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Article

The Role of Anharmonicity in (Anti-)Ferroelectric Alkali Niobates

Department of Materials and Earth Sciences, Technische Universität Darmstadt, 64287 Darmstadt, Germany
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Author to whom correspondence should be addressed.
Materials 2025, 18(19), 4593; https://doi.org/10.3390/ma18194593
Submission received: 22 August 2025 / Revised: 28 September 2025 / Accepted: 29 September 2025 / Published: 3 October 2025
(This article belongs to the Section Energy Materials)

Abstract

NaNbO3 (NN), known for the complexity of its phase transition sequence, is antiferroelectric (AFE) at room temperature, while both LiNbO3 (LN) and KNbO3 (KN) are ferroelectric (FE). The origin of ferroelectricity in ABO3 perovskites is believed to lie in the B-O hybridization, but the origin of antiferroelectricity remains unclear. Recent ab initio studies have shown that the same B-O hybridization is necessary in AFE and proposed an additional, anharmonic contribution to the potential of the A-site atom as the crucial difference between FE and AFE perovskites. We used structure factors obtained from X-ray diffraction experiments in combination with the Maximum Entropy Method to obtain electron densities for LN, KN, and NN and identify differences in their bonding behavior. We present experimental evidence for anharmonic A-site contributions of varying strength in alkali niobates, pointing at a new path for the design of (anti-)ferroelectric materials.
Keywords: antiferroelectric; anharmonic; niobate; electron density; perovskite antiferroelectric; anharmonic; niobate; electron density; perovskite

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MDPI and ACS Style

Carstensen, L.; Donner, W. The Role of Anharmonicity in (Anti-)Ferroelectric Alkali Niobates. Materials 2025, 18, 4593. https://doi.org/10.3390/ma18194593

AMA Style

Carstensen L, Donner W. The Role of Anharmonicity in (Anti-)Ferroelectric Alkali Niobates. Materials. 2025; 18(19):4593. https://doi.org/10.3390/ma18194593

Chicago/Turabian Style

Carstensen, Leif, and Wolfgang Donner. 2025. "The Role of Anharmonicity in (Anti-)Ferroelectric Alkali Niobates" Materials 18, no. 19: 4593. https://doi.org/10.3390/ma18194593

APA Style

Carstensen, L., & Donner, W. (2025). The Role of Anharmonicity in (Anti-)Ferroelectric Alkali Niobates. Materials, 18(19), 4593. https://doi.org/10.3390/ma18194593

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