Remarkable piezoelectricity of perovskite RbNbO3 predicted using molecular dynamics

Azuma H, Takahashi Y, Ogata S, Kobayashi R, Uranagase M, Wendler F, Yamamoto A (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Materials Letters Elsevier

Book Volume: 412

Article Number: 140436

DOI: 10.1016/j.matlet.2026.140436

Abstract

Experimental observations of synthesized perovskite-type RbNbO3 have revealed a unique temperature-driven structural phase transition accompanied by an almost 40% c/a-ratio change in tetragonal crystal system, suggesting the potential for a high mechanical response. However, theoretical investigations into RbNbO3 remain scarce and are limited to a few first-principles studies at zero temperature. In this work, we employ shell-model molecular dynamics simulations to investigate the finite-temperature behavior of RbNbO3. Our model reproduces the phase transitions of an ideal single crystal of RbNbO3. We evaluated the dielectric permittivity and piezoelectric coefficients of RbNbO3 and, for comparison, those of KNbO3. The piezoelectric strain coefficient along the c-axis of tetragonal RbNbO3 reached 500 pm/V, which was 6.4 times higher than that of KNbO3. Moreover, its electromechanical coupling coefficient, an indicator of the energy conversion efficiency, was higher. The proposed shell model enables theoretical predictions of the exceptional piezoelectric response of RbNbO3 and highlights its potential as a lead-free piezoelectric material.

Authors with CRIS profile

Frank Wendler Lehrstuhl für Werkstoffsimulation

Involved external institutions

Nagoya Institute of Technology / 名古屋工業大学 Nagoya Kōgyō Daigaku JP Japan (JP) RIKEN Center for Biosystems Dynamics Research JP Japan (JP) Shibaura Institute of Technology / 芝浦工業大学 JP Japan (JP)

How to cite

APA:

Azuma, H., Takahashi, Y., Ogata, S., Kobayashi, R., Uranagase, M., Wendler, F., & Yamamoto, A. (2026). Remarkable piezoelectricity of perovskite RbNbO3 predicted using molecular dynamics. Materials Letters, 412. https://doi.org/10.1016/j.matlet.2026.140436

MLA:

Azuma, Hikaru, et al. "Remarkable piezoelectricity of perovskite RbNbO3 predicted using molecular dynamics." Materials Letters 412 (2026).

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