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Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

Published online by Cambridge University Press:  05 April 2016

S. Krishnaveni
Affiliation:
Department of Physics, Sathyabama University, Chennai 600119, India
M. Sundareswari
Affiliation:
Department of Physics, Sathyabama University, Chennai 600119, India
P.C. Deshmukh
Affiliation:
Department of Physics, Indian Institute of Technology Madras, Chennai 600036, India
S.R. Valluri
Affiliation:
Department of Physics and Astronomy, The University of Western Ontario, London, Ontario N6A 3K7, Canada; and Department of Economics, Business and Mathematics, Kings University College, London, Ontario N6A 2M3, Canada
Ken Roberts
Affiliation:
Department of Physics and Astronomy, The University of Western Ontario, London, Ontario N6A 3K7, Canada
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Abstract

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been investigated for their thermoelectric properties. The f-electron-based rare-earth ternary half Heusler compound DyPdBi has its f energy levels located close to the Fermi energy level. Other research efforts have emphasized that such materials have good thermoelectric capabilities. We have explored using first principles the electronic band structure of DyPdBi by use of different exchange correlation potentials in the density functional theoretical framework. Transport coefficients that arise in the study of thermoelectric properties of DyPdBi have been calculated and have illustrated its potential as an efficient thermoelectric material. Both the theoretically estimated Seebeck coefficient and the power factor agree well with the available experimental results. Our calculations illustrate that it is essential to include spin–orbit coupling in these models of f-electron half Heusler materials.

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Copyright © Materials Research Society 2016 

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