Hybrid DFT calculations of the F centers in cubic ABO3 perovskites

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

doi:10.1088/1742-6596/117/1/012019

Hybrid DFT calculations of the F centers in cubic ABO₃ perovskites

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

Physics and Astronomy

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9 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 language	English (US)
Article number	012019
Journal	Journal of Physics: Conference Series
Volume	117
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/117/1/012019
State	Published - Jun 1 2008

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General Physics and Astronomy

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AB - 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.

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Hybrid DFT calculations of the F centers in cubic ABO₃ perovskites

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