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Photo of Samuel Poncé

Samuel Poncé

Chercheur qualifié FNRS, Professeur
samuel.ponce@uclouvain.be

SST/EPL Ecole polytechnique de Louvain (EPL)

SST/IMCN Institute of Condensed Matter and Nanosciences (IMCN)

SST/IMCN/MODL Modelling (MODL)

2025
Article de journal

Claes, R., Poncé, S., Rignanese, G.-M., & Hautier, G. (2025). Phonon-limited electronic transport through first principles. Nature Reviews Physics, 7(2), 73-90. https://doi.org/10.1038/s42254-024-00795-0 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/247558


Verstraete, M. J., Abreu, J., Allemand, G. E., Amadon, B., Antonius, G., Azizi, M., Baguet, L., Barat, C., Bastogne, L., Béjaud, R., Beuken, J.-M., Bieder, J., Blanchet, A., Bottin, F., Bouchet, J., Bouquiaux, J., Bousquet, E., Boust, J., Brieuc, F., et al. (2025). Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. Journal of Chemical Physics, 163(16). https://doi.org/10.1063/5.0288278 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/260999


Liu, Z., Mishra, S. B., Lim, J., Poncé, S., & Margine, E. R. (2025). Phonon-limited carrier transport in the Weyl semimetal TaAs. Physical Review B, 112(10), 104311. https://doi.org/10.1103/x8zl-w5x3 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/260972


Poncé, S., Lim, J., & Park, C.-H. (2025). Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions. npj Computational Materials, 11(1), 117. https://doi.org/10.1038/s41524-025-01587-5 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/248219


Girotto Erhardt, N., Berges, J., Poncé, S., & Novko, D. (2025). Understanding the origin of superconducting dome in electron-doped MoS2 monolayer. Npj 2D Materials and Applications, 9(1), 44. https://doi.org/10.1038/s41699-025-00563-3 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/248218


Zhou, J., Poncé, S., & Charlier, J.-C. (2025). High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials. Npj 2D Materials and Applications, 9(1), 9:39. https://doi.org/10.1038/s41699-025-00562-4 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/246990


Sokolović, I., Guedes, E. B., van Waas, T., Guo, F., Poncé, S., Polley, C., Schmid, M., Diebold, U., Radović, M., Setvín, M., & Dil, J. H. (2025). Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO3(001). Nature Communications, 16(1), 4594. https://doi.org/10.1038/s41467-025-59258-4 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/248220


Lim, J., & Poncé, S. (2025). Nonperturbative Self-Consistent Electron-Phonon Spectral Functions and Transport. Physical Review Letters, 134(18), 186401. https://doi.org/10.1103/physrevlett.134.186401 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/248221


Goudreault, F. A., Poncé, S., Giustino, F., & Côté, M. (2025). Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles. Physical Review B, 112(24), 245160. https://doi.org/10.1103/sx19-ktq2 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/266773


Marazzi, E., Poncé, S., Charlier, J.-C., & Rignanese, G.-M. (2025). Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals. Physical Review Letters, 135(25). https://doi.org/10.1103/x69r-8fw1 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/266020


Yin, J., Olle Hellman, & Poncé, S. (2025). Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr3 perovskite. Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr3 perovskite, 112(L140303), 1-8. https://doi.org/10.1103/yssy-5t2v (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/264574


Bercx, M., Poncé, S., Zhang, Y., Trezza, G., Ghezeljehmeidan, A. G., Bastonero, L., Qiao, J., von Rohr, F. O., Pizzi, G., Chiavazzo, E., & Marzari, N. (2025). Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds. PRX Energy, 4(3), 33012. https://doi.org/10.1103/sb28-fjc9 (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/249069


Vasilchenko, V., Giantomassi, M., Poncé, S., & Gonze, X. (2025). Variational first-principles approach to self-trapped polarons. Physical Review B, 112(1), 14314. https://doi.org/10.1103/12b6-yj6n (Original work published 2025)

https://research.dial.uclouvain.be/handle/2078.5/249066


2024
Article de journal

Roisin, N., Brunin, G., Rignanese, G.-M., Flandre, D., Raskin, J.-P., & Poncé, S. (2024). Phonon-limited mobility for electrons and holes in highly-strained silicon. npj Computational Materials, 10(1), 242. https://doi.org/10.1038/s41524-024-01425-0 (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/233835


Rudra, S., Rao, D., Poncé, S., & Saha, B. (2024). Dominant Scattering Mechanisms in Limiting the Electron Mobility of Scandium Nitride. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 24(37), 11529-11536. https://doi.org/10.1021/acs.nanolett.4c02920 (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/233507


Zhou, J., Poncé, S., & Charlier, J.-C. (2024). Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors. Physical Review B, 110(12), 125304. https://doi.org/10.1103/physrevb.110.125304 (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/247004


Zhou, J., Poncé, S., & Charlier, J.-C. (2024). Enhanced spin Hall ratio in two-dimensional semiconductors. npj Computational Materials, 10(1), 247. https://doi.org/10.1038/s41524-024-01434-z (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/247007


Wang, A., Bushick, K., Pant, N., Lee, W., Zhang, X., Leveillee, J., Giustino, F., Poncé, S., & Kioupakis, E. (2024). Electron mobility of SnO2 from first principles. Applied Physics Letters, 124(17), 172103. https://doi.org/10.1063/5.0198885 (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/236330


Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., et al. (2024). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6(1), 45-58. https://doi.org/10.1038/s42254-023-00655-3 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/236341


Lim, J., Poncé, S., & Park, C.-H. (2024). Self-consistent electron lifetimes for electron-phonon scattering. Physical Review B, 110(12), L121106. https://doi.org/10.1103/physrevb.110.l121106 (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/233505


Yang, X., Guo, P., Hu, S., Gao, Z., Yao, W., Cheng, J., Poncé, S., Wang, B., & Ren, W. (2024). Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4. Physical Chemistry Chemical Physics, 26(32), 21530-21537. https://doi.org/10.1039/d4cp02270j (Original work published 2024)

https://research.dial.uclouvain.be/handle/2078.5/245490


2023
Article de journal

Margot, F., Lisi, S., Cucchi, I., Cappelli, E., Hunter, A., Gutiérrez-Lezama, I., Ma, K., von Rohr, F., Berthod, C., Petocchi, F., Poncé, S., Marzari, N., Gibertini, M., Tamai, A., Morpurgo, A. F., & Baumberger, F. (2023). Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 23(14), 6433-6439. https://doi.org/10.1021/acs.nanolett.3c01226 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/100081


Rudra, S., Rao, D., Poncé, S., & Saha, B. (2023). Reversal of Band-Ordering Leads to High Hole Mobility in Strained p-type Scandium Nitride. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 23(17), 8211-8217. https://doi.org/10.1021/acs.nanolett.3c02350 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/234187


Poncé, S., Royo, M., Stengel, M., Marzari, N., & Gibertini, M. (2023). Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials. Physical Review B, 107(15), 155424. https://doi.org/10.1103/physrevb.107.155424 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/106282


Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J., Leveillee, J., Lian, C., Lihm, J.-M., Macheda, F., Mori, H., Paudyal, H., Sio, W. H., Tiwari, S., Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E. R., & Giustino, F. (2023). Electron–phonon physics from first principles using the EPW code. npj Computational Materials, 9(1), 156. https://doi.org/10.1038/s41524-023-01107-3 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/100079


Bouquiaux, J., Poncé, S., Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2023). A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications. Chemistry of Materials, 35(14), 5353-5361. https://doi.org/10.1021/acs.chemmater.3c00537 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/31157


Poncé, S., Royo, M., Gibertini, M., Marzari, N., & Stengel, M. (2023). Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions. Physical Review Letters, 130(16), 166301. https://doi.org/10.1103/physrevlett.130.166301 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/106283


