Study of the A ion effect on the chemical bond of Ti and O ions in ATiO3 (A = Sr, Ba, Ca, Pb) crystals with perovskite structure

The local Ti d densities of states in the valence band have been calculated in clusters of A TiO 3 ( A = Ca, Sr, Ba, Pb) crystals with perovskite structure by the full multiple scattering method. The d density of states in PbTiO 3 crystal is found to significantly differ from that in other crystals....

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Bibliographic Details
Published in:Bulletin of the Russian Academy of Sciences. Physics 2009-08, Vol.73 (8), p.1052-1053
Main Authors: Khoa, Nguen Tkhi, Danilenko, T. N., Novikovskii, N. M., Kozinkin, Ju. A., Novakovich, A. A., Vedrinskii, R. V.
Format: Article
Language:English
Subjects:
Barium
Calcium
Chemical bonds
Clusters
Crystals
Density of states
Hadrons
Heavy Ions
Lead
Nuclear Physics
Perovskite structure
Physics
Physics and Astronomy
Proceedings of the International Symposium “Orderings in Minerals and Alloys” (OMA-11)
Scattering
Strontium
Valence band
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Summary:The local Ti d densities of states in the valence band have been calculated in clusters of A TiO 3 ( A = Ca, Sr, Ba, Pb) crystals with perovskite structure by the full multiple scattering method. The d density of states in PbTiO 3 crystal is found to significantly differ from that in other crystals. This fact indicates a significant effect of lead ions on the chemical bond between Ti and O ions in this crystal.
ISSN:1062-8738
1934-9432
DOI:10.3103/S1062873809080103