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

This research article examines the effects of atomic ordering on the structural and ferroelectric properties of (Ba, Sr) TiO3 solid solutions. Using density functional theory and molecular dynamics simulations, the study investigates how the concentration and ordering of Sr atoms influence local polarization, phase stability, and field-induced switching. The results demonstrate that atomic ordering impacts the Curie temperature, polarization, and stability of ferroelectric phases. This study contributes to our understanding of how atomic ordering affects material properties and offers insights into optimizing ferroelectric phases and functional properties in nanostructures. The document also provides additional information, references, and access to supporting data for further exploration. [Extracted from the article]