Abstract
Through total-energy calculation using full-potential linearized augmented plane wave method in combination with a `leverage law' approximation, we determined the tetragonal fine structure of K(Ta 0.56Nb 0.44)O 3, i.e. the equilibrium configuration of B-site cations (Ta and Nb) in the ferroelectric phase. Nb is found to undergo an off-center displacement of about 0.16 Å along [001], which is much larger than that for Ta. We thus concluded that it is Nb, rather than Ta, that makes a major contribution to the occurrence of the ferroelectric instability.
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