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RESEARCH PRODUCT
Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites
Joachim MaierRoberts I. EglitisEugene A. KotominEugene A. KotominG. Borstelsubject
Condensed Matter::Materials ScienceNuclear and High Energy PhysicsElectron densityCondensed matter physicsChemistryExcitonAb initioDensity functional theoryElectronic structurePolaronInstrumentationCrystallographic defectPerovskite (structure)description
Abstract We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of our results were obtained using the quantum-chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree–Fock formalism, as well as the shell model (SM). The main findings are compared with those obtained by means of ab initio density functional theory (FP-LMTO) first-principles calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-05-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |