Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary

Phys Rev Lett. 2003 Jul 25;91(4):045504. doi: 10.1103/PhysRevLett.91.045504. Epub 2003 Jul 24.

Abstract

The effects of atomic short-range order on the properties of Pb(Zr(1-x)Ti(x))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.