1 research outputs found
Properties of Pb(Zr,Ti)O ultrathin films under stress-free and open-circuit electrical boundary conditions
A first-principles-based scheme is developed to simulate properties of (001)
PbO-terminated Pb(ZrTi)O thin films that are under
stress-free and open-circuit boundary conditions. Their low-temperature
spontaneous polarization never vanishes down to the minimal thickness, and
continuously rotates between the in-plane and directions when
varying the Ti composition around x=0.50. Such rotation dramatically enhances
piezoelectricity and dielectricity. Furthermore, the order of some phase
transitions changes when going from bulk to thin films.Comment: 11 pages, 3 figure