Ab initio based study on atomic ordering in {(Ba, Sr)}TiO
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)TiO. On one hand, the macroscopic structural properties are rather insensitive to atomic ordering. On the other hand, the Curie temperature and polarization differ by \% and \% 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.
10 pages, 7 figures