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<p>We performed a theoretical calculation using the full-potential linearized augmented plane wave (FP-LAPW) method, based on density functional theory (DFT) and implemented in the wien2k program, to study the structural, electronic, and thermoelectric properties of quaternary Heusler alloys LiScXSn (X: Pd and Pt). As exchange and correlation potential, we used two approximations: the generalized gradient approximation associated with the Beck-Johnson modification (mBJ-GGA) and the previously mentioned one with a spin–orbit coupling (SOC) correction, i.e., mBJ-GGA + SOC. Electronic band structures and density of states reveal that LiScXSn (X: Pd and Pt) materials are stable in the non-magnetic (NM) state and in the type 1 structure, and are endowed with dynamic and thermodynamic stability. Furthermore, they possess a semiconducting character, with an indirect band gap. Due to their thermoelectric properties, with ZT figures of merit much better than other quaternary Heusler materials, these materials are eligible for suitable use in the field of thermoelectric devices.</p>

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Optimal thermoelectric performance of quaternary Heusler compounds LiScXSn (X = Pd, Pt): an ab-initio study

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • A. Messaoudi,
  • M. Matougui,
  • S. Haid,
  • B. Bouadjemi,
  • A. Khatar,
  • S. M. Benchikh,
  • H. Bentahar,
  • M. Houari,
  • T. Lantri,
  • S. Bentata

摘要

We performed a theoretical calculation using the full-potential linearized augmented plane wave (FP-LAPW) method, based on density functional theory (DFT) and implemented in the wien2k program, to study the structural, electronic, and thermoelectric properties of quaternary Heusler alloys LiScXSn (X: Pd and Pt). As exchange and correlation potential, we used two approximations: the generalized gradient approximation associated with the Beck-Johnson modification (mBJ-GGA) and the previously mentioned one with a spin–orbit coupling (SOC) correction, i.e., mBJ-GGA + SOC. Electronic band structures and density of states reveal that LiScXSn (X: Pd and Pt) materials are stable in the non-magnetic (NM) state and in the type 1 structure, and are endowed with dynamic and thermodynamic stability. Furthermore, they possess a semiconducting character, with an indirect band gap. Due to their thermoelectric properties, with ZT figures of merit much better than other quaternary Heusler materials, these materials are eligible for suitable use in the field of thermoelectric devices.