Publications

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55. J. Zhou, S. Poncé, and J.-C. Charlier, Enhanced Spin Hall Ratio in Two-Dimensional III-V Semiconductors, submitted (2023) [arXiv].

54. A. Wang, K. Bushick, N. Pant, W. Lee, X. Zhang, J. Leveillee, F. Giustino,  S. Poncé, and E. Kioupakis, Electron mobility of SnO2 from first principles, Applied Physics Letters 124, 172103 (2024) [arXiv]. 

53. E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G.-M. Rignanese, Oleg Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, Jusong Yu, A. Zadoks, B. Zhu, and G. Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Review Physics 6, 45 (2024) [arXiv].

52. J. Berges, N. Girotto, T. Wehling, N. Marzari, and S. Poncé, Phonon self-energy corrections: To screen, or not to screen, Physical Review X 13, 041009 (2023) [arXiv].

51. S. Rudra, D. Rao, S. Poncé, and B. Saha, Reversal of Band-Ordering Leads to High Hole Mobility in Strained p-type Scandium Nitride, Nano Letters 23, 8211 (2023).

50. H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino, Electron-phonon physics from first principles using the EPW code, npj Computational Materials 9, 156 (2023) [arXiv].

49. J. Bouquiaux, S. Poncé, Y. Jia, A. Miglio, M. Mikami, and X. Gonze,  First-principles explanation of the luminescent lineshape of SrLiAl3N4:Eu2+ phosphor for light-emitting diode applications, Chemistry of Materials 35, 5353  (2023) [arXiv].

48. F. Margot, S. Lisi, I. Cucchi, E. Cappelli, A. Hunter, I. Guttiérrez-Lezama, K. Ma, F. von Rohr, C. Berthod, F. Petocchi, S. Poncé, N. Marzari, M. Gibertini, A. Tamai, A. F. Morpurgo, and F. Baumberger, Electronic structure of few-layer black phosphorus from µ-ARPES, Nano Letters 23, 6433 (2023) [arXiv].

47. S. Poncé, M. Royo, M. Gibertini, N. Marzari, and M. Stengel,  Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions, Phys. Rev. Lett. 130, 166301 (2023) [arXiv].

46. S. Poncé, M. Royo, M. Stengel, N. Marzari, and M. Gibertini, Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials, Phys. Rev. B 107, 155424 (2023) [arXiv].

45. C. Lin, S. Poncé, and N. Marzari, General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials (2022), npj Computational Materials 8, 236 (2022) [arXiv].

44. J. Leveillee, S. Poncé, N. L. Adamski, C. G. Van de Walle, and F. Giustino, Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN2 and MgSiN2, Appl. Phys. Lett. 120, 202106 (2022) [arXiv].

43. C. Q. Xia, S. Poncé, J. Peng, A. M. Ulatowski, J. B. Patel, A. D. Wright, R. L. Milot, H. Kraus, Q. Lin, L. M. Herz, F. Giustino, and M. B. Johnston, Ultrafast Photo-Induced Phonon Hardening due to Pauli Blocking in MAPbI3 Single-Crystal and Polycrystalline Perovskites, J. Phys. Mater. 4, 044017 (2021).

42. R. Kobayashi, T. P. M. Goumans, N. O. Carstensen, T. M. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, M. Bercx, S. P. Huber, C. S. Adorf, and L. Talirz, Virtual Computational Chemistry Teaching Laboratories – Hands-On at a Distance, J. Chem. Educ. 98, 3163 (2021).

41. J. Bouquiaux, S. Poncé, Y. Jia, A. Miglio, M. Mikami, and X. Gonze, Importance of Long-Range Channel Sr Displacements for the Narrow Emission in Sr[Li2Al2O2N2]: Eu2+ Phosphor, Advanced Optical Materials 2100649 (2021) [arXiv].

40. S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini and F. Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Phys. Rev. Research 3, 043022 (2021) [arXiv].

39. S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari and G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021) [arXiv].

38. C. Q. Xia, J. Peng, S. Poncé, J. B. Patel, A. D. Wright, T. W. Crothers, M. U. Rothmann, J. Borchert, R. L. Milot, H. Kraus, Q. Lin, F. Giustino, L. M. Herz, and M. B. Johnston, Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors, The Journal of Physical Chemistry Letters 12, 3607 (2021) [arXiv].

37. F. Macheda, S. Poncé, F. Giustino and N. Bonini, Theory and Computation of Hall Scattering Factor in Graphene, Nano Letters 20, 8861 (2020) [arXiv].

36. S. Poncé and F. Giustino, Structural, electronic, elastic, power, and transport properties of β−Ga2O3 from first principles, Physical Review Research 2, 033102 (2020).

35. H. Paudyal, S. Poncé, F. Giustino and E.R. Margine, Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory, Physical Review B 101, 214515 (2020) [arXiv].

34. Y. Jia, S. Poncé, A. Miglio, M. Mikami and X. Gonze, Design rule for the emission linewidth of Eu2+-activated phosphors, Journal of Luminescence 224, 117258 (2020) [arXiv].

33. S. Poncé, W. Li, S. Reichardt and F. Giustino, First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials, Reports on Progress in Physics 83, 036501 (2020) [arXiv].

32. G. Pizzi et al., Wannier90 as a community code: new features and applications, Journal of Physics: Condensed Matter 32, 165902 (2020).

31. Y. Jia, S. Poncé, A. Miglio, M. Mikami and X. Gonze, Beyond the one-dimensional configuration coordinate model of photoluminescence, Physical Review B 100, 155109 (2019).

