A Local-Phase Framework for the BaTi_{1-x}Zr_xO_3$ Phase Diagram: From Ferroelectricity to Dipolar Glass

M. Sepliarsky, F. Aquistapace, F. Di Rino +2

We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which…