Pinning of domain walls by strontium layer in the BaTiO3 perovskite: An atomic-scale study

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

“…[ 22–26 ] For nanostructures based on and ferroelectric polarization in layers, [ 27,28 ] original domain patterns [ 29 ] as well as pinning of domain walls and unusual domain evolution have been reported. [ 30,31 ] However, there are important gaps in knowledge on the impact of atomic ordering at these intrinsic interfaces on the material properties. On one hand, it is difficult to explore these experimentally.…”

“…As atomistic simulations are computationally demanding, a thorough characterization of ordered or inhomogeneous systems is so far missing. Ab initio‐based atomistic potentials have been used successfully to describe the qualitative phase diagram of random solid solutions and it has been reported for different orderings in the rhombohedral phase and layered ordering in the tetragonal phase that the local polarization increases in the vicinity of Sr. [ 31,33,34 ] Density functional theory at 0 K has been used to compare specific atomic orderings in the tetragonal phase for 12.5% and 25% Sr [ 35,36 ] and has been combined with a thermodynamic model to explore the stability of the solid solution in the cubic phase. [ 20 ] It has been reported that the intrinsic piezoelectric coefficient may change by about 7% depending on the ordering of Sr. To the best of our knowledge, neither the dependency of Born charges nor of high‐frequency dielectric constant on atomic ordering has been reported.…”