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Abstract <p>At present, systematic research on SbH<sub>x</sub> is still relatively limited, and its high-pressure phase structure, electronic properties, and electron–phonon coupling mechanism have not been fully revealed. Based on first-principles calculations, this paper respectively studies the structure, electronic properties, superconducting transition temperature <i>T</i><sub><i>C</i></sub>, and electron–phonon coupling of SbH and SbH<sub>4</sub>. By calculating their Mulliken bond charge analysis and electron density difference, it was known that the bonding between Sb atoms and H atoms in SbH and SbH<sub>4</sub> is different. The electron–phonon coupling and superconducting properties under a stable structure were further calculated. The electron–phonon coupling constant <i>λ</i> of the <i>Pnma</i> phase SbH at 200 GPa is 0.52, and the predicted superconducting transition temperature <i>T</i><sub><i>C</i></sub> is 10.7&#xa0;K. In addition, the <i>T</i><sub><i>C</i></sub> of SbH<sub>4</sub> in the <i>P</i>6<sub>3</sub>/<i>mmc</i> phase at 150 GPa is approximately 99&#xa0;K.</p> Computational method <p>All calculations are based on density functional theory (DFT), which is implemented in the CASTEP software and the Quantum Espresso (QE) open-source package. The pseudo-potential is adopted by the norm-conserving, and in the local generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof method employs the exchange–correlation function.</p>

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The high-pressure superconductivity of SbH and SbH4

  • 期刊论文

  • 发表日期：

    2026年5月6日

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  • Yong-Yi Lin,
  • Zhi-Yuan Qiu,
  • Zheng-Tang Liu

摘要

Abstract

At present, systematic research on SbHx is still relatively limited, and its high-pressure phase structure, electronic properties, and electron–phonon coupling mechanism have not been fully revealed. Based on first-principles calculations, this paper respectively studies the structure, electronic properties, superconducting transition temperature TC, and electron–phonon coupling of SbH and SbH4. By calculating their Mulliken bond charge analysis and electron density difference, it was known that the bonding between Sb atoms and H atoms in SbH and SbH4 is different. The electron–phonon coupling and superconducting properties under a stable structure were further calculated. The electron–phonon coupling constant λ of the Pnma phase SbH at 200 GPa is 0.52, and the predicted superconducting transition temperature TC is 10.7 K. In addition, the TC of SbH4 in the P63/mmc phase at 150 GPa is approximately 99 K.

Computational method

All calculations are based on density functional theory (DFT), which is implemented in the CASTEP software and the Quantum Espresso (QE) open-source package. The pseudo-potential is adopted by the norm-conserving, and in the local generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof method employs the exchange–correlation function.