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

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

10 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	012019
Žurnāls	Journal of Physics: Conference Series
Sējums	117
Izdevuma numurs	1
DOIs	https://doi.org/10.1088/1742-6596/117/1/012019
Publikācijas statuss	Publicēts - 1 jūn. 2008

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