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Isostructural phase transition and tunable electrical properties of LaI3 under compression

Yinqiao Hao1,2,*, Yao Sun2,*, Hanyu Liu2,*, Chuanheng Ma2, Hefei Li2, Dongdong Li2, Hongbo Wang1,†, Mi Zhou2,‡, and Guangtao Liu2,§

  • *These authors contributed equally to this work.
  • †Contact author: whb2477@jlu.edu.cn
  • ‡Contact author: mzhou@jlu.edu.cn
  • §Contact author: liuguangtao@jlu.edu.cn
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Phys. Rev. Research 7, 043143 – Published 10 November, 2025

DOI: https://doi.org/10.1103/y5bc-l2sj

Abstract

LaI3 has emerged as a promising scintillator due to its relatively small band gap. While some studies have explored various dopants to enhance its performance, there remains significant room for optimization, highlighting the importance of further understanding and tuning the intrinsic characteristics of LaI3. In this work, the crystal structure and properties of LaI3 are extensively investigated under high pressure up to 50 GPa. The ambient layered Cmcm-LaI3 is found to undergo an unexpected isostructural phase transition at ∼11 GPa, characterized by an anomalous change in the ratio of the a to b lattice parameters. This transition is further supported by Raman spectroscopy, electrical transport measurements, and first-principles calculations. Additionally, ultraviolet-visible absorption experiments indicate that the band gap of LaI3 gradually narrows and tends toward closure, eventually leading to a metallic state at 37 GPa. This work uncovers an interesting second-order phase transition among lanthanide halides, providing new insights into the fundamental behavior of LaI3 under high pressure.

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Phys. Rev. Research 7, 043143– Published 10 November, 2025
  • Received 9 November 2024
  • Accepted 27 August 2025
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