6533b837fe1ef96bd12a25f8

RESEARCH PRODUCT

First-Principles Simulation of Substitutional Defects in Perovskites

Roberts I. EglitisA. I. PoteryaevG. BorstelAndrei Postnikov

subject

Condensed Matter::Materials ScienceQuantum nonlocalityMaterials scienceCondensed matter physicsImpurityCondensed Matter::SuperconductivitySupercell (crystal)Condensed Matter::Strongly Correlated ElectronsCharge (physics)Electronic structureLocal-density approximationFerroelectricityPerovskite (structure)

description

The results of supercell calculations of electronic structure and related properties of substitutional impurities in perovskite oxides KNbO3 and KTaO3 are discussed. For Fe impurities in KNbO3, the results obtained in the local density approximation (LDA) and in the LDA+U approach (that allows an ad hoc treatment of nonlocality in exchange-correlation) are compared, and different impurity charge configurations are discussed. The study of off-centre Li defects in incipient ferroelectric KTaO3 have been done by the appropriately parametrized Intermediate Neglect of Differential Overlap (INDO) method. The interaction energies of two off-centre impurities in different relative configurations are discussed.

yearjournalcountryeditionlanguage
2000-01-01
https://doi.org/10.1007/978-94-011-4030-0_2