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RESEARCH PRODUCT
The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO3Perovskite Bulk and the (001) Surface:Abinitio Calculations
Eugene A. KotominSergei PiskunovYuri F. ZhukovskiiDonald E EllisYu. A. Mastrikovsubject
CrystalMaterials scienceCondensed matter physicsAb initio quantum chemistry methodsBand gapLattice (order)Electronic structureElectronCrystal structureCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsPerovskite (structure)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-05-18 | Ferroelectrics |