Ab initio based study on atomic ordering in (Ba, Sr)TiO₃

2023/08/25 by Dimou, Aris, Biswas, Ankita, Gruenebohm, Anna
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2308.13263

Abstract

We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO₃. 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 symmetries of the Sr distribution, respectively. Local ordering of Sr induces preferential polarization directions and influences the relative stability of the three ferroelectric phases.

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