Unveiling the structural, elastic, magnetic, electronic and thermoelectric properties of 4d–3d transition metals based half-Heuslers RuCrM (M = Si, Ge, Sn, Sb): a systematic DFT and DFT + U study

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2024-12-18 DOI:10.1140/epjb/s10051-024-00843-9

M. Musa Saad H.-E., B. O. Alsobhi

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Abstract

In recent era, there has been a boosting inclination towards the investigation of Heusler materials, owing to their extensive applications in thermoelectronics and optospintronics. The structural, elastic, electronic, magnetic and thermoelectric properties of RuCrM (M = Si, Ge, Sn, Sb) half-Heuslers are systematically studied by using the DFT and DFT + U methods. The calculated results of lattice constant and bulk modulus are in good agreement with the existing theoretical data for similar RuCrM systems. The magnetic and electronic properties reveal that RuCrM are FM metallic materials. In addition, the two types of doping by electrons and holes at various temperatures are investigated for RuCrM, and their optimum structural type is estimated. This study concludes that the U energy has the potential to enhance the properties of RuCrM. Such remarkable properties provide strong evidence that the stable compounds of RuCrM are suitable and promising materials for future thermoelectronics and optospintronics applications.

Graphical Abstract

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揭示基于4d-3d过渡金属的半heuslers RuCrM （M = Si, Ge, Sn, Sb）的结构，弹性，磁性，电子和热电性质：系统的DFT和DFT + U研究

近年来，由于赫斯勒材料在热电子和光自旋电子学中的广泛应用，对其研究的倾向日益增强。采用DFT和DFT + U方法系统地研究了RuCrM （M = Si, Ge, Sn, Sb）半heuslers材料的结构、弹性、电子、磁性和热电性能。晶格常数和体积模量的计算结果与已有的类似RuCrM体系的理论数据吻合较好。该材料的磁性和电子性能表明其为FM金属材料。此外，研究了电子和空穴在不同温度下掺杂的两种类型的RuCrM，并估计了它们的最佳结构类型。本研究认为，U能量具有提高RuCrM性能的潜力。这些显著的性能提供了强有力的证据，表明RuCrM的稳定化合物是未来热电子和光自旋电子学应用的合适和有前途的材料。图形抽象

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