[P] P24~P35 Computational Science

[P24] Decoupling Structural and Bonding Effects on Ferroelectricity in ScAlN via Electric-Field-Induced Molecular Dynamics

○Ryotaro Sahashi¹, Po-Yen Chen¹, Teruyasu Mizoguchi^1,2 (1. Univ. of Tokyo Eng, 2. Univ. of Tokyo IIS)

Keywords:

Ferroelectrics,ScAlN,Machine learning force field,Coercive field,Remanent polarization

This study decouples the structural and bonding effects on ferroelectric switching in ScAlN using electric-field-induced molecular dynamics simulations with a machine learning force field. We independently evaluate their contributions to the remanent polarization and coercive field, clarifying the origin of their concentration dependence.