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Iñiguez J, Bellaiche L. Ab initio design of perovskite alloys with predetermined properties: the case of Pb(Sc(0.5)Nb(0.5))O(3). Phys Rev Lett. 2001;87(9):095503doi: 10.1103/PhysRevLett.87.095503.
Iñiguez, J., & Bellaiche, L. (2001). Ab initio design of perovskite alloys with predetermined properties: the case of Pb(Sc(0.5)Nb(0.5))O(3). Physical review letters, 87(9), 095503. https://doi.org/10.1103/PhysRevLett.87.095503
Iñiguez, J, and Bellaiche, L. "Ab initio design of perovskite alloys with predetermined properties: the case of Pb(Sc(0.5)Nb(0.5))O(3)." Physical review letters vol. 87,9 (2001): 095503. doi: https://doi.org/10.1103/PhysRevLett.87.095503
Iñiguez J, Bellaiche L. Ab initio design of perovskite alloys with predetermined properties: the case of Pb(Sc(0.5)Nb(0.5))O(3). Phys Rev Lett. 2001 Aug 27;87(9):095503. doi: 10.1103/PhysRevLett.87.095503. Epub 2001 Aug 09. PMID: 11531574.
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Phys Rev Lett. 2001 Aug 27;87(9):095503. doi: 10.1103/PhysRevLett.87.095503. Epub 2001 Aug 09.

Ab initio design of perovskite alloys with predetermined properties: the case of Pb(Sc(0.5)Nb(0.5))O(3).

Physical review letters

J Iñiguez, L Bellaiche

Affiliations

  1. Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.

PMID: 11531574 DOI: 10.1103/PhysRevLett.87.095503

Abstract

A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in Pb(Sc(0.5)Nb(0.5))O(3) 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.

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