期刊
PHYSICAL REVIEW B
卷 97, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.224104
关键词
-
资金
- Japan Society for the Promotion of Science (JSPS) [25106008]
- Materials Research by Information Integration Initiative (MI2I) project
- Support Program for Starting Up Innovation Hubs of the Japan Science and Technology Agency (JST)
Perovskite-structured AgNbO3 is a promising lead-free ferroelectric material that at room temperature exhibits weak ferroelectric behavior with a large polarization under an applied electric field. Here we report first-principles molecular dynamics (FPMD) simulations of monocrystalline AgNbO3 over a range of temperatures to examine the microscopic polarization-switching mechanism. Polarization switching is found to occur at temperatures around 200 K and above; regardless of whether the simulations commence from the antiferroelectric Pbcm structure or ferroelectric Pmc2(1) structure, above 200 K the crystal fluctuates between the two forms. The FPMD are consistent with the coexistence of the two phases at room temperature, which can explain the mixed ferroelectric/antiferroelectric behavior, such as double P-E hysteresis loops, observed experimentally.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据