Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary
arXiv:cond-mat/0309413 · doi:10.1103/PhysRevLett.91.045504
Abstract
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 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.
arXiv comment4 pages, with 2 postscript figures embedded. Uses REVTEX4 and graphicx macros
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