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Effective modelling of the Seebeck coefficient of Fe2VAl

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Effective modelling of the Seebeck coefficient of Fe2VAl. / Naydenov, Genadi; Hasnip, Philip; Lazarov, Vlado; Probert, Matt.

In: Journal of physics : Condensed matter, Vol. 32, 125401, 24.12.2019.

Research output: Contribution to journalArticle

Harvard

Naydenov, G, Hasnip, P, Lazarov, V & Probert, M 2019, 'Effective modelling of the Seebeck coefficient of Fe2VAl', Journal of physics : Condensed matter, vol. 32, 125401. https://doi.org/10.1088/1361-648X/ab5867

APA

Naydenov, G., Hasnip, P., Lazarov, V., & Probert, M. (2019). Effective modelling of the Seebeck coefficient of Fe2VAl. Journal of physics : Condensed matter, 32, [125401]. https://doi.org/10.1088/1361-648X/ab5867

Vancouver

Naydenov G, Hasnip P, Lazarov V, Probert M. Effective modelling of the Seebeck coefficient of Fe2VAl. Journal of physics : Condensed matter. 2019 Dec 24;32. 125401. https://doi.org/10.1088/1361-648X/ab5867

Author

Naydenov, Genadi ; Hasnip, Philip ; Lazarov, Vlado ; Probert, Matt. / Effective modelling of the Seebeck coefficient of Fe2VAl. In: Journal of physics : Condensed matter. 2019 ; Vol. 32.

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@article{36b433dc99274dd6af354f0781311605,
title = "Effective modelling of the Seebeck coefficient of Fe2VAl",
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.",
author = "Genadi Naydenov and Philip Hasnip and Vlado Lazarov and Matt Probert",
note = "{\circledC} 2019 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.",
year = "2019",
month = "12",
day = "24",
doi = "10.1088/1361-648X/ab5867",
language = "English",
volume = "32",
journal = "Journal of physics : Condensed matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Effective modelling of the Seebeck coefficient of Fe2VAl

AU - Naydenov, Genadi

AU - Hasnip, Philip

AU - Lazarov, Vlado

AU - Probert, Matt

N1 - © 2019 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.

PY - 2019/12/24

Y1 - 2019/12/24

N2 - 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.

AB - 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.

U2 - 10.1088/1361-648X/ab5867

DO - 10.1088/1361-648X/ab5867

M3 - Article

C2 - 31739289

VL - 32

JO - Journal of physics : Condensed matter

JF - Journal of physics : Condensed matter

SN - 0953-8984

M1 - 125401

ER -