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<p>This study presents a detailed first-principles investigation of the structural, elastic, electronic, and optical properties of the half-Heusler (HH) compounds CaSiSr and CaSiBa, using density functional theory (DFT) within the full-potential linearized augmented plane-wave (FP-LAPW) method, as implemented in WIEN2K. The structural and elastic properties are meticulously evaluated using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), yielding results in strong agreement with established literature benchmarks. The calculated elastic constants satisfy the mechanical stability criteria, confirming the structural robustness of these materials while indicating a predominantly ductile nature. Electronic structure calculations, refined through the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential, reveal semiconducting behavior, with indirect bandgaps of approximately 1.1&#xa0;eV for CaSiSr and 0.96&#xa0;eV for CaSiBa. Optical properties are characterized by pronounced ultraviolet absorption, highlighting the suitability of these materials for high-performance optoelectronic applications.</p>

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Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年6月28日

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  • M. Agouri,
  • A. Abbassi,
  • S. Taj,
  • B. Manaut,
  • A. Dutta,
  • Hanan A. Althobaiti,
  • M. S. Al-Buriahi

摘要

This study presents a detailed first-principles investigation of the structural, elastic, electronic, and optical properties of the half-Heusler (HH) compounds CaSiSr and CaSiBa, using density functional theory (DFT) within the full-potential linearized augmented plane-wave (FP-LAPW) method, as implemented in WIEN2K. The structural and elastic properties are meticulously evaluated using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), yielding results in strong agreement with established literature benchmarks. The calculated elastic constants satisfy the mechanical stability criteria, confirming the structural robustness of these materials while indicating a predominantly ductile nature. Electronic structure calculations, refined through the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential, reveal semiconducting behavior, with indirect bandgaps of approximately 1.1 eV for CaSiSr and 0.96 eV for CaSiBa. Optical properties are characterized by pronounced ultraviolet absorption, highlighting the suitability of these materials for high-performance optoelectronic applications.