Berges, J., Girotto, N., Wehling, T., Marzari, N., & Poncé, S. (2023). Phonon Self-Energy Corrections: To Screen, or Not to Screen. Physical Review X, 13(4), 41009. https://doi.org/10.1103/physrevx.13.041009 (Original work published 2023)

https://research.dial.uclouvain.be/handle/2078.5/100064


2022
Papier de conférence

Poncé, S. (2022). Lecture: Superconductivity and carrier transport modeling with EPW. Wannier 2022 Summer School, Trieste, Italy.

https://research.dial.uclouvain.be/handle/2078.5/269110


Poncé, S. (2022). Lab - Carrier transport using the EPW code. 9th SiNANO Modelling and Simulation Summer School, University of Glasgow - UK.

https://research.dial.uclouvain.be/handle/2078.5/100644


Poncé, S. (2022). Efficient transport calculations in 2D materials,. 2022 APS March Meeting, Chicago, USA.

https://research.dial.uclouvain.be/handle/2078.5/269118


Poncé, S., Royo, M., Stengel, M., Marzari, N., & Gibertini, M. (2022). Importance of long-range electrostatic to the electron-phonon couplings of 2D materials. Psi-k Conference 2022, Lausanne, Switzerland.

https://research.dial.uclouvain.be/handle/2078.5/100647


Poncé, S. (2022). Lecture: Carrier transport. 2022 School on Electron-Phonon Physics from first principles, Austin, USA.

https://research.dial.uclouvain.be/handle/2078.5/104839


Article de journal

Lin, C., Poncé, S., & Marzari, N. (2022). General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials. npj Computational Materials, 8(1), 236. https://doi.org/10.1038/s41524-022-00920-6 (Original work published 2022)

https://research.dial.uclouvain.be/handle/2078.5/100653


Leveillee, J., Poncé, S., Adamski, N. L., Van de Walle, C. G., & Feliciano Giustino. (2022). Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN2 and MgSiN2. Applied Physics Letters, 120(1), 202106. https://doi.org/10.1063/5.0092709 (Original work published 2022)

https://research.dial.uclouvain.be/handle/2078.5/104796


2021
Article de journal

Xia, C. Q., Peng, J., Poncé, S., Patel, J. B., Wright, A. D., Crothers, T. W., Uller Rothmann, M., Borchert, J., Milot, R. L., Kraus, H., Lin, Q., Giustino, F., Herz, L. M., & Johnston, M. B. (2021). Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors. Journal of Physical Chemistry Letters, 12(14), 3607-3617. https://doi.org/10.1021/acs.jpclett.1c00619 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/107732


Poncé, S., Macheda, F., Margine, E. R., Marzari, N., Bonini, N., & Giustino, F. (2021). First-principles predictions of Hall and drift mobilities in semiconductors. Physical Review Research, 3(4), 43022. https://doi.org/10.1103/physrevresearch.3.043022 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/107742


Huber, S. P., Bosoni, E., Bercx, M., Bröder, J., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Garcia, A., Genovese, L., Gresch, D., Johnston, C., Petretto, G., Poncé, S., Rignanese, G.-M., Sewell, C. J., Smit, B., Tseplyaev, V., Uhrin, M., et al. (2021). Common workflows for computing material properties using different quantum engines. npj Computational Materials, 7(136), 12. https://doi.org/10.1038/s41524-021-00594-6 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/111978


Kobayashi, R., Goumans, T. P. M., Carstensen, N. O., Soini, T. M., Marzari, N., Timrov, I., Poncé, S., Linscott, E. B., Sewell, C. J., Pizzi, G., Ramirez, F., Bercx, M., Huber, S. P., Adorf, C. S., & Talirz, L. (2021). Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance. Journal of Chemical Education, 98(10), 3163-3171. https://doi.org/10.1021/acs.jchemed.1c00655 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/238579


Bouquiaux, J., Poncé, S., Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2021). Importance of Long‐Range Channel Sr Displacements for the Narrow Emission in Sr[Li 2 Al 2 O 2 N 2 ]:Eu 2+ Phosphor. Advanced Optical Materials, 2100649. https://doi.org/10.1002/adom.202100649 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/113095


