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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Probert, Matthew Ian James
University of York
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2019Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithmcitations
- 2019Effective modelling of the Seebeck coefficient of Fe2VAlcitations
- 2016Experimental and density functional study of Mn doped Bi2Te3 topological insulatorcitations
- 2016Experimental and density functional study of Mn doped Bi2Te3 topological insulatorcitations
- 2011Crystal structure prediction for iron as inner core material in heavy terrestrial planetscitations
- 2010An ab initio study of xenon retention in α-quartzcitations
- 2007Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half-order spots in the 3x1 diffraction patterncitations
- 2003Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancycitations
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article
Effective modelling of the Seebeck coefficient of Fe2VAl
Abstract
<p>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.</p>