Physics and Astronomy Publications
Title
Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material
Document Type
Article
Publication Date
5-2016
Journal
JOURNAL OF MATERIALS RESEARCH
Volume
9
Issue
31
First Page
1306
Last Page
1315
URL with Digital Object Identifier
http://dx.doi.org/10.1557/jmr.2016.105
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.
