Study of Electronic, Magnetic, and Thermoelectric Properties of 24 Valence-Electron Fe2TiSn Heusler Compound Using Modified Becke-Johnson Scheme
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The first-principle investigation of electronic and transport properties of 24 valence-electron Fe2TiSn Heusler compound have been carried out using modified Becke-Johnson scheme. The compound possesses Fm-3m structure configuration in the ground state. Spin-polarized electronic calculations reveal Fe2TiSn is a semiconductor in both the spin configurations with a total magnetic moment as 0μB, which is consistent with the Slater-Pauling rule. The thermoelectric properties were calculated by means of the semiclassical Boltzmann transport theory. The average values of electrical conductivity, thermal conductivity, and Seebeck coefficient at 300, 600, and 900 K temperatures versus chemical potential are reported and discussed in detail. Further, the results show the possibility to create n-type and p-type thermoelectrics within one type of Heusler compound. The large Seebeck coefficient advocates the compounds to be good for thermoelectric applications.
KeywordsTransport properties Seebeck coefficient Magnetic Electronic structure Heusler alloys
The authors acknowledge the University Grants Commission (UGC), New Delhi for financial support to the present work.