[20p-A304-1~15] 9.1 Dielectrics, ferroelectrics

[20p-A304-6] Molecular dynamics simulation of 90° domain-wall structure and migration in ferroelectric BaTiO₃

〇Hikaru Azuma¹, Shuji Ogata¹, Ryo Kobayashi¹, Masayuki Uranagase¹, Takahiro Tsuzuki¹, Seiya Shimoi¹, Frank Wendler², Dilshod Durdiev² (1.Nagoya Inst. Tech., 2.FAU Erlangen-Nurnberg)

Keywords:ferroelectrics, barium titanate, domain wall

In ferroelectrics, the interface between domains where the direction of spontaneous polarization is aligned is called the domain wall, which is important because its properties are directly related to the performance of the material. In tetragonal BaTiO₃, there are two types of domain walls: 180° and 90°. We have clarified the atomic structure of the 90° domain wall in BaTiO₃ by molecular dynamics calculations and analyzed the migration velocity when an external electric field is applied. In this presentation, we will report the results.