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
M. Musa Saad H.-E., B. O. Alsobhi
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引用次数: 0

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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来源期刊
The European Physical Journal B
The European Physical Journal B 物理-物理:凝聚态物理
CiteScore
2.80
自引率
6.20%
发文量
184
审稿时长
5.1 months
期刊介绍: Solid State and Materials; Mesoscopic and Nanoscale Systems; Computational Methods; Statistical and Nonlinear Physics
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