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<p>This study primarily focuses on examining the structural, electronic, optical, and elastic characteristics of the ternary alloys B<sub>1−x</sub>Ga<sub><i>x</i></sub>Bi. To thoroughly investigate these attributes, we conducted calculations using the “full potential linearized augmented plane wave (FP-LAPW)” method within the framework of “density functional theory (DFT)”. Our approach involved employing “generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential”. Initially, we scrutinized the structural, electronic, optical, and elastic properties of the binary compounds BBi and GaBi. Subsequently, we expanded our analysis to ternary alloys B<sub>1−x</sub>Ga<sub><i>x</i></sub>Bi (<i>x</i> = 0, 0.25, 0.5, 0.75, and 1). Furthermore, we investigated the connection between composition and structure, as well as electrical properties. Interestingly, deviations from linearity were observed in both the bulk modulus (<i>B</i>) and the lattice constant. In addition, the elastic constants obtained confirm the mechanical stability of the studied alloy. We found that the obtained results match with both existing experimental and theoretical data. It has been shown that the ternary alloys B<sub>1−x</sub>Ga<sub>x</sub>Bi are classified as brittle materials, whereas the binary compounds BBi and GaBi are classified as ductile materials.</p>

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First-principles investigation of various properties of B1−xGaxBi ternary alloys (x = 0, 0.25, 0.5, 0.75, and 1)

  • 期刊论文

  • 发表日期：

    2025年1月21日

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  • F. Z. Khelifati,
  • S. Touam,
  • F. Semari,
  • F. Guenfoud,
  • I. Charef,
  • S. Ghemid,
  • H. Meradji,
  • R. Khenata,
  • B. Ul Haq

摘要

This study primarily focuses on examining the structural, electronic, optical, and elastic characteristics of the ternary alloys B1−xGaxBi. To thoroughly investigate these attributes, we conducted calculations using the “full potential linearized augmented plane wave (FP-LAPW)” method within the framework of “density functional theory (DFT)”. Our approach involved employing “generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential”. Initially, we scrutinized the structural, electronic, optical, and elastic properties of the binary compounds BBi and GaBi. Subsequently, we expanded our analysis to ternary alloys B1−xGaxBi (x = 0, 0.25, 0.5, 0.75, and 1). Furthermore, we investigated the connection between composition and structure, as well as electrical properties. Interestingly, deviations from linearity were observed in both the bulk modulus (B) and the lattice constant. In addition, the elastic constants obtained confirm the mechanical stability of the studied alloy. We found that the obtained results match with both existing experimental and theoretical data. It has been shown that the ternary alloys B1−xGaxBi are classified as brittle materials, whereas the binary compounds BBi and GaBi are classified as ductile materials.