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Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride

Author

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  • Roman Lucrezi

    (Graz University of Technology)

  • Pedro P. Ferreira

    (Graz University of Technology
    Universidade de São Paulo, Escola de Engenharia de Lorena, DEMAR)

  • Markus Aichhorn

    (Graz University of Technology)

  • Christoph Heil

    (Graz University of Technology)

Abstract

In this work, we resolve conflicting experimental and theoretical findings related to the dynamical stability and superconducting properties of $$Fm\bar{3}m$$ F m 3 ¯ m -LuH3, which was recently suggested as the parent phase harboring room-temperature superconductivity at near-ambient pressures. Including temperature and quantum anharmonic lattice effects in our calculations, we demonstrate that the theoretically predicted structural instability of the $$Fm\bar{3}m$$ F m 3 ¯ m phase near ambient pressures is suppressed for temperatures above 200 K. We provide a p–T phase diagram for stability up to pressures of 6 GPa, where the required temperature for stability is reduced to T > 80 K. We also determine the superconducting critical temperature Tc of $$Fm\bar{3}m$$ F m 3 ¯ m -LuH3 within the Migdal-Eliashberg formalism, using temperature- and quantum-anharmonically-corrected phonon dispersions, finding that the expected Tc for electron-phonon mediated superconductivity is in the range of 50–60 K, i.e., well below the temperatures required to stabilize the lattice. When considering moderate doping based on rigidly shifting the Fermi level, Tc decreases for both hole and electron doping. Our results thus provide evidence that any observed room-temperature superconductivity in pure or doped $$Fm\bar{3}m$$ F m 3 ¯ m -LuH3, if confirmed, cannot be explained by a conventional electron-phonon mediated pairing mechanism.

Suggested Citation

  • Roman Lucrezi & Pedro P. Ferreira & Markus Aichhorn & Christoph Heil, 2024. "Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride," Nature Communications, Nature, vol. 15(1), pages 1-7, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-023-44326-4
    DOI: 10.1038/s41467-023-44326-4
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    1. Pedro P. Ferreira & Lewis J. Conway & Alessio Cucciari & Simone Cataldo & Federico Giannessi & Eva Kogler & Luiz T. F. Eleno & Chris J. Pickard & Christoph Heil & Lilia Boeri, 2023. "Search for ambient superconductivity in the Lu-N-H system," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    2. Xiangzhuo Xing & Chao Wang & Linchao Yu & Jie Xu & Chutong Zhang & Mengge Zhang & Song Huang & Xiaoran Zhang & Yunxian Liu & Bingchao Yang & Xin Chen & Yongsheng Zhang & Jiangang Guo & Zhixiang Shi & , 2023. "Observation of non-superconducting phase changes in nitrogen doped lutetium hydrides," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    3. Xue Ming & Ying-Jie Zhang & Xiyu Zhu & Qing Li & Chengping He & Yuecong Liu & Tianheng Huang & Gan Liu & Bo Zheng & Huan Yang & Jian Sun & Xiaoxiang Xi & Hai-Hu Wen, 2023. "Absence of near-ambient superconductivity in LuH2±xNy," Nature, Nature, vol. 620(7972), pages 72-77, August.
    4. Ion Errea & Francesco Belli & Lorenzo Monacelli & Antonio Sanna & Takashi Koretsune & Terumasa Tadano & Raffaello Bianco & Matteo Calandra & Ryotaro Arita & Francesco Mauri & José A. Flores-Livas, 2020. "Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride," Nature, Nature, vol. 578(7793), pages 66-69, February.
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    1. Cesare Tresca & Pietro Maria Forcella & Andrea Angeletti & Luigi Ranalli & Cesare Franchini & Michele Reticcioli & Gianni Profeta, 2024. "Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity," Nature Communications, Nature, vol. 15(1), pages 1-7, December.

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