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APS » Journals » Phys. Rev. Lett. » Volume 87 » Issue 9
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Phys. Rev. Lett. 87, 095503 (2001) [4 pages]

Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case of Pb(Sc0.5Nb0.5)O3

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Jorge Íñiguez1,2,* and L. Bellaiche1
1Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
2Departamento de Física Aplicada II, Universidad de País Vasco, Apartado 644, 48080 Bilbao, Spain

Received 21 February 2001; published 9 August 2001

A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in Pb(Sc0.5Nb0.5)O3 perovskite alloy. We find that some arrangements between Sc and Nb atoms result in drastic changes with respect to the disordered material, including ground states of new symmetries, large enhancement of electromechanical responses, and considerable shift of the Curie temperature. We discuss the microscopic mechanisms responsible for these unusual effects.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.87.095503
DOI:
10.1103/PhysRevLett.87.095503
PACS:
81.05.Zx, 77.65.Bn, 77.80.Bh, 77.84.Dy

*Present address: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019.

 
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