We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase
transition sequence induced by pressure, and a morphotropic phase boundary in a
pure compound using first-principles calculations. Huge dielectric and
piezoelectric coupling constants occur in the transition regions, comparable to
those observed in the new complex single-crystal solid-solution piezoelectrics
such as Pb(Mg1/3Nb2/3)O3-PbTiO3, which are expected to
revolutionize electromechanical applications. Our results show that
morphotropic phase boundaries and giant piezoelectric effects do not require
intrinsic disorder, and open the possibility of studying this effect in simple
systems.Comment: 4 pages, to appear in Phys. Rev. Let