including the electrostatic potential alignment correction (ΔV correction) and the Makov–Payne correction.
- Subjects :
- Materials science
Polymers and Plastics
Fermi level
Metals and Alloys
chemistry.chemical_element
Electrostatics
Molecular physics
Crystallographic defect
Electronic, Optical and Magnetic Materials
Condensed Matter::Materials Science
symbols.namesake
chemistry
Phase space
Physics::Atomic and Molecular Clusters
Ceramics and Composites
symbols
Physical chemistry
Periodic boundary conditions
Density functional theory
Phase diagram
Titanium
Subjects
Details
- ISSN :
- 13596454
- Volume :
- 57
- Database :
- OpenAIRE
- Journal :
- Acta Materialia
- Accession number :
- edsair.doi...........b9d29affb58215162ac03957c4eaa5f2