Electro-optic properties of ZrO2 , HfO2 , and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory - Université de Pau et des Pays de l'Adour 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.
Fichier principal
Vignette du fichier
2209.12536.pdf (427.17 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03960592 , version 1 (21-04-2023)

Identifiants

Citer

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⟩
39 Consultations
91 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More