Xia, C. Q., Poncé, S., Peng, J., Ulatowski, A. M., Patel, J. B., Wright, A. D., Milot, R. L., Kraus, H., Lin, Q., Herz, L. M., Giustino, F., & Johnston, M. B. (2021). Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI3 single-crystal and polycrystalline perovskites. Journal of Physics: Materials, 4(4), 44017. https://doi.org/10.1088/2515-7639/ac22b9 (Original work published 2021)

https://research.dial.uclouvain.be/handle/2078.5/107728


Papier de conférence

Poncé, S. (2021). Lecture: Carrier transport and Boltzmann equation. 2021 Virtual School on Electron-Phonon Physics and the EPW code, Virtual.

https://research.dial.uclouvain.be/handle/2078.5/104823


Poncé, S. (2021). Ab initio calculation of carrier mobility in bulk and low-dimensional materials. Capturing Anharmonic Vibrational Motion in First-Principles Simulations, Virtual.

https://research.dial.uclouvain.be/handle/2078.5/104771


2020
Article de journal

Poncé, S., & Giustino, F. (2020). Structural, electronic, elastic, power, and transport properties of β−Ga2O3 from first principles. Physical Review Research, 2(3), 33102. https://doi.org/10.1103/physrevresearch.2.033102 (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/109270


Paudyal, H., Poncé, S., Giustino, F., & Margine, E. R. (2020). Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory. Physical Review B, 101(21), 214515. https://doi.org/10.1103/physrevb.101.214515 (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/108157


Macheda, F., Poncé, S., Giustino, F., & Bonini, N. (2020). Theory and Computation of Hall Scattering Factor in Graphene. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 20(12), 8861-8865. https://doi.org/10.1021/acs.nanolett.0c03874 (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/109283


Poncé, S., Li, W., Reichardt, S., & Giustino, F. (2020). First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials. Reports on Progress in Physics, 83(3), 36501. https://doi.org/10.1088/1361-6633/ab6a43 (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/109278


Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2020). Design rule for the emission linewidth of Eu2+-activated phosphors. Journal of Luminescence, 224, 117258. https://doi.org/10.1016/j.jlumin.2020.117258 (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/113753


Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., Gresch, D., Johnson, C., Koretsune, T., Ibañez-Azpiroz, J., Lee, H., Lihm, J.-M., Marchand, D., Marrazzo, A., Mokrousov, Y., Mustafa, J. I., Nohara, Y., Nomura, Y., et al. (2020). Wannier90 as a community code: new features and applications. Journal of Physics: Condensed Matter, 32(16), 165902. https://doi.org/10.1088/1361-648x/ab51ff (Original work published 2020)

https://research.dial.uclouvain.be/handle/2078.5/108077


2019
Article de journal

Poncé, S., Jena, D., & Giustino, F. (2019). Hole mobility of strained GaN from first principles. Physical Review B, 100(8), 85204. https://doi.org/10.1103/physrevb.100.085204 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/107745


Li, W., Poncé, S., & Giustino, F. (2019). Dimensional Crossover in the Carrier Mobility of Two-Dimensional Semiconductors: The Case of InSe. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 19(3), 1774-1781. https://doi.org/10.1021/acs.nanolett.8b04799 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/108162


Poncé, S., Schlipf, M., & Giustino, F. (2019). Origin of Low Carrier Mobilities in Halide Perovskites. ACS Energy Letters, 4(2), 456-463. https://doi.org/10.1021/acsenergylett.8b02346 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/107746


Poncé, S., Jena, D., & Giustino, F. (2019). Route to High Hole Mobility in GaN via Reversal of Crystal-Field Splitting. Physical Review Letters, 123(9), 96602. https://doi.org/10.1103/physrevlett.123.096602 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/107744


Sio, W. H., Verdi, C., Poncé, S., & Giustino, F. (2019). Polarons from First Principles, without Supercells. Physical Review Letters, 122(24), 246403. https://doi.org/10.1103/physrevlett.122.246403 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/107735


Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2019). Beyond the one-dimensional configuration coordinate model of photoluminescence. Physical Review B, 100(15), 155109. https://doi.org/10.1103/physrevb.100.155109 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/94109


Sio, W. H., Verdi, C., Poncé, S., & Giustino, F. (2019). Ab initio theory of polarons: Formalism and applications. Physical Review B, 99(23), 235139. https://doi.org/10.1103/physrevb.99.235139 (Original work published 2019)

https://research.dial.uclouvain.be/handle/2078.5/107731


Papier de conférence

Poncé, S. (2019). Electronic transport and the EPW software. UK Thermoelectric Network Meeting, London, UK.

https://research.dial.uclouvain.be/handle/2078.5/104816


Poncé, S. (2019). Predictive calculations of phonon-limited carrier mobilities in semiconductors. Electron-phonon coupling workshop, Lugano, Switzerland.

https://research.dial.uclouvain.be/handle/2078.5/104818


2018
Article de journal

Schlipf, M., Poncé, S., & Giustino, F. (2018). Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH3NH3PbI3 from Multiphonon Fröhlich Coupling. Physical Review Letters, 121(8), 86402. https://doi.org/10.1103/physrevlett.121.086402 (Original work published 2018)

https://research.dial.uclouvain.be/handle/2078.5/107737


Poncé, S., Margine, E. R., & Giustino, F. (2018). Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors. Physical Review B, 97(12), 121201. https://doi.org/10.1103/physrevb.97.121201 (Original work published 2018)

https://research.dial.uclouvain.be/handle/2078.5/107749


Caruso, F., Verdi, C., Poncé, S., & Giustino, F. (2018). Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2. Physical Review B, 97(16), 165113. https://doi.org/10.1103/physrevb.97.165113 (Original work published 2018)

https://research.dial.uclouvain.be/handle/2078.5/108174


Papier de conférence

Poncé, S. (2018). Introduction to the Boltzmann transport equation,. School on Electron-Phonon Physics from First Principles, Trieste, Italy.

https://research.dial.uclouvain.be/handle/2078.5/104807


Poncé, S. (2018). Towards predictive calculations of phonon-limited carrier mobilities in semiconductors. Workshop on electron-phonon interaction, Louvain-la-Neuve.

https://research.dial.uclouvain.be/handle/2078.5/104812


Poncé, S. (2018). EPW in a nutshell. School on Electron-Phonon Physics from First Principles, Trieste, Italy.

https://research.dial.uclouvain.be/handle/2078.5/104806


2017
Article de journal

Heil, C., Poncé, S., Lambert, H., Schlipf, M., Margine, E. R., & Giustino, F. (2017). Origin of Superconductivity and Latent Charge Density Wave in NbS2. Physical Review Letters, 119(8), 87003. https://doi.org/10.1103/physrevlett.119.087003 (Original work published 2017)

https://research.dial.uclouvain.be/handle/2078.5/108169


Jia, Y., Miglio, A., Poncé, S., Mikami, M., & Gonze, X. (2017). First-principles study of the luminescence of Eu2+-doped phosphors. Physical Review B, 96(12), 125132. https://doi.org/10.1103/physrevb.96.125132 (Original work published 2017)

https://research.dial.uclouvain.be/handle/2078.5/173102


Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., et al. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901. https://doi.org/10.1088/1361-648x/aa8f79 (Original work published 2017)

https://research.dial.uclouvain.be/handle/2078.5/108184


Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2017). Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials. Advanced Optical Materials, 5(7), 1600997. https://doi.org/10.1002/adom.201600997 (Original work published 2017)

https://research.dial.uclouvain.be/handle/2078.5/173109


2016
Article de journal

Poncé, S., Margine, E. R., Verdi, C., & Giustino, F. (2016). EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions. Computer Physics Communications, 209, 116-133. https://doi.org/10.1016/j.cpc.2016.07.028 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/108061


