2017
DOI: 10.1063/1.5003630
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Unusual soft mode dynamics in ferroelectric PbTiO3 nanowire under different mechanical boundary conditions

Abstract: First-principles-based atomistic simulations are used to investigate equilibrium phases and soft mode dynamics in ultrathin ferroelectric PbTiO3 nanowire with poor surface charge compensation subjected to a wide range of mechanical boundary conditions. The presence of the depolarizing field along the nanowire's transverse directions leads to the appearance of a unique high-frequency hard phonon mode that can be used to characterize electrical boundary conditions. This mode is insensitive to the mechanical load… Show more

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Cited by 5 publications
(8 citation statements)
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“…In fact, our computational results suggest that at the point of the phase switching the discontinuous changes in the polarization and strain are likely to lead to the divergence of both coefficients. Note that the same FC phase was reported as the equilibrium phase of the nanowire under the uniaxial compression …”
mentioning
confidence: 55%
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“…In fact, our computational results suggest that at the point of the phase switching the discontinuous changes in the polarization and strain are likely to lead to the divergence of both coefficients. Note that the same FC phase was reported as the equilibrium phase of the nanowire under the uniaxial compression …”
mentioning
confidence: 55%
“…Piezoelectric and ferroelectric nanowires often exhibit properties that are not accessible in bulk. Some examples include anomalous coupling of light into the ferroelectric nanowire, enhanced Curie temperature, hardening of the soft modes, enhanced energy conversion and storage, unusual phase transitions, phases, and morphotropic phase boundary …”
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confidence: 99%
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