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2005
Theory of the condensed state
D 1000
Atomistic Study of Doped BaCeO3: Dopant Site-Selectivity and Cation Nonstoi— The dopant site-selectivity and cation nonstoichiometry in doped
19- 004 chiometry.
BaCeO3 are characterized by static lattice simulations and a supercell approach. It is
predicted that Ba2+ -site deficiency shifts trivalent dopant incorporation onto the
Ba2+-site, confirming that the dopant partitioning or site-occupancy of trivalent dopants
will be sensitive to the precise Ba/Ce ratio, and hence to the experimental processing
conditions. — (WU, J.; DAVIES, R. A.; ISLAM*, M. S.; HAILE, S. M.; Chem.
Mater. 17 (2005) 4, 846-851; Mater. Chem. Group, Univ. Surrey, Guildford,
Surrey GU2 5XH, UK; Eng.) — W. Pewestorf
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