非全计量 Zr(x)Ti(1-x)IrSb 半休斯勒合金的理论见解:第一原理计算。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-11-01 DOI:10.1088/1361-648X/ad899b
Mohammed Hadbi, Kamel Demmouche, Djallal Eddine Mellah, Jose Coutinho
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引用次数: 0

摘要

本研究从理论上探讨了非计量 Zr_{x}Ti_{1-x}IrSb(x = 0, 0.0625, 0.1875, 0.25, 0.50, 0.75, 1)化合物的相稳定性、电子和光学特性。通过第一原理计算,我们探索了不同的 Zr 和 Ti 浓度如何调整这些半赫斯勒合金的电子和光学特性。我们使用维也纳 Ab initio 仿真软件包 (VASP) 中的 GGA-PBE 和 Meta-GGA-SCAN 近似方法对结构、光学和电子特性进行了细致的分析。我们还使用 Phonopy 软件包评估了这些化合物的动态稳定性。我们的研究结果表明,这些合金表现出具有可调带隙的半导体行为,而且它们的光学特性在不同成分中表现出显著的差异,尤其是在可见光范围内。这些化合物还表现出强大的动态稳定性,表明它们具有在电子和光电设备中实际应用的潜力。这些结果突出了 Zr_{x}Ti_{1-x}IrSb 合金的多功能性,并彰显了它们在下一代技术中的应用前景。
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Theoretical insights into off-stoichiometric Zr(x)Ti(1-x)IrSb half-Heusler alloys: a first principle calculations.

This study presents a theoretical investigation into the phase stability, electronic, and optical properties of off-stoichiometricZrxTi1-xIrSb(x= 0, 0.0625, 0.1875, 0.25, 0.50, 0.75, 1) compounds. Using first-principles calculations, we explore how varying Zr and Ti concentrations can tune the electronic and optical properties of these half-Heusler alloys. The Structural, optical, and electronic properties were meticulously analyzed with both the GGA-PBE and Meta-GGA-SCAN approximations, as implemented in the ViennaAb initioSimulation Package (VASP). The dynamical stability of these compounds was assessed using the Phonopy package. Our findings reveal that these alloys exhibit semiconductor behavior with tunable band gaps, and their optical properties show significant variation across different compositions, particularly in the visible light range. The compounds also demonstrate robust dynamical stability, indicating their potential for practical applications in electronic and optoelectronic devices. These results underscore the versatility ofZrxTi1-xIrSballoys and highlight their promise for next-generation technology.

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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