Naydenov, Genadi, Hasnip, Philip orcid.org/0000-0002-4314-4093, Lazarov, Vlado orcid.org/0000-0002-4314-6865 et al. (1 more author) (2019) Effective modelling of the Seebeck coefficient of Fe2VAl. Journal of physics : Condensed matter. 125401. ISSN 1361-648X
Abstract
Previous first-principles calculations have failed to reproduce many of the key thermoelectric features of Fe2VAl, e.g. the maximum values of the Seebeck coefficientSand its asymmetry with respect to the chemical potential. Also, previous theoretical predictions suggested that the pseudo band gap of Fe2VAl switches from indirect to direct upon doping. In this work, we report first-principles calculations that correctly reproduce the experimentally measured thermoelectric properties of Fe2VAl. This is achieved by adding a larger HubbardUterm to V atoms than to Fe atoms and including a scissors operator afterwards. As a result, bulk Fe2VAl is modelled as a gapless semiconductor with maximumSvalues of 76 and -158 μV/K forp- andn-type, respectively, which agree well with the experimental measurements.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/P022561/1 |
Depositing User: | Pure (York) |
Date Deposited: | 06 Dec 2019 08:50 |
Last Modified: | 16 Oct 2024 16:14 |
Published Version: | https://doi.org/10.1088/1361-648X/ab5867 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1088/1361-648X/ab5867 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:154285 |
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Filename: Naydenovetal_2019_J._Phys._Condens._Matter_10.1088_1361_648X_ab5867.pdf
Description: Effective modelling of the Seebeck coefficient of Fe<sub>2</sub>VAl
Licence: CC-BY-NC-ND 2.5