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Abstract <p>In order to simulate the structural, electronic, optical and elastic properties of the ternary alloys YBi<sub>1–<i>x</i></sub>P<sub><i>x</i></sub> as a function of phosphorus concentration in the sodium chloride (NaCl) phase, we employed the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, as implemented in the WIEN2K simulator. The potentials were obtained using the advanced Wu–Cohen generalized gradient (WC-GGA) and modified Becke–Johnson (mBJ) approximations. For the parent compounds YBi and YP, our calculated structural, electronic, and elastic properties align well with existing experimental and theoretical data. Furthermore, we reported and analyzed some predicted results about the ternary alloys YBi<sub>1–<i>x</i></sub>P<sub><i>x</i></sub> including lattice constant, bulk modulus, band structure, real and imaginary parts of the dielectric function, elastic constants, shear modulus, anisotropy factor and Young’s modulus.</p>

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Ab Initio Calculation of Structural, Electronic, Optical, and Elastic Properties of the Ternary Alloy YBi1–xPx with Their Binary Compounds YBi and YP

  • 期刊论文

  • 发表日期：

    2025年3月6日

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  • I. Charef,
  • S. Touam,
  • A. Boumaza,
  • N. Mounis,
  • F. Z. Khelifati,
  • M. Gacem,
  • I. Bendjedide,
  • H. Meradji,
  • S. Ghemid

摘要

Abstract

In order to simulate the structural, electronic, optical and elastic properties of the ternary alloys YBi1–xPx as a function of phosphorus concentration in the sodium chloride (NaCl) phase, we employed the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, as implemented in the WIEN2K simulator. The potentials were obtained using the advanced Wu–Cohen generalized gradient (WC-GGA) and modified Becke–Johnson (mBJ) approximations. For the parent compounds YBi and YP, our calculated structural, electronic, and elastic properties align well with existing experimental and theoretical data. Furthermore, we reported and analyzed some predicted results about the ternary alloys YBi1–xPx including lattice constant, bulk modulus, band structure, real and imaginary parts of the dielectric function, elastic constants, shear modulus, anisotropy factor and Young’s modulus.