Journal
PHYSICAL REVIEW B
Volume 97, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.224104
Keywords
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Funding
- 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)
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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.
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