First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3

Structural and elastic properties of Pb(Zr0.50Ti0.50)O3 are determined in the tetragonal ferroelectric phase using first‐principles density functional theory in the local‐density approximation. Three ordered arrangements of PZT are considered and compared with a homogeneously disordered model of PZT treated in the virtual‐crystal approximation. The ground states of some of these model PZT structures are found to be monoclinic; others, including the energetically most stable structure, are tetragonal.