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

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 illustrate 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.

A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

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First principle design of new thermoelectrics from TiNiSn based pentanary alloys based on 18 valence electron rule

“…The half metallic ferromagnet shows semiconducting behavior for electrons of one spin orientation while metallic for electrons with the opposite spin. The emerging new physical properties such as thermoelectricity [75][76][77][78] , superconductivity [79][80][81][82][83] , magnetic ordering 84,85 and topological transitions [86][87][88][89] of HH alloys have attracted more attention.…”

Electronic Structure and Thermoelectric Performance of Narrow‐Gap GdNiSb Half Heusler Compound: Density Functional Calculations

“…Sportouch et al [ 13 ] measured the TE properties of RNiSb (R = Ho, Er, Tm, Yb, and Y) and observed that their thermopower values range from 21 to 160 μV K −1 whereas the thermal conductivity was in a reasonable range from 3 to 7.5 W m −1 K −1 . Krishnaveni et al [ 14 ] conducted BS and transport studies of HH compound DyPdBi and predicted its potential as an efficient TE material. Skolozdra et al [ 15 ] studied the magnetic and transport properties of RNiSb compounds (R = Gd, Tb, Dy, Yb, and Lu).…”