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• W2891340210 abstract "We numerically investigate the phase diagram of the giant-piezoelectric $(1ensuremath{-}x)mathrm{Ba}({mathrm{Zr}}_{0.2}{mathrm{Ti}}_{0.8}){mathrm{O}}_{3}ensuremath{-}x({mathrm{Ba}}_{0.7}{mathrm{Ca}}_{0.3}){mathrm{TiO}}_{3}$ system, treating the ions either as classical objects (via classical Monte Carlo or CMC simulations) or quantum mechanically (via path-integral quantum Monte Carlo or PI-QMC simulations). It is found that PI-QMC not only provides a better agreement with available experimental data for the temperature-composition phase diagram, but also leads to the existence of an orthorhombic ground state in a narrow range of composition, unlike CMC that ``only'' yields ground states of rhombohedral or tetragonal symmetry. X-ray powder diffraction experiments are further conducted at 20 K. They confirm the occurrence of a quantum-fluctuation-induced orthorhombic state for some compositions and therefore validate the PI-QMC prediction. The role of quantum effects on the local structure, such as the annihilation of a homogeneous rhombohedral system in favor of an inhomogeneous mixing of orthorhombic and rhombohedral clusters, is also documented and discussed." @default.
• W2891340210 created "2018-09-27" @default.
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• W2891340210 date "2018-09-04" @default.
• W2891340210 modified "2023-10-15" @default.
• W2891340210 title "Quantum-fluctuation-stabilized orthorhombic ferroelectric ground state in lead-free piezoelectric (Ba,Ca)(Zr,Ti)O3" @default.
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• W2891340210 doi "https://doi.org/10.1103/physrevb.98.104101" @default.
• W2891340210 hasPublicationYear "2018" @default.
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