Structural, electronic, magnetic, and thermoelectric properties of half Heusler alloys ZrCo1-XFeXSb (X = 0, 0.25, 0.5, 0.75, 1): A DFT study

IF 3.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences Pub Date : 2024-07-05 DOI:10.1016/j.solidstatesciences.2024.107627

R. Meenakshi , R. Aram Senthil Srinivasan , A. Amudhavalli , K. Iyakutti , Y. Kawazoe , R. Rajeswara Palanichamy

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Abstract

The structural, electronic, magnetic, and thermoelectric properties of half-Heusler alloys ZrCo_1-XFe_XSb (X = 0, 0.25, 0.5, 0.75, 1) are investigated using the density functional theory. It is evident that ZrCoSbis a non-magnetic semiconductor. This study investigates the influence of substituting Fe for Co on the electronic structure and magnetic characteristics of ZrCoSb. The alloys transform into half-metallic ferromagnets as Fe substitutes Co. The indirect band gap of the ZrCo_1-XFe_XSb alloys decreases with increasing Fe content. The phonon dispersion curve is studied to determine the structural stability. The calculated values for the elastic constant for each composition satisfy the criteria for mechanical stability. To analyse its thermoelectric properties, the semi-classical Boltzmann transport theory is used to determine the Seebeck coefficients, electrical and thermal conductivities, and power factor as a function of temperature.

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半 Heusler 合金 ZrCo1-XFeXSb (X = 0, 0.25, 0.5, 0.75, 1) 的结构、电子、磁性和热电特性：DFT 研究

利用密度泛函理论研究了半赫斯勒合金 ZrCo1-XFeXSb (X = 0, 0.25, 0.5, 0.75, 1) 的结构、电子、磁性和热电特性。结果表明，ZrCoSb 是一种非磁性半导体。本研究探讨了用 Fe 代替 Co 对 ZrCoSb 的电子结构和磁性特征的影响。当 Fe 取代 Co 时，合金转变为半金属铁磁体。ZrCo1-XFeXSb 合金的间接带隙随着铁含量的增加而减小。研究声子色散曲线可确定结构的稳定性。每种成分的弹性常数的计算值都满足机械稳定性的标准。为了分析其热电性能，采用了半经典波尔兹曼输运理论来确定塞贝克系数、电导率和热导率以及功率因数与温度的函数关系。

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来源期刊

Solid State Sciences 化学-无机化学与核化学

CiteScore

6.60

自引率

2.90%

发文量

214

审稿时长

27 days

期刊介绍： Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments. Key topics for stand-alone papers and special issues: -Novel ways of synthesis, inorganic functional materials, including porous and glassy materials, hybrid organic-inorganic compounds and nanomaterials -Physical properties, emphasizing but not limited to the electrical, magnetical and optical features -Materials related to information technology and energy and environmental sciences. The journal publishes feature articles from experts in the field upon invitation. Solid State Sciences - your gateway to energy-related materials.