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Piezoelectricity and Related Properties in Orthorhombic Cadmium Diiodate

Abstract : We report a complete investigation of the structural, electronic, vibrational, elastic and piezoelectric properties of the P2 1 2 1 2 1 orthorhombic phase in cadmium diiodate (δ-Cd(IO 3) 2) by combining experiments and first-principles based calculations. We revisited the nature of the electronic band gap and suggest an indirect band gap with a value of 4.6 eV. The infrared and Raman responses were measured and the different phonon modes assigned. To date, the δ-Cd(IO 3) 2 piezoelectric response remains unknown. We reported the different mechanisms involved in its piezoelectric response from the density functional perturbation theory. The highest value of the piezoelectric-stress and piezoelectric-strain constants in the zero Kelvin limit is predicted for e 41 =-0.27 C/m 2 and d 41 =-10.32 pC/N. These sizable values associated with the thermal stability (no phase transition up to the thermal decomposition at 550°C) and a relative large electronic band gap make δ-Cd(IO 3) 2 a potential candidate for piezoelectric applications.
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https://hal.umontpellier.fr/hal-03759175
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Submitted on : Tuesday, August 23, 2022 - 6:49:58 PM
Last modification on : Wednesday, October 12, 2022 - 4:00:04 AM
Long-term archiving on: : Thursday, November 24, 2022 - 6:57:05 PM

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H. Azeroual, J.-L. Bantignies, L. Alvarez, D. Maurin, D. Granier, et al.. Piezoelectricity and Related Properties in Orthorhombic Cadmium Diiodate. Journal of Materials Chemistry C, 2022, 10 (25), pp.9499-9511. ⟨10.1039/D2TC00769J⟩. ⟨hal-03759175⟩

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