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<p>The study of half-Heusler alloys has captured significant attention in materials science due to their unique electronic and mechanical properties. In this paper, we conducted an in-depth density functional theory (DFT) analysis to explore the half-metallic characteristics of the novel PdFeGa alloy, with particular focus on its band structure and elastic constants. As ternary compounds, half-Heusler alloys have attracted interest due to their versatile properties, which make them suitable for applications in thermoelectrics, spintronics and optoelectronics. Our theoretical investigation into the structural, mechanical, electronic, and magnetic properties of PdFeGa aims to identify stable half-metallic ferromagnets with Curie temperatures exceeding room temperature. PdFeGa exhibits half-metallic ferromagnetism, featuring a high magnetic moment localized at the Fe atom. The compound demonstrates a high Curie temperature and significant spin polarization. To ensure accuracy and convergence, calculations were conducted using the generalized gradient approximation (GGA) for the exchange-correlation potential, along with a dense k-point grid and high-energy cutoff. This DFT study confirms the half-metallic nature of PdFeGa, highlighting its promise for various technological applications.</p>

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Investigation of electronic properties of novel half-Heusler alloys using density functional theory

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Richa Sharma,
  • Suman Gandi,
  • Saidi Reddy Parne

摘要

The study of half-Heusler alloys has captured significant attention in materials science due to their unique electronic and mechanical properties. In this paper, we conducted an in-depth density functional theory (DFT) analysis to explore the half-metallic characteristics of the novel PdFeGa alloy, with particular focus on its band structure and elastic constants. As ternary compounds, half-Heusler alloys have attracted interest due to their versatile properties, which make them suitable for applications in thermoelectrics, spintronics and optoelectronics. Our theoretical investigation into the structural, mechanical, electronic, and magnetic properties of PdFeGa aims to identify stable half-metallic ferromagnets with Curie temperatures exceeding room temperature. PdFeGa exhibits half-metallic ferromagnetism, featuring a high magnetic moment localized at the Fe atom. The compound demonstrates a high Curie temperature and significant spin polarization. To ensure accuracy and convergence, calculations were conducted using the generalized gradient approximation (GGA) for the exchange-correlation potential, along with a dense k-point grid and high-energy cutoff. This DFT study confirms the half-metallic nature of PdFeGa, highlighting its promise for various technological applications.