1. T. Truttmann, J.-J. Zhou, I.-T. Lu, A. Rajapitamahuni, F. Liu, T. Mates, M. Bernardi, B. Jalan
    Combined experimental-theoretical study of electron mobility-limiting mechanisms in SrSnO3.
    Communications Physics 1, 241, (2021)
  2. H. Liu, I. Klein, J. Michelsen, S. Cushing
    Element-specific electronic and structural dynamics using transient XUV and soft X-ray spectroscopy.
    Chem 10, 2569-2584, (2021)
  3. I. Maliyov, J. Park, M. Bernardi
    Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves.
    Physical Review B 10, L100303, (2021)
  4. J.-J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi
    Ab Initio Electron-Phonon Interactions in Correlated Electron Systems.
    Physical Review Letters 12, 126404, (2021)
  5. X. Qing, C. Zhang, J. Gong, S. Chen
    Ab initio study of photoelectric properties in ZnO transparent conductive oxide.
    Vacuum 191, 110391, (2021)
  6. T. Fan, A. Oganov
    AICON2: A program for calculating transport properties quickly and accurately.
    Computer Physics Communications 266, 108027, (2021)
  7. S. Mu, A. Rowberg, J. Leveillee, F. Giustino, C. Van de Walle
    First-principles study of electron transport in ScN.
    Physical Review B 7, 075118, (2021)
  8. R. Gupta, B. Dongre, J. Carrete, C. Bera
    Thermoelectric properties of the SnS monolayer: Fully ab initio and accelerated calculations.
    Journal of Applied Physics 5, 054301, (2021)
  9. B. Kozinsky, D. Singh
    Thermoelectrics by Computational Design: Progress and Opportunities.
    Annual Review of Materials Research 1, 565-590, (2021)
  10. M. Wais, K. Held, M. Battiato
    Numerical solver for the time-dependent far-from-equilibrium Boltzmann equation.
    Computer Physics Communications 264, 107877, (2021)
  11. N.-E. Lee, H.-Y. Chen, J.-J. Zhou, M. Bernardi
    Facile ab initio approach for self-localized polarons from canonical transformations.
    Physical Review Materials 6, 063805, (2021)
  12. S. Gao, H.-Y. Chen, M. Bernardi
    Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis.
    npj Computational Materials 1, 85, (2021)
  13. X. Tong, M. Bernardi
    Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials.
    Physical Review Research 2, 023072, (2021)
  14. A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson, K. Persson, A. Jain
    Efficient calculation of carrier scattering rates from first principles.
    Nature Communications 1, 2222, (2021)
  15. D. Desai, B. Zviazhynski, J.-J. Zhou, M. Bernardi
    Magnetotransport in semiconductors and two-dimensional materials from first principles.
    Physical Review B 16, L161103, (2021)
  16. A. Choi, P. Cheng, B. Hatanpää, A. Minnich
    Electronic noise of warm electrons in semiconductors from first principles.
    Physical Review Materials 4, 044603, (2021)
  17. Z. Gao, T. Zhu, K. Sun, J.-S. Wang
    Highly Anisotropic Thermoelectric Properties of Two-Dimensional As2Te3.
    ACS Applied Electronic Materials 4, 1610-1620, (2021)
  18. J. Lee, S. Zhang, D. Reichman
    Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons.
    Physical Review B 11, 115123, (2021)
  19. A. Afzalian, E. Akhoundi, G. Gaddemane, R. Duflou, M. Houssa
    Advanced DFT-NEGF Transport Techniques for Novel 2-D Material and Device Exploration Including HfS₂/WSe₂ van der Waals Heterojunction TFET and WTe₂/WS₂ Metal/Semiconductor Contact.
    IEEE Transactions on Electron Devices 1-8, (2021)
  20. A. Balvanz, J. Qu, S. Baranets, E. Ertekin, P. Gorai, S. Bobev
    New n-Type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization, and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu).
    Chemistry of Materials 24, 10697-10707, (2020)
  21. T. Sohier, M. Gibertini, N. Marzari
    Profiling novel high-conductivity 2D semiconductors.
    2D Materials (2020)
  22. V. Jhalani, J.-J. Zhou, J. Park, C. Dreyer, M. Bernardi
    Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN.
    Physical Review Letters 13, 136602, (2020)
  23. J. Park, J.-J. Zhou, V. Jhalani, C. Dreyer, M. Bernardi
    Long-range quadrupole electron-phonon interaction from first principles.
    Physical Review B 12, 125203, (2020)
  24. H.-Y. Chen, D. Sangalli, M. Bernardi
    Exciton-Phonon Interaction and Relaxation Times from First Principles.
    Physical Review Letters 10, 107401, (2020)
  25. N.-E. Lee, J.-J. Zhou, H.-Y. Chen, M. Bernardi
    Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory.
    Nature Communications 1, 1607, (2020)
  26. I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
    Ab initio electron-defect interactions using Wannier functions.
    npj Computational Materials 1, 17, (2020)
  27. J. Park, J.-J. Zhou, M. Bernardi
    Spin-phonon relaxation times in centrosymmetric materials from first principles.
    Physical Review B 4, 045202, (2020)
  28. J.-J. Zhou, M. Bernardi
    Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3.
    Physical Review Research 3, 033138, (2019)
  29. V. Jhalani, H.-Y. Chen, M. Palummo, M. Bernardi
    Precise radiative lifetimes in bulk crystals from first principles: the case of wurtzite gallium nitride.
    Journal of Physics: Condensed Matter 8, 084001, (2019)
  30. H.-Y. Chen, V. Jhalani, M. Palummo, M. Bernardi
    Ab initio calculations of exciton radiative lifetimes in bulk crystals, nanostructures, and molecules.
    Physical Review B 7, 075135, (2019)
  31. I.-T. Lu, J.-J. Zhou, M. Bernardi
    Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility.
    Physical Review Materials 3, 033804, (2019)
  32. J.-J. Zhou, O. Hellman, M. Bernardi
    Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles.
    Physical Review Letters 22, 226603, (2018)
  33. L. Agapito, M. Bernardi
    Ab initio electron-phonon interactions using atomic orbital wave functions.
    Physical Review B 23, 235146, (2018)
  34. H.-Y. Chen, M. Palummo, D. Sangalli, M. Bernardi
    Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides.
    Nano Letters 6, 3839-3843, (2018)
  35. N.-E. Lee, J.-J. Zhou, L. Agapito, M. Bernardi
    Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal.
    Physical Review B 11, 115203, (2018)
  36. V. Jhalani, J.-J. Zhou, M. Bernardi
    Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop.
    Nano Letters 8, 5012-5019, (2017)
  37. J.-J. Zhou, M. Bernardi
    Ab initioelectron mobility and polar phonon scattering in GaAs.
    Physical Review B 20, 201201, (2016)