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

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics
Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Max Planck Institute for Solid State Research
University of Latvia
Northwestern University

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

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
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
Publication status	Published - 1 Jun 2008

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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.",

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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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