Phys. Rev. Lett. 91, 045504 (2003) [4 pages]Effects of Atomic Short-Range Order on the Properties of Perovskite Alloys in their Morphotropic Phase BoundaryReceived 1 April 2003; published 24 July 2003 The effects of atomic short-range order on the properties of Pb(Zr1-xTix)O3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead to a compositional expansion of this boundary, while the association of unlike atoms yields a contraction of this region. Atomic short-range order can thus drastically affect properties of perovskite alloys in their MPB, by inducing phase transitions. Microscopic mechanisms responsible for these effects are revealed and discussed. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.91.045504
DOI:
10.1103/PhysRevLett.91.045504
PACS:
81.30.Bx, 77.22.Ej, 77.80.Bh, 77.84.Dy
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