Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B Année : 2023

Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory

Résumé

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 rhombohedral R3c 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. Additionally, the low-frequency phonon modes exhibit zero contribution to the Pockels coefficients of ZrO2 and HfO2 rhombohedral R3m phase.
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hal-03960592 , version 1 (21-04-2023)

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Ali El Boutaybi, Panaghiotis Karamanis, Thomas Maroutian, Sylvia Matzen, Laurent Vivien, et al.. Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory. Physical Review B, 2023, 107 (4), pp.045140. ⟨10.1103/PhysRevB.107.045140⟩. ⟨hal-03960592⟩
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