Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure
نویسندگان
چکیده
We computed the atomic shift sizes of closest adjacent atoms adjoining (001) surface F-center at ABO3 perovskites. They are significantly larger than bulk F-center. In perovskite matrixes, electron charge is stronger confined in interior oxygen vacancy vacancy. The formation energy on smaller bulk. This microscopic distinction stimulates segregation from to their surfaces. created defect level nearer conduction band (CB) bottom as level. On contrary, SrF2, BaF2 and CaF2 almost perfectly fluorine F-centers matrixes compared case
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ژورنال
عنوان ژورنال: Symmetry
سال: 2021
ISSN: ['0865-4824', '2226-1877']
DOI: https://doi.org/10.3390/sym13101920