1. S. Liu, Z. Chang, X.-L. Zhang, K.-P. Yuan, Y.-F. Gao, D.-W. Tang
    Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction.
    Rare Metals (2023)
  2. L. Hayen, J. Choi, D. Combs, R. Taylor, S. Baeßler, N. Birge, L. Broussard, C. Crawford, N. Fomin, M. Gericke, F. Gonzalez, A. Jezghani, N. Macsai, M. Makela, D. Mathews, R. Mammei, M. McCrea, A. Mendelsohn, A. Nelsen, G. Riley, T. Shelton, S. Sjue, E. Smith, A. Young, B. Zeck
    Precision pulse shape simulation for proton detection at the Nab experiment.
    Physical Review C 6, 065503, (2023)
  3. A. Chaves, M. Pizzochero, D. Larson, A. Antonelli, E. Kaxiras
    Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics.
    Journal of Computational Electronics (2023)
  4. P. Graziosi, Z. Li, N. Neophytou
    ElecTra code: Full-band electronic transport properties of materials.
    Computer Physics Communications 287, 108670, (2023)
  5. C. Artini, G. Pennelli, P. Graziosi, Z. Li, N. Neophytou, C. Melis, L. Colombo, E. Isotta, K. Lohani, P. Scardi, A. Castellero, M. Baricco, M. Palumbo, S. Casassa, L. Maschio, M. Pani, G. Latronico, P. Mele, F. Di Benedetto, G. Contento, M. De Riccardis, R. Fucci, B. Palazzo, A. Rizzo, V. Demontis, D. Prete, M. Isram, F. Rossella, A. Ferrario, A. Miozzo, S. Boldrini, E. Dimaggio, M. Franzini, S. Galliano, C. Barolo, S. Mardi, A. Reale, B. Lorenzi, D. Narducci, V. Trifiletti, S. Milita, A. Bellucci, D. Trucchi
    Roadmap on thermoelectricity.
    Nanotechnology 29, 292001, (2023)
  6. J. Sun, A. Minnich
    Transport and noise of hot electrons in GaAs using a semianalytical model of two-phonon polar optical phonon scattering.
    Physical Review B 20, 205201, (2023)
  7. D. Desai, J. Park, J.-J. Zhou, M. Bernardi
    Dominant Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal Na3Bi.
    Nano Letters 9, 3947-3953, (2023)
  8. S. Poncé, M. Royo, M. Stengel, N. Marzari, M. Gibertini
    Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials.
    Physical Review B 15, 155424, (2023)
  9. G. Özbal Sargın, S. Sarikurt, H. Sevinçli, C. Sevik
    The peculiar potential of transition metal dichalcogenides for thermoelectric applications: A perspective on future computational research.
    Journal of Applied Physics 15, (2023)
  10. S. Song, Y. Sun, S. Liu, J.-H. Yang, X.-G. Gong
    General rules and applications for screening high phonon-limited mobility in two-dimensional semiconductors.
    Physical Review B 15, 155101, (2023)
  11. X. Yin, L. Zhou, Q. Wang, Y. Liao, B. Lv
    High thermoelectric performance of TlInSe3 with ultra-low lattice thermal conductivity.
    Frontiers in Physics 11, (2023)
  12. D. Christiansen, M. Selig, J. Biegert, A. Knorr
    Theory of x-ray absorption spectroscopy: A microscopic Bloch equation approach for two-dimensional solid states.
    Physical Review Research 2, 023002, (2023)
  13. S. Das, M. Rosul, M. Zebarjadi
    Optimization of the Thermoelectric Properties of SnSe2 Using First-Principles Calculations.
    The Journal of Physical Chemistry C 14, 6916-6924, (2023)
  14. M. Zhu, H. Yao, L. Jiang, Y. Zheng
    Nontrivial effect of spin-orbit coupling on the intrinsic resistivity of ferromagnetic gadolinium.
    Physical Review B 11, 115101, (2023)
  15. L. Zhou, C. Hu, S. Chen, Q. Dai, J. Wei, Y. Liao, X. Wang, B. Lv, W. Wang
    Understanding the origins of low lattice thermal conductivity in a novel two-dimensional monolayer NaCuS for achieving medium-temperature thermoelectric applications.
    Applied Surface Science 614, 156167, (2023)
  16. P. Adebambo, G. Adebayo, R. Guerra, D. Ceresoli
    Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt).
    Journal of Physics and Chemistry of Solids 174, 111196, (2023)
  17. L. Peng, Y. Huang, J. Zhou, Z. Sun
    Polar Optical-Phonon Dominated Electrical Transport in Ti2CO2 MXene.
    The Journal of Physical Chemistry C 6, 3349-3354, (2023)
  18. D. Catherall, A. Minnich
    High-field charge transport and noise in p -Si from first principles.
    Physical Review B 3, 035201, (2023)
  19. D. Guo, Z. Xu, H. Zhang, C. Li, J. Sun, X. Luo, Y. Ma
    Anharmonic phonon renormalization assisted acoustic branch scattering induces ultralow thermal conductivity and high thermoelectric performance of 2D SnSe.
    Journal of Alloys and Compounds 932, 167525, (2023)
  20. L. Zhou, Q. Wang, M. Xu, C. Hu, X. Deng, Y. Li, B. Lv, W. Wang
    Excellent thermoelectric properties of the Tl2S3 monolayer for medium-temperature applications.
    Nanoscale 17, 7971-7979, (2023)
  21. N. Koshi, A. Mandia, B. Muralidharan, S.-C. Lee, S. Bhattacharjee
    Can magnetotransport properties provide insight into the functional groups in semiconducting MXenes?.
