title: Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary.
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.
authors.affiliation: Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.
authors.forename: A M
authors.initials: AM
authors.lastname: George
authors.forename: Jorge
authors.initials: J
authors.lastname: Iñiguez
authors.forename: L
authors.initials: L
authors.lastname: Bellaiche