Ab Initio‐Based Study on Atomic Ordering in (Ba, Sr) TiO₃

Abstract

Solid solutions and nanostructures based on – are of high technological importance. However, there are gaps in knowledge on the impact of atomic ordering on local polarization, phase stability, and field‐induced switching. Herein, density functional theory and molecular dynamics simulations are combined to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr). On one hand, the macroscopic structural properties are rather insensitive to atomic ordering. On the other hand, the Curie temperature and polarization differ by 9% and 17% for different Sr distribution, respectively. Local ordering of Sr furthermore induces preferential polarization directions and influences the relative stability of the three ferroelectric phases.