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First-principles study of the structural and elastic properties of orthorhombic rare-earth aluminates RAlO3 (R = Sm–Lu)

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Abstract

Rare-earth aluminates perovskites (RAlO3) with excellent physical properties and thermodynamic stability have attracted great research interest. We systematically studied the structural, electronic, elastic, and thermal properties of the orthorhombic rare-earth aluminates RAlO3 (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu) by means of density-functional theory (DFT). The optimized lattice parameters and elastic moduli are in agreement with available experimental data. The oxygen octahedral rotation of RAlO3 is found to be effectively controlled by the R3+ ionic radius. The directional elastic parameters, including Young’s modulus, bulk modulus, and shear modulus, as well as Poisson’s ratio, are determined for each of the single crystals. Their theoretical polycrystalline elastic properties, hardness, Debye temperatures, and sound velocities are also discussed. Elastic anisotropy has been explored by various elastic anisotropic indices in both single-crystal and polycrystalline forms. Our results will be beneficial for the practical applications based on RAlO3 perovskites.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant Nos. 52130204, 12074241, 11929401, 12311530675), Science and Technology Commission of Shanghai Municipality (Grant Nos. 22XD1400900, 20501130600, 21JC1402700, 21JC1402600), Key Research Project of Zhejiang Lab (Grant No. 2021PE0AC02), China Postdoctoral Science Foundation (Grant No. 2022M722035), and High-Performance Computing Center, Shanghai Technical Service Center of Science and Engineering Computing, Shanghai University.

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Authors and Affiliations

  1. Department of Physics, International Centre of Quantum and Molecular Structures, School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China

    Zi Ye, Fanhao Jia, Shaowen Xu, David Elliston & Wei Ren

  2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, China

    Haijun Su

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  1. Zi Ye
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Contributions

ZY contributed to conceptualization, data curation, and writing of the original draft. FHJ contributed to visualization, data curation, and writing, reviewing, & editing of the manuscript. SWX contributed to methodology. DE contributed to writing, reviewing, & editing of the manuscript. HJS contributed to funding acquisition. WR contributed to conceptualization, writing, reviewing, & editing of the manuscript, funding acquisition, and project administration.

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Correspondence to Fanhao Jia or Wei Ren.

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Ye, Z., Jia, F., Xu, S. et al. First-principles study of the structural and elastic properties of orthorhombic rare-earth aluminates RAlO3 (R = Sm–Lu). Journal of Materials Research 39, 903–912 (2024). https://doi.org/10.1557/s43578-023-01279-0

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