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

• Published in: Bulletin of the Russian Academy of Sciences. Physics Vol. 73; no. 8; pp. 1052 - 1053
• Main Authors: Khoa, Nguen Tkhi, Danilenko, T. N., Novikovskii, N. M., Kozinkin, Ju. A., Novakovich, A. A., Vedrinskii, R. V.
• Format: Journal Article
• Language: English
• Published: Heidelberg Allerton Press, Inc 01-08-2009; Springer Nature B.V
• 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; Strontium Titanate; Lead Titanate; Barium Titanate; Valence Band; Perovskite Structure
• ISSN: 1062-8738; 1934-9432
• DOI: 10.3103/S1062873809080103

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.