[14p-4F-1~8] In search of the new development of dielectric and ferroelectric materials and their devices

[14p-4F-2] Molecular dynamics simulations of hysteresis loops for ferroelectric thin-film capacitors

〇Takeshi Nishimatsu¹, Umesh V. Waghmare², Momoji Kubo¹ (1.IMR, Tohoku Univ., 2.JNCASR, India)

Keywords:molecular dynamics simulation,FeRAM,free software

A fast molecular dynamics (MD) method is applied to BaTiO₃ and PbTiO₃ ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular dynamics simulations based on a first-principles effective Hamiltonian clarify that dead layers or passive layers between ferroelectrics and electrodes markedly affect the properties of capacitors [PRB 78, 104104 (2008)]. MD simulations of electrocaloric and elastocaloric effects will be also presented. Our MD simulator named feram is distributed from http://loto.sourceforge.net/feram/ as free software.