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Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
preprintposted on 2023-01-10, 02:52 authored by Ali El Boutaybi, Panagiotis Karamanis, Thomas Maroutian, Sylvia Matzen, Laurent Vivien, Philippe Lecoeur, Michel Rérat
We report the Pockels electro-optic properties of ZrO2 and HfO2 orthorhombic Pbc21 and rhombohedral R3m ferroelectric phases, and we compare them to the well-known LiNbO3 Pockels material from density functional theory calculations using the CRYSTAL suite of programs. Specifically, three essential processes are explicitly investigated: The electronic, the ionic (or vibrational), and the piezoelectric contributions. Our calculations reveal that the ionic part coming from the low frequency phonon modes contributes the most to the electro-optic coefficients of rhombohedral LiNbO3 and of orthorhombic ZrO2 and HfO2. While these low-frequency modes show zero contribution to Pockels coefficients for the rhombohedral phase of the latter compounds.