Determination of ferroelectric compositional phase transition using novel virtual crystal approach

Details Determination of ferroelectric compositional phase transition using novel virtual crystal approach Determination of ferroelectric compositional phase transition using novel virtual crystal approach

2000-03-17

arxiv.org/abs/cond-mat/0003317v1

Physics

Condensed Matter

Materials Science

7 pages, 2 figures, Proceedings for Fundamental Physics of Ferroelectrics, Aspen, CO February 13-20, 2000

Scientific paper

10.1063/1.1324444

We employ a new method for studying compositionally disordered ferroelectric oxides. This method is based on the virtual crystal approximation (VCA), in which two or more component potentials are averaged into a composite atomic potential. In our method, we construct a virtual atom with the correctly averaged atomic size and atomic eigenvalues. We have used our new method to study the composition dependent phase transition in Pb(Zr_{1-x}Ti_x)O_3 lying between x=0.5 and x=0.4. We correctly predict the experimentally determined phase transition from the tetragonal phase to a low-temperature rhombohedral phase between these two compositions.

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