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Abstract <p>This study investigates the structural, electronic, elastic, and optical properties of Y<sub><i>x</i></sub>B<sub>1–<i>x</i></sub>As ternary alloys using first-principles calculations based on the well-established full-potential linearized augmented plane-wave (FP-LAPW) method. The equilibrium structural, phase stability, and bulk moduli were analyzed in both zinc blende and NaCl structures. Results show that NaCl is the most stable structure for the YAs (<i>x</i>&#xa0;=&#xa0;1) compound, while other compositions (<i>x</i> = 0, 0.25, 0.50, and 0.75) favor the zinc blende phase, indicating a phase transition near <i>x</i> ≈ 0.79. The electronic properties were predicted using the GGA and modified Becke–Johnson (mBJ) approximations, demonstrating a transition from semiconductor to metallic behavior as yttrium content increases. The alloys exhibit significant bowing in lattice constants and band gaps caused by lattice mismatch and electronic differences between the constituent binaries. Elastic constant calculations reveal a change in mechanical behavior with composition, emphasizing yttrium’s role in tuning the ductility of Y<sub><i>x</i></sub>B<sub>1–<i>x</i></sub>As alloys. Optical properties such as the dielectric function, refractive index, and reflectivity were also examined, showing strong composition-dependent behavior. These findings provide insights for tailoring the properties of Y<sub><i>x</i></sub>B<sub>1–<i>x</i></sub>As compounds for potential optoelectronic applications.</p>

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Ab-Initio Analysis of the Structural, Electronic, Elastic, and Optical Characteristics of YxB1–xAs Alloys Using the FP-LAPW Approach

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • S. Chelli,
  • S. Touam,
  • N. Mounis,
  • F. Guenfoud,
  • A. Douara,
  • H. Meradji,
  • S. Ghemid,
  • R. Khenata,
  • D. Singh,
  • B. Ul Haq,
  • S. Bin Omran

摘要

Abstract

This study investigates the structural, electronic, elastic, and optical properties of YxB1–xAs ternary alloys using first-principles calculations based on the well-established full-potential linearized augmented plane-wave (FP-LAPW) method. The equilibrium structural, phase stability, and bulk moduli were analyzed in both zinc blende and NaCl structures. Results show that NaCl is the most stable structure for the YAs (x = 1) compound, while other compositions (x = 0, 0.25, 0.50, and 0.75) favor the zinc blende phase, indicating a phase transition near x ≈ 0.79. The electronic properties were predicted using the GGA and modified Becke–Johnson (mBJ) approximations, demonstrating a transition from semiconductor to metallic behavior as yttrium content increases. The alloys exhibit significant bowing in lattice constants and band gaps caused by lattice mismatch and electronic differences between the constituent binaries. Elastic constant calculations reveal a change in mechanical behavior with composition, emphasizing yttrium’s role in tuning the ductility of YxB1–xAs alloys. Optical properties such as the dielectric function, refractive index, and reflectivity were also examined, showing strong composition-dependent behavior. These findings provide insights for tailoring the properties of YxB1–xAs compounds for potential optoelectronic applications.