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Abstract <p>The structural, electronic, optical, and elastic properties of BAs<sub><i>x</i></sub>P<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(_{{1 - x}}\)</EquationSource> <!--PhysChA2570322Guenfoud-m1--> </InlineEquation> alloys in the zinc-blende structure have been investigated using the full potential linearized augmented plane wave (FP-LAPW) method, based on density functional theory (DFT) and implemented in the WIEN2K code. The structural and elastic properties were studied using the Wu and Cohen generalized gradient approximation (WC-GGA) to treat the exchange-correlation potential. Additionally, the modified Becke-Johnson potential (mBJ) was employed to calculate the electronic and optical properties. The variation of equilibrium lattice constants, bulk modulus, and minimum energy gap as a function of arsenic concentration, with <i>x</i> ranging from 0 to 1, was examined. Furthermore, the elastic properties, including elastic constants, brittleness, and ductility of BAs<sub><i>x</i></sub>P<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(_{{1 - x}}\)</EquationSource> <!--PhysChA2570322Guenfoud-m2--> </InlineEquation>, were also calculated in this work.</p>

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Study of the Structural, Elastic, Electronic, and Optical Properties of BAsxP1–x Ternary Alloys

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • F. Guenfoud,
  • S. Touam,
  • N. Mounis,
  • S. Drablia,
  • F. Chouit,
  • S. Chelli,
  • M. Gacem,
  • H. Meradji,
  • S. Ghemid

摘要

Abstract

The structural, electronic, optical, and elastic properties of BAsxP \(_{{1 - x}}\) alloys in the zinc-blende structure have been investigated using the full potential linearized augmented plane wave (FP-LAPW) method, based on density functional theory (DFT) and implemented in the WIEN2K code. The structural and elastic properties were studied using the Wu and Cohen generalized gradient approximation (WC-GGA) to treat the exchange-correlation potential. Additionally, the modified Becke-Johnson potential (mBJ) was employed to calculate the electronic and optical properties. The variation of equilibrium lattice constants, bulk modulus, and minimum energy gap as a function of arsenic concentration, with x ranging from 0 to 1, was examined. Furthermore, the elastic properties, including elastic constants, brittleness, and ductility of BAsxP \(_{{1 - x}}\) , were also calculated in this work.