Abstract
A first-principles-derived approach is developed to study properties of two Pb(Sc0.25Nb0.25Ti0.5)O3 alloys that are both atomically ordered along the [001] direction. Unlike the first alloy, the second structure has differently-charged (001) B-planes. Both systems exhibit a global ferroelectric minimum of orthorhombic symmetry and a secondary ferroelectric minimum of tetragonal symmetry. Some electromechanical responses are enhanced in the secondary minimum, especially for the second structure. Mechanisms allowing a switch from the global to the secondary minimum are discussed.
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