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<p>In this study, we conducted a comprehensive investigation of the structural, elastic, thermodynamic, electronic behavior, magnetism, thermoelectric performance, and superconducting properties of HoAs and HoSb alloys using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method in the WIEN2k code. Due to the presence of heavy elements, spin–orbit coupling (SOC) effects were explicitly incorporated into all computations. Our findings reveal that the antiferromagnetic type-III phase is the most stable magnetic configuration for both compounds. Through full analysis, we demonstrate that HoAs and HoSb exhibit promising properties suitable for various technological applications. Moreover, we highlight a significant influence of hydrostatic pressure on the topological properties, which induces a phase transition from trivial to nontrivial semimetal for both compounds. Pressure also enhances their superconducting properties, increasing the critical temperature T<sub>c</sub> from 1.5&#xa0;K to 2.62&#xa0;K and from 1.23&#xa0;K to 2.53&#xa0;K for HoAs and HoSb, respectively.</p>

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First-Principles Investigation of Pressure Effects on the Topological, Thermoelectric, and Superconducting Properties of HoAs and HoSb

  • 期刊论文

  • 发表日期：

    2025年9月8日

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  • Mahdi Abane,
  • Mokhtar Elchikh,
  • Soumia Bahlouli,
  • Said Hiadsi

摘要

In this study, we conducted a comprehensive investigation of the structural, elastic, thermodynamic, electronic behavior, magnetism, thermoelectric performance, and superconducting properties of HoAs and HoSb alloys using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method in the WIEN2k code. Due to the presence of heavy elements, spin–orbit coupling (SOC) effects were explicitly incorporated into all computations. Our findings reveal that the antiferromagnetic type-III phase is the most stable magnetic configuration for both compounds. Through full analysis, we demonstrate that HoAs and HoSb exhibit promising properties suitable for various technological applications. Moreover, we highlight a significant influence of hydrostatic pressure on the topological properties, which induces a phase transition from trivial to nontrivial semimetal for both compounds. Pressure also enhances their superconducting properties, increasing the critical temperature Tc from 1.5 K to 2.62 K and from 1.23 K to 2.53 K for HoAs and HoSb, respectively.