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<p>Using the Wien2k code, comprehensive first-principles calculations on the half-Heusler (HH) compounds MgSrPb and MgSrSi provide valuable insights into their structural, electronic, and optical properties. The most stable structural phase of MgSrPb and MgSrSi was identified through volume optimization using the Birch–Murnaghan equation of state. The study reveals that MgSrPb and MgSrSi are nonmagnetic semiconductors with a modest band gap of approximately 0.6&#xa0;eV. Significantly, the optical conductivity and absorption peaks occur in the visible spectrum, making these materials promising candidates for optical and electronic applications due to their stable nonmagnetic semiconductor characteristics. The mechanical stability of these compounds, confirmed by their elastic constants, further underscores their suitability for practical applications. Additionally, the analysis of electronic band structures provides crucial information about their potential performance in various optoelectronic devices.</p>

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First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

  • 期刊论文

  • 发表日期：

    2025年1月13日

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  • Junaid Khan,
  • Ashim Dutta,
  • T. Mundad,
  • Imed Boukhris,
  • M. S. Al-Buriahi,
  • Hind Adawi

摘要

Using the Wien2k code, comprehensive first-principles calculations on the half-Heusler (HH) compounds MgSrPb and MgSrSi provide valuable insights into their structural, electronic, and optical properties. The most stable structural phase of MgSrPb and MgSrSi was identified through volume optimization using the Birch–Murnaghan equation of state. The study reveals that MgSrPb and MgSrSi are nonmagnetic semiconductors with a modest band gap of approximately 0.6 eV. Significantly, the optical conductivity and absorption peaks occur in the visible spectrum, making these materials promising candidates for optical and electronic applications due to their stable nonmagnetic semiconductor characteristics. The mechanical stability of these compounds, confirmed by their elastic constants, further underscores their suitability for practical applications. Additionally, the analysis of electronic band structures provides crucial information about their potential performance in various optoelectronic devices.