Poncé, S., Jia, Y., Giantomassi, M., Mikami, M., & Gonze, X. (2016). Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 120(7), 4040-4047. https://doi.org/10.1021/acs.jpcc.5b12361 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/182555


Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., et al. (2016). Recent developments in the ABINIT software package. Computer Physics Communications, 205, 106-131. https://doi.org/10.1016/j.cpc.2016.04.003 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/260398


Jia, Y., Miglio, A., Poncé, S., Gonze, X., & Mikami, M. (2016). First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification. Physical review. B, Condensed matter and materials physics, 93(15), 155111. https://doi.org/10.1103/PhysRevB.93.155111 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/182513


Saidi, W. A., Poncé, S., & Monserrat, B. (2016). Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles. Journal of Physical Chemistry Letters, 7(24), 5247-5252. https://doi.org/10.1021/acs.jpclett.6b02560 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/107740


Laflamme Janssen, J., Gillet, Y., Poncé, S., Martin, A., Torrent, M., & Gonze, X. (2016). Precise effective masses from density functional perturbation theory. Physical review. B, Condensed matter and materials physics, 93(20), 205147. https://doi.org/10.1103/PhysRevB.93.205147 (Original work published 2016)

https://research.dial.uclouvain.be/handle/2078.5/183930


Papier de conférence

Poncé, S. (2016). The EPW software. Advanced Quantum Espresso Developers’ meeting: Linear Response, Trieste, Italy.

https://research.dial.uclouvain.be/handle/2078.5/104805


2015
Article de journal

Marini, A., Poncé, S., & Gonze, X. (2015). Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point. Physical review. B, Condensed matter and materials physics, 91(22), 224310. https://doi.org/10.1103/PhysRevB.91.224310 (Original work published 2015)

https://research.dial.uclouvain.be/handle/2078.5/189647


Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., & Gonze, X. (2015). Temperature dependence of the electronic structure of semiconductors and insulators. Journal of Chemical Physics, 143, 102813. https://doi.org/10.1063/1.4927081 (Original work published 2015)

https://research.dial.uclouvain.be/handle/2078.5/188151


Antonius, G., Poncé, S., Lantagne-Hurtubise, E., Auclair, G., Gonze, X., & Côté, M. (2015). Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure. Physical review. B, Condensed matter and materials physics, 92(8), 85137. https://doi.org/10.1103/PhysRevB.92.085137 (Original work published 2015)

https://research.dial.uclouvain.be/handle/2078.5/189650


Papier de conférence

Poncé, S., Antonius, G., Gillet, Y., Boulanger, P., Laflamme Janssen, J., & Marini, A. (2015). Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation. Electron-phonon Meeting, Rome, Italie.

https://research.dial.uclouvain.be/handle/2078.5/55057


Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., & Gonze, X. (2015). Temperature Dependence of the Electronic Structure of Semiconductors and Insulators. CECAM Workshop “Electron-vibration coupling : theoretical and numerical challenges”, Lausanne.

https://research.dial.uclouvain.be/handle/2078.5/193110


Poncé, S. (2015). Temperature dependence of the electronic structure: the Allen-Heine-Cardona formalism and beyond. 7th International Abinit Developer Workshop, Liège, Belgium.

https://research.dial.uclouvain.be/handle/2078.5/104795


Poncé, S. (2015). Temperature dependence of the electronic structure of semiconductors and insulators. Electron-vibration coupling: theoretical and numerical challenges, Lausanne, Switzerland.

https://research.dial.uclouvain.be/handle/2078.5/104800


Thèse

Poncé, S. (2015). First-principles study of phosphors for white LEDs applications and of the temperature dependence of the electronic structure.

https://research.dial.uclouvain.be/handle/2078.5/193090


Unités d'enseignement pour 2026

Libellé Code
Physique quantique et physique de l'état solide II LFYKI1202
Project "chemical & materials engineering for a sustainable future" LMAPR2001
Atomistic and nanoscopic simulations LMAPR2451

https://www.samuelponce.com