2008/04/30 by Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe +1 · 123 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Capacitor #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Dielectric #Electrode #Ferroelectric and Negative Capacitance Devices #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Hamiltonian (control theory) #Hysteresis #Materials science #Molecular dynamics #Multiferroics and related materials #Nanotechnology #Optoelectronics #Physics #Quantum mechanics #Thin film #Voltage #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.78.104104
published in Physical Review B 78(10) (American Physical Society) · 12 figures, 1 table. Submitted to PRB v2->v3: Major changes are underlined in the manuscript. Added new references
arxiv created 2008/06/12 · openalex publication_date 2008/09/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
A newly developed fast molecular dynamics method is applied to BaTiO3 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, and predict that the system is unable to hop between a uniformly polarized ferroelectric structure and a striped ferroelectric domain structure at low temperatures. Simulations of hysteresis loops of thin-film capacitors are also performed, and their dependence on film thickness, epitaxial constraints, and electrodes are discussed.