Effective modelling of the Seebeck coefficient of Fe2VAl

Genadi Naydenov; Philip Hasnip; Vlado Lazarov; Matt Probert

doi:10.1088/1361-648X/ab5867

Effective modelling of the Seebeck coefficient of Fe₂VAl

Genadi Naydenov, Philip Hasnip, Vlado Lazarov, Matt Probert

Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	125401
Number of pages	9
Journal	Journal of physics : Condensed matter
Volume	32
DOIs	https://doi.org/10.1088/1361-648X/ab5867
Publication status	Published - 24 Dec 2019

Bibliographical note

Access to Document

10.1088/1361-648X/ab5867

Effective modelling of the Seebeck coefficient of Fe<sub>2</sub>VAl
© 2019 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.
Accepted author manuscript, 1.29 MBLicence: CC BY-NC-ND

Support for the UKCP Consortium
Probert, M. (Principal investigator) & Hasnip, P. J. (Co-investigator)
EPSRC
1/04/17 → 31/12/22
Project: Research project (funded) › Research

Cite this

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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.",

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AU - Naydenov, Genadi

AU - Hasnip, Philip

AU - Lazarov, Vlado

AU - Probert, Matt

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.

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