A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium-Based Full-Heusler Alloys Rh2MnX (X = Sc, Ti, Zr),Physica Status Solidi (B) - Basic Solid State Physics

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A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium-Based Full-Heusler Alloys Rh2MnX (X = Sc, Ti, Zr)
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2023-06-08 , DOI: 10.1002/pssb.202300168
Joginder Singh _{1,

2} , Astha Singh ₁ , Nouf H. Alotaibi ₃ , Ghazanfar Nazir ₄ , Chaman Lal ₅ , Sajad Ahmad Dar ₂

Affiliation

The present investigation has been carried to know the magnetic talent, mechanical strength, thermoelectric transport properties, and thermal results on Rh₂MnX (X = Sc, Ti, Zr) full-Heusler alloys. The structural investigation presents these alloys to be stable in 225 (Fm-3m) cubic space group. Electronic results characterize these alloys as metallic in both spin channels. From elastic data results, these compounds are found to be mechanically stable in cubic space group. The mechanical study shows ductile nature for Rh₂MnSc while it is brittle for Rh₂MnTi and Rh₂MnZr. The large value of bulk modulus for these compounds presents their stiffer resistance. The temperature-dependent thermoelectric transport properties for these materials are calculated. The increasing nature of K_e/τ for all the three compounds presents their conducting nature. Increasing value of power factor with temperature advocates the use of these materials for high-temperature thermoelectric devices. All the three materials present a large value of total magnetic moment greater than 4 μ_B and hence can contribute to advanced magnetic materials. The thermodynamic investigation is carried out using Gibbs2 program.

中文翻译：

铑基全霍斯勒合金 Rh2MnX（X = Sc、Ti、Zr）的电子、磁性、机械、热电和热力学性能的计算理解

本研究旨在了解 Rh ₂ Mn X ( X = Sc, Ti, Zr) 全霍斯勒合金的磁性能、机械强度、热电传输性能和热结果。结构研究表明这些合金在 225 (Fm-3m) 立方空间群中是稳定的。电子结果将这些合金在两个自旋通道中表征为金属。从弹性数据结果来看，这些化合物在立方空间群中具有机械稳定性。_{力学研究表明 Rh 2} MnSc具有延展性，而 Rh ₂ MnTi 和 Rh ₂则具有脆性锰锆。这些化合物的体积模量值较大，表明其具有更强的抵抗力。计算了这些材料与温度相关的热电传输特性。所有三种化合物的K _e/τ不断增加的性质表明了它们的导电性质。功率因数随温度的增加而增加，提倡将这些材料用于高温热电器件。这三种材料都具有大于4μB的大总磁矩值_，因此可以为先进磁性材料做出贡献。使用 Gibbs2 程序进行热力学研究。

更新日期：2023-06-08

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