On the structure and electronic properties of Fe$_2$V$_{0.8}$W$_{0.2}$Al thin films

E. Alleno; A. Berche; J. -C. Crivello; A. Diack Rasselio; P. Jund

doi:10.1039/D0CP03738A

paper

On the structure and electronic properties of Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al thin films

arXiv:2006.11003 · doi:10.1039/D0CP03738A

Abstract

A very large thermoelectric figure of merit ZT = 6 at 380 K has recently been reported in Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al under thin-film form (Hinterleitner et al., Nature 576 (2019) 85). Under this form, Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al experimentally crystallizes in a disordered A2 crystal structure, different from its bulk-form structure (L21). First principles calculations of the electronic structure performed in A2-Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al supercells generated by the Special Quasi-random Structure (SQS) method are thus reported here. These calculations unambiguously indicate that A2-Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al is a ferromagnetic metal at 0 K, displaying a small Seebeck coefficient at 400 K (< 30 microV/K). The present results contradict the scenario of the occurrence of a deep pseudo-gap at the Fermi level, previously invoked to justify ZT = 6 in Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al thin films.

References in corpus (1)

Unexpected band gap increase in the Fe2VAl Heusler compound

On the structure and electronic properties of Fe2​V0.8​W0.2​Al thin films

Abstract

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On the structure and electronic properties of Fe $_{2}$ V $_{0.8}$ W $_{0.2}$ Al thin films