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Phase stability, electronic and local structures of Li-doped (K,Na)NbO3 under hydrostatic pressure from first principles calculation

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Abstract

Despite the promising potential to replace Pb-based ferroelectric materials, potassium sodium niobate-based ceramics retain one critical drawback, namely, the temperature sensitivity which is considered the most challenging in practical applications. It has been proposed that the formation of a phase boundary rhombohedral–tetragonal (R–T) can stabilize the temperature dependence of this material. External factors such as thermal, electrical, magnetic and mechanical fields can induce structural phase transition and influence the piezoelectric and ferroelectric responses. In this study, the electronic and local structures of (Li,Na,K)NbO3 (KNLN) under hydrostatic pressure were investigated using first principles calculations within the generalized-gradient approximation. It is revealed that the internal stress presented in the KNLN ceramic due to the ionic size difference among the A-cation favors the formation of the tetragonal phase in ambient conditions. When the material is subjected to external pressure, the denser orthorhombic phase is more preferable at around 5.85 GPa and the rhombohedral phase at around 7.20 GPa. The bond strength and bandgap decrease, because the electronic charge density and electronic interaction are amplified. In addition, we observed the octahedral rotation signifying the lattice distortion for the tetragonal phase, while the inter-plane tilting takes over in other phases at high pressure.

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Structural data and ionic coordinates from this study are deposited in the Figshare repository [https://doi.org/10.6084/m9.figshare.21557232.v3]. All other data are available from the authors upon request.

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Acknowledgements

We wish to acknowledge the financial support of the Science Achievement Scholarship of Thailand (SAST) (P.M.) and the Department of Physics, Mahidol University. Computational resources were provided by Thailand’s National e-Science Infrastructure Consortium. We would like to thank T. Cheiwchanchamnangij and K. Tivakornsasithorn for useful suggestions and discussion. Figure 8 were generated using the VESTA visualization package [33].

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  1. Department of Physics, Faculty of Science, Mahidol University, Bangkok, 10400, Thailand

    P. Metta, P. Sae-Fu, W. Thammada & M. Suewattana

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The authors confirm the contribution to the paper as follow: MS devised the project, the main conceptual idea and proof outline. PM and MS performed analytical and numerical simulations. WT and PS-F contributed to the interpretation of the results. PM, PS-F and MS wrote the manuscript. All authors contributed to the design and implementation of the research, read and approved the final manuscript.

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Metta, P., Sae-Fu, P., Thammada, W. et al. Phase stability, electronic and local structures of Li-doped (K,Na)NbO3 under hydrostatic pressure from first principles calculation. Appl. Phys. A 129, 280 (2023). https://doi.org/10.1007/s00339-023-06520-5

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