Properties of Pb(Zr,Ti)O${}_3$ ultrathin films under stress-free and open-circuit electrical boundary conditions

Emad Almahmoud, Yulia Navtsenya, Igor Kornev +2

A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr${}_{1-x}$Ti${}_x$)O${}_3$ thin films that are under stress-free and open-circuit bound…