Electronic, optical, and thermoelectric properties of
Fe2+xV1−xAl

Electronic, optical, and thermoelectric properties of Fe2+xV1−xAl

We report the electronic, optical, and thermoelectric properties of full-Heusler alloy Fe2VAl with Fe antisite doping (Fe2+xV1−xAl) as obtained from the first-principles Tran-Blaha modified Becke-Johnson potential. The results are discussed in re...

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Bibliographic Details
Main Authors:	D. P. Rai, Sandeep, A. Shankar, R. Khenata, A. H. Reshak, C. E. Ekuma, R. K. Thapa, San-Huang Ke
Format:	Article
Language:	English
Published:	AIP Publishing LLC 2017-04-01
Series:	AIP Advances
Online Access:	http://dx.doi.org/10.1063/1.4982671

Description
Summary:	We report the electronic, optical, and thermoelectric properties of full-Heusler alloy Fe2VAl with Fe antisite doping (Fe2+xV1−xAl) as obtained from the first-principles Tran-Blaha modified Becke-Johnson potential. The results are discussed in relation to the available experimental data and show good agreements for the band gap, magnetic moment, and optical spectra. Exploring our transport data for thermoelectric applicability suggest that Fe2+xV1−xAl is a good candidate with a high figure of merit (ZT) 0.75(0.65) for x = 0.25(0.50) at room temperature.
ISSN:	2158-3226