Abstract
The local Ti d densities of states in the valence band have been calculated in clusters of ATiO3 (A = Ca, Sr, Ba, Pb) crystals with perovskite structure by the full multiple scattering method. The d density of states in PbTiO3 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.
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Schedule a callMore From: Bulletin of The Russian Academy of Sciences: Physics
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