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A first-principles derived approach is combined with the inverse Monte Carlotechnique to determine the atomic orderings leading to prefixed properties inPb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangementsbetween Sc and Nb atoms result in drastic changes with respect to thedisordered material, including ground states of new symmetries, largeenhancement of electromechanical responses, and considerable shift of the Curietemperature. We discuss the microscopic mechanisms responsible for theseunusual effects.Comment: 5 pages with 2 postscript figures embedde

physical review letters

Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Pb</mml:mi><mml:mo>(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>Sc</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>Nb</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>)</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi>O</mml…

Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case ofPb(Sc0.5Nb0.5)O