Thermoelectric and mechanical properties of gapless Zr₂MnAl compound

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• 作者：Saleem Yousuf ; Dinesh C. Gupta
• 关键词：Elastic properties ; Heusler alloy ; Electronic structure ; High spin ; polarization ; Transport properties
• 刊名：Indian Journal of Physics
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：91
• 期：1
• 页码：33-41
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics, general; Astrophysics and Astroparticles;
• 出版者：Springer India
• ISSN：0974-9845
• 卷排序：91

文摘

We present the study of elastic and magnetic properties of Zr₂MnAl full-Heusler alloys within the first-principles density functional theory. The lattice constant, magnetic moment, bulk modulus and density of states are calculated using the full potential linearized augmented plane wave method in the generalized gradient approximation scheme. The thermoelectric properties are studied between the temperature range of 50–800 K. Seebeck coefficient (S) measurements indicate the material as n-type with large S value of −83.06 μV/K at 400 K. The material shows higher efficiency for thermoelectric use with figure of merit equal to 0.92 at 400 K relatively higher in comparison for the other full Heusler compounds in these temperature ranges. The behaviour of gapless character is mainly responsible for the anomalous transport properties of the material required for the thermoelectric applications.