Hybrid DFT calculations of the F centers in cubic ABO3 perovskites

E. A. Kotomin, Yu F. Zhukovskii, S. Piskunov, D. E. Ellis

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7 Scopus citations

Abstract

We employed the hybrid DFT-LCAO approach as implemented in the CRYSTAL code for 135 atom supercell calculations of O vacancies with trapped electrons (known as the F centers) in three cubic perovskite crystals: SrTiO3, PbTiO3 and PbZrO3. The local lattice relaxation, charge redistribution and defect energy levels in the optical gap are compared. We demonstrate how difference in a chemical composition of host materials leads to quite different defect properties.

Original languageEnglish (US)
Article number012019
JournalJournal of Physics: Conference Series
Volume117
Issue number1
DOIs
StatePublished - Jun 1 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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