30. S. Poncé, D. Jena  and F. Giustino, Route to high hole mobility in GaN via reversal of crystal-field splitting, Physical Review Letters 123, 096602 (2019) - [arXiv].

29. S. Poncé, D. Jena  and F. Giustino, Hole mobility of strained GaN from first principles, Physical Review B 100, 085204 (2019) - [ArXiV]. 

28. W. H. Sio, C. Verdi, S. Poncé,  and F. Giustino, Polarons from First Principles, without Supercells, Physical Review Letters 122, 246403 (2019).

27. W. H. Sio, C. Verdi, S. Poncé,  and F. Giustino, Ab initio theory of polarons: Formalism and applications, Physical Review B 99, 235139 (2019).

26.  W. Li, S. Poncé,  and F. Giustino, Dimensional Crossover in the Carrier Mobility of Two-Dimensional Semiconductors: The Case of InSe, Nano Letters 19, 1774 (2019).

25. S. Poncé, M. Schlipf, and F. Giustino, Origin of Low Carrier Mobilities in Halide Perovskites, ACS Energy Letters 4, 456 (2019).

24. M. Schlipf, S. Poncé, and F. Giustino, Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH3NH3PbI3 from multiphonon Fröhlich coupling, Physical Review Letters 121, 086402 (2018).

23. F. Caruso, C. Verdi, S. Poncé, and F. Giustino,  Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2, Physical Review B 97, 165113 (2018).

22. S. Poncé, E.R. Margine, and F. Giustino, Towards predictive many-body calculations of carrier mobilities in semiconductors, Physical Review B 97, 121201(R) (2018).

21. P. Giannozzi  et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017). 

20. Y. Jia, A. Miglio, S. Poncé, M. Mikami, and X. Gonze, First-principles study of the luminescence of Eu3+-doped phosphors, Physical Review B 96, 125132 (2017).

19. C. Heil, S. Poncé, H. Lambert, M. Schlipf, E. R. Margine, and F. Giustino, Origin of Superconductivity and Latent Charge Density Wave in NbS2, Physical Review Letters 119, 087003 (2017).

18. Y. Jia, S. Poncé, A. Miglio, M. Mikami, and X. Gonze, Assessment of First-Principles and Semi-empirical Methodologies for Absorption and Emission Energies of Ce3+-Doped Luminescent Materials, Advanced Optical Materials 1600997 (2017).

17. W. A. Saidi, S. Poncé, and B. Monserrat, Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles, The Journal of Physical Chemistry Letters 7, 5247 (2016).

16. S. Poncé, E.R. Margine, C. Verdi, and F. Giustino, EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions, Computer Physics Communications 209, 116 (2016).

15. X. Gonze et al., Recent developments in the ABINIT software package, Computer Physics Communications 205, 106 (2016).

14. J. Laflamme Janssen, Y. Gillet, S. Poncé, A. Martin, M. Torrent, and X. Gonze, Precise effective masses from density functional perturbation theory, Physical Review B 93, 205147 (2016).

13.  J. Yongchao, A. Miglio, S. Poncé, X. Gonze, and M. Mikami, First-principles study of Ce3+-doped lanthanum silicate nitride phosphors: Neutral excitation, stokes shift and luminescent center identification, Physical Review B 93, 15511 (2016).

12. S. Poncé, J. Yongchao, M. Giantomassi, M. Mikami, and X. Gonze, Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles, The Journal of Physical Chemistry C 120, 4040 (2016).

11. G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, and M. Côté, Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure, Physical Review B 92, 085137 (2015).

10. S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, Temperature dependence of the electronic structure of semiconductors and insulators, Journal of Chemical Physics 143, 102813 (2015).

9. A. Marini, S. Poncé, and X. Gonze, Rigorous many--body perturbation theory approach to the electron--phonon interaction, with density--functional theory as a starting point, Physical Review B 91, 224310 (2015). 

8. S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini,  M. Côté, and  X. Gonze, The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation, Physical Review B 90, 214304 (2014).

7. G. Antonius, S. Poncé, P. Boulanger, M. Côté, and  X. Gonze, Many-body effects on the zero-point renormalization of the band structure, Physical Review Letters 112, 215501 (2014).

6. B. Van Troeye, Y. Gillet, S. Poncé, and X. Gonze, First-principles characterization of the electronic and optical properties of hexagonal LiIO3, Optical Materials 36, 1494 (2014).

5. S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, and X. Gonze, Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo, Computational Materials Science 83, 341 (2014) - [ArXiv].

4. B. Bertrand*, S. Poncé, D. Waroquiers, M. Stankovski, M. Giantomassi, M. Mikami, and X. Gonze, Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application, Physical Review B 88, 075136 (2013).

3.  S. Poncé, B. Bertrand, P.F. Smet, D. Poelman, M. Mikami, and X. Gonze, First-principles and experimental characterization of the electronic and optical properties of CaS and CaO, Optical Materials 35, 1477 (2013).

2. D. Waroquiers, A. Lherbier, A. Miglio, M. Stankovski, S. Poncé, M.J.T. Oliveira, M. Giantomassi, G.M. Rignanese, and X. Gonze, Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory, Physical Review B 87, 075121 (2013). 

1. G. Bonny, D. Terentyev, R.C. Pasianot, S. Poncé, and A. Bakaev, Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy, Modelling and Simulation in Materials Science and Engineering 19, 085008 (2011).

1. S. Poncé, D. Jena and F. Giustino, Improving hole mobility in electronic devices, Oxford University Innovation Limited, Ref: N416731GB (2019).