| People | Locations | Statistics |
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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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Weber, Cedric
King's College London
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2022High-pressure structure of praseodymium revisitedcitations
- 2021High-pressure structural systematics in neodymium to 302 GPa
- 2021High-pressure structural systematics in neodymium up to 302 GPacitations
- 2020Electron-phonon-driven three-dimensional metallicity in an insulating cupratecitations
- 2020Electron-phonon-driven three-dimensional metallicity in an insulating cupratecitations
- 2020First-principles study of electronic transport and structural properties of Cu12Sb4S13 in its high-temperature phase
- 2020Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution
- 2020First-principles study of electronic transport and structural properties of Cu12Sb4 S13 in its high-temperature phasecitations
- 2020Structural and electronic evolution in the Cu 3 SbS 4 -Cu 3 SnS 4 solid solutioncitations
- 2020Structural and electronic evolution in the Cu3SbS4–Cu3SnS4 solid solutioncitations
- 2020Structural and electronic evolution in the Cu3SbS4-Cu3SnS4solid solutioncitations
- 2020Structural phase transitions in yttrium up to 183 GPacitations
- 2019Continuous-time quantum Monte Carlo solver for dynamical mean field theory in the compact Legendre representationcitations
- 2019Emergence of long-range magnetic order stabilized by magnetic impurities in pnictides
- 2019Emergence of novel magnetic order stabilised by magnetic impurities in pnictides
- 2018Metal-Insulator Transition in Copper Oxides Induced by Apex Displacementscitations
- 2018Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4citations
- 2018Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4citations
Places of action
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article
First-principles study of electronic transport and structural properties of Cu12Sb4 S13 in its high-temperature phase
Abstract
<p>We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu12Sb4S13, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered arrangement of S-vacancies in a semiconducting fematinite-like structure (Cu3SbS4). Our calculations confirm that the S-vacancies are the natural doping mechanism in this thermoelectric compound and reveal a similar local chemical environment around crystallographically inequivalent Cu atoms, shedding light on the debate on X-ray photoelectron spectroscopy measurements in this compound. To access the electrical transport properties as a function of temperature we use the Kubo-Greenwood formula applied to snapshots of first-principles molecular dynamics simulations. This approach is essential to effectively account for the interaction between electrons and lattice vibrations in such a complex crystal structure where a strong anharmonicity plays a key role in stabilizing the high-temperature phase. Our results show that the Seebeck coefficient is in good agreement with experiments and the phonon-limited electrical resistivity displays a temperature trend that compares well with a wide range of experimental data. The predicted lower bound for the resistivity turns out to be remarkably low for a pristine mineral in the Cu-Sb-S system but not too far from the lowest experimental data reported in literature. The Lorenz number turns out to be substantially lower than what is expected from the free-electron value in the Wiedemann-Franz law, thus providing an accurate way to estimate the electronic and lattice contributions to the thermal conductivity in experiments, of great significance in this very low thermal conductivity crystalline material.</p>