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PreprintarXiv licencearXiv

Pressure-Induced Phase Transition and Superconducting Properties of LiPdH2: A First-Principles Study

  • Zahra Alizadeh
  • Yue-Wen Fang
  • M. R. Mohammadizadeh
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Abstract

We present a detailed first-principles investigation of the superconducting hydride LiPdH2, focusing on the competition between its tetragonal P4/mmm and rhombohedral R3̅m phases. Our results reveal a pressure-induced phase transition near 220 GPa, where R3̅m overtakes P4/mmm in thermodynamic stability. The R3̅m phase is predicted to be superconducting, with Tc values of up to 46 K in the harmonic approximation and 28 K at the anharmonic level. In contrast, although the P4/mmm phase is stable up to 200 GPa, it maintains a more rigid electronic character with weaker hydrogen involvement, resulting in lower superconducting performance. Ionic quantum and anharmonic effects play a decisive role in stabilizing P4/mmm and shaping its superconducting properties, whereas these effects diminish rapidly with pressure. These findings highlight the interplay between structural stability, hydrogen orbital activity, and quantum effect in optimizing the superconductivity of hydrogen-based superconductors.

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Cite

BibTeXRIS
BibTeX
@misc{alizadeh2026pressureinduced,
  title = {{Pressure-Induced Phase Transition and Superconducting Properties of LiPdH$_2$: A First-Principles Study}},
  author = {Zahra Alizadeh and Yue-Wen Fang and M. R. Mohammadizadeh},
  howpublished = {arXiv},
  year = {2026},
  month = nov,
  doi = {10.48550/arxiv.2611.07989},
  eprint = {2611.07989},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2611.07989},
}
RIS
TY  - UNPB
TI  - Pressure-Induced Phase Transition and Superconducting Properties of LiPdH_2: A First-Principles Study
AU  - Zahra Alizadeh
AU  - Yue-Wen Fang
AU  - M. R. Mohammadizadeh
PY  - 2026
DA  - 2026/11/05
PB  - arXiv
DO  - 10.48550/arxiv.2611.07989
UR  - https://arxiv.org/abs/2611.07989
AB  - We present a detailed first-principles investigation of the superconducting hydride LiPdH_2, focusing on the competition between its tetragonal P4/mmm and rhombohedral R3̅m phases. Our results reveal a pressure-induced phase transition near 220 GPa, where R3̅m overtakes P4/mmm in thermodynamic stability. The R3̅m phase is predicted to be superconducting, with T_c values of up to 46 K in the harmonic approximation and 28 K at the anharmonic level. In contrast, although the P4/mmm phase is stable up to 200 GPa, it maintains a more rigid electronic character with weaker hydrogen involvement, resulting in lower superconducting performance. Ionic quantum and anharmonic effects play a decisive role in stabilizing P4/mmm and shaping its superconducting properties, whereas these effects diminish rapidly with pressure. These findings highlight the interplay between structural stability, hydrogen orbital activity, and quantum effect in optimizing the superconductivity of hydrogen-based superconductors.
ER  -