6533b7d7fe1ef96bd1268255
RESEARCH PRODUCT
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
F. Michel-calendiniM. Actissubject
CrystalTetragonal crystal systemChemistryBand gapExcited stateSingle bondMolecular orbitalDensity functional theoryPhysical and Theoretical ChemistryIonization energyAtomic physicsCondensed Matter PhysicsAtomic and Molecular Physics and Opticsdescription
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows us to discuss the photorefractive effect present in such doped materials. The EPR fine-structure parameters a and D are also derived for Fe3+ in cubic and tetragonal symmetries from crystal field calculations using parameters drawn from molecular orbital results. © 1997 John Wiley & Sons, Inc.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-01-01 | International Journal of Quantum Chemistry |