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RESEARCH PRODUCT

Ab initio calculations of Nb doped SrTiO3

R. I. EglitisEugene A. Kotomin

subject

education.field_of_studyMaterials sciencePopulationAb initioIonic bondingCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsIonCondensed Matter::Materials ScienceChemical bondImpurityAb initio quantum chemistry methodsPhysical chemistryElectrical and Electronic EngineeringAtomic physicseducationShallow donor

description

We present and discuss the results of the large scale Hartree–Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.

yearjournalcountryeditionlanguage
2010-08-01Physica B: Condensed Matter
https://doi.org/10.1016/j.physb.2010.04.033