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Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

R. Iqbal

Center for Computational Materials Science, University of Malakand, Chakdara 18800, Pakistan

Department of Physics, University of Malakand, Chakdara, 18800, Pakistan

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M. Bilal

Center for Computational Materials Science, University of Malakand, Chakdara 18800, Pakistan

Department of Physics, University of Malakand, Chakdara, 18800, Pakistan

Department of Physics, Abbottabad University of Science and Technology, Havelian 22010, Pakistan

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S. Jalali-Asadabadi

Department of Physics, Faculty of Sciences, University of Isfahan (UI), Isfahan 81746-73441, Iran

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H. A. Rahnamaye Aliabad

Department of Physics, Hakim Sabzevari University, Sabzevar, Iran

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, and

Iftikhar Ahmad

Center for Computational Materials Science, University of Malakand, Chakdara 18800, Pakistan

Department of Physics, University of Malakand, Chakdara, 18800, Pakistan

Department of Physics, Abbottabad University of Science and Technology, Havelian 22010, Pakistan

E-mail Address: [email protected]

Corresponding author.

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https://doi.org/10.1142/S0217979218500042Cited by:8 (Source: Crossref)

Abstract

In this paper, we explore the structural, electronic, thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd) using density functional theory. The produced results show high values of Seebeck coefficients and electrical conductivity for these materials. High power factor for these materials at room-temperature shows that these materials may be beneficial for low-temperature thermoelectric devices and alternative energy sources. Furthermore, elastic properties of these compounds are also calculated, which are used to evaluate their mechanical properties. The Cauchy’s pressure and B/G ratio figure out that these compounds are ductile in nature. The calculated results also predict that these compounds are stable against deforming force.

Keywords:

PACS: 73.50.Lw, 62.20.-x, 71.20.-b, 31.15.E, 71.70.Ej

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