[15p-D215-1~9] 9.1 Dielectrics, ferroelectrics

[15p-D215-7] Calculation of the free energy of the 90° domain wall in ferroelectric BaTiO₃

〇Hikaru Azuma¹, Shuji Ogata¹, Ryo Kobayashi¹, Masayuki Uranagase¹, Takahiro Tsuzuki¹, Seiya Shimoi¹, Genki Deguchi¹, Frank Wendler², Dilshod Durdiev² (1.Nagoya Inst. Tech., 2.FAU Erlangen-Nurnberg)

Keywords:ferroelectrics, free energy, domain wall

In ferroelectrics, the interface between domains where the direction of spontaneous polarization is aligned is called the domain wall, and it greatly affects the performance of the material such as a factor of polarization fatigue. In the tetragonal phase of BaTiO3, there are two types of domain walls (180° and 90°), and the free energy is directly related to the degree of existence of these DWs at finite temperature. In this study, we calculated the free energy of the 90° domain wall of BaTiO₃ using molecular dynamics for the first time.