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<p>Half-Heusler compounds have garnered significant attention as versatile materials for an array of practical applications, including photoconductive devices, optoelectronic and spintronics. Current study aims to investigate the structural, electronic, phononic, optoelectronic and physio-mechanical properties of LiZnZ half-Heusler compounds. The density functional theory (DFT) based VASP and WIEN2k packages have been utilized. To treat the semi-conducting features three potential schemes (GGA, WC, TB-mBJ) have been incorporated. The computed elastic constants and phonon band structures of fully relaxed unit cell substantiate the mechanical and dynamically stability of compounds. Electronic attributes reflects that the variation in band gaps of LiZnSb compound has been observed with GGA (0.540&#xa0;eV), WC (0.439&#xa0;eV) and mBJ (1.417&#xa0;eV) potential schemes while no effect of distinct potentials has been noticed on the behavior of LiZnBi compound. Moreover, the effect of pressure on the electronic and mechanical properties has been elaborated. The computed site effective charges via Mulliken and Loewdin schemes along with the crystal orbital Hamilton population analysis have been elucidated. The valence electronic charge density distribution has been analyzed by computing isosurface plots of electron localization function at valence band maxima and conduction band minima. The computed optical properties have been discussed with substantial details.</p>

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Comprehensive and comparative density functional theory based study of LiZnZ (Z = Sb, Bi) compounds via GGA, WC and mBJ schemes

  • 期刊论文

  • 发表日期：

    2025年6月15日

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  • Fareeha Fatima,
  • Ambreen Kalsoom,
  • Qura Tul Ain,
  • Ishfaq Fareed,
  • Mohamed Ben Ammar,
  • Memoona Mehmood,
  • Muhammad Nasir Rasul

摘要

Half-Heusler compounds have garnered significant attention as versatile materials for an array of practical applications, including photoconductive devices, optoelectronic and spintronics. Current study aims to investigate the structural, electronic, phononic, optoelectronic and physio-mechanical properties of LiZnZ half-Heusler compounds. The density functional theory (DFT) based VASP and WIEN2k packages have been utilized. To treat the semi-conducting features three potential schemes (GGA, WC, TB-mBJ) have been incorporated. The computed elastic constants and phonon band structures of fully relaxed unit cell substantiate the mechanical and dynamically stability of compounds. Electronic attributes reflects that the variation in band gaps of LiZnSb compound has been observed with GGA (0.540 eV), WC (0.439 eV) and mBJ (1.417 eV) potential schemes while no effect of distinct potentials has been noticed on the behavior of LiZnBi compound. Moreover, the effect of pressure on the electronic and mechanical properties has been elaborated. The computed site effective charges via Mulliken and Loewdin schemes along with the crystal orbital Hamilton population analysis have been elucidated. The valence electronic charge density distribution has been analyzed by computing isosurface plots of electron localization function at valence band maxima and conduction band minima. The computed optical properties have been discussed with substantial details.