Effects of hydrostatic pressure on Pb(Zr1-xTix)O3 near the morphotropic phase boundary

A first-principles-derived effective Hamiltonian is adopted to simulate the effects of high-pressure on Pb(Zr1-xTix)O-3 near the morphotropic phase boundary. With increasing pressure, the induced tetragonal-to-monoclinic and monoclinic-to-rhombohedral phase transitions are observed at low temperatures, which are accompanied by significantly enhanced piezoelectric responses. By determining the pressure-temperature phase diagram, it was revealed that the M phase resides in a narrow region between the T and R phases with inclining boundaries. (C) 2010 American Institute of Physics. [doi:10.1063/1.3520659]