Ab-initio design of perovskite alloys with predetermined properties: The case of Pb(Sc_{0.5} Nb_{0.5})O_{3}

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.

arXiv comment5 pages with 2 postscript figures embedded

References in corpus (7)

• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• Finite-temperature properties of PZT alloys from first principles
• Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites
• Electromechanical behavior of BaTiO3 from first principles
• Devonshire-Landau free energy of BaTiO3 from first principles

Cited by in corpus (4)

• First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
• Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary
• Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
• Free energies of ferroelectric crystals from a microscopic approach