    Nanoscale 24, 10254-10263, (2023)
  22. Y. Zhu, R. Long
    Twist angle can expand charge carrier diffusion length in bilayer black phosphorus: ab initio quantum dynamics.
    Journal of Materials Chemistry A 26, 14005-14014, (2023)
  23. Z. Ban, Y. Shi, N. Huang, L. Li, X. Lu, H. Zhu, Q. Shi, W. Huang, T. Cui
    Modeling Terahertz Properties of Vanadium Dioxide by Ab Initio Computational Scheme and its Experimental Verification.
    Physical Review Applied 6, 064095, (2022)
  24. Y. Ye, M. Weng, W. Zhang, W. Lin, T. Chen, F. Pan, J. Zheng, L.-W. Wang
    Calculating electron-phonon coupling matrix: Theory introduction, code development and preliminary application.
    Science China Technological Sciences 1, 204-214, (2022)
  25. H.-Y. Chen, D. Sangalli, M. Bernardi
    First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe2.
    Physical Review Research 4, 043203, (2022)
  26. P. Cheng, J. Sun, S.-N. Sun, A. Choi, A. Minnich
    High-field transport and hot-electron noise in GaAs from first-principles calculations: Role of two-phonon scattering.
    Physical Review B 24, 245201, (2022)
  27. J. Backman, Y. Lee, M. Luisier
    Electron-phonon calculations using a Wannier-based supercell approach: Applications to the monolayer MoS2 mobility.
    Solid-State Electronics 198, 108461, (2022)
  28. J. Park, Z. Wu, J. Lawson
    Mixed-Domain Charge Transport in the S–Se System from First-Principles.
    ACS Materials Letters 12, 2579-2589, (2022)
  29. J. Park, Y. Luo, J.-J. Zhou, M. Bernardi
    Many-body theory of phonon-induced spin relaxation and decoherence.
    Physical Review B 17, 174404, (2022)
  30. J. Park, J.-J. Zhou, Y. Luo, M. Bernardi
    Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter.
    Physical Review Letters 19, 197201, (2022)
  31. S. Chen, P. Salzbrenner, B. Monserrat
    Nonuniform grids for Brillouin zone integration and interpolation.
    Physical Review B 15, 155102, (2022)
  32. H. Shao, D. Ding, L. Zhang, C.-K. Dong, H. Zhang
    Thermoelectric performance in a Si allotrope with ultralow thermal conductivity: a first-principles study combining phonon-limited electronic transport calculations.
    Materials Today Physics 27, 100756, (2022)
  33. X. Zhang, S. Li, A. Wang, H. Bao
    Pressure-dependent thermal conductivity in Al, W, and Pt: Role of electrons and phonons.
    Physical Review B 9, 094313, (2022)
  34. R. Claes, G. Brunin, M. Giantomassi, G.-M. Rignanese, G. Hautier
    Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities.
    Physical Review B 9, 094302, (2022)
  35. M. Rosul, M. Zebarjadi
    Effect of Electron–Phonon Interaction and Ionized Impurity Scattering on the Room-Temperature Thermoelectric Properties of Bulk MoSe2.
    The Journal of Physical Chemistry C 35, 15011-15018, (2022)
  36. K. Yuan, X. Zhang, Z. Chang, Z. Yang, D. Tang
    Pressure-Induced Anisotropic to Isotropic Thermal Transport and Promising Thermoelectric Performance in Layered InSe.
    ACS Applied Energy Materials 9, 10690-10701, (2022)
  37. F. Caruso, D. Novko
    Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation.
    Advances in Physics: X 1, (2022)
  38. N. Fedorova, A. Cepellotti, B. Kozinsky
    Anomalous Thermoelectric Transport Phenomena from First‐Principles Computations of Interband Electron–Phonon Scattering.
    Advanced Functional Materials 36, 2111354, (2022)
  39. A. Cepellotti, J. Coulter, A. Johansson, N. Fedorova, B. Kozinsky
    Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations.
    Journal of Physics: Materials 3, 035003, (2022)
  40. S. Rezaei, M. Zebarjadi, K. Esfarjani
    Calculation of thermomagnetic properties using first-principles density functional theory.
    Computational Materials Science 210, 111412, (2022)
  41. S. Borah, D. Yadav, M. Trushin, F. Pauly
    Phonon-assisted carrier cooling in h -BN/graphene van der Waals heterostructures.
    Physical Review B 24, 245419, (2022)
  42. Y. Shen, Q. Wang
    Pentagon-based 2D materials: Classification, properties and applications.
    Physics Reports 964, 1-42, (2022)
  43. A. Shafique, H. Aboushehada, A. Samad, U. Schwingenschlögl
    Excellent Thermoelectric Performance of the Metal Sulfide CuTaS3.
    ACS Applied Energy Materials 6, 7364-7370, (2022)
  44. R. D’Souza, J. Querales-Flores, J. Cao, S. Fahy, I. Savić
    Temperature Induced Band Convergence, Intervalley Scattering, and Thermoelectric Transport in p-Type PbTe.
    ACS Applied Energy Materials 6, 7260-7268, (2022)
  45. J. Xi, Z. Zhu, L. Xi, J. Yang
    Perspective of the electron–phonon interaction on the electrical transport in thermoelectric/electronic materials.
    Applied Physics Letters 19, 190503, (2022)
  46. Y. Luo, B. Chang, M. Bernardi
    Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons.
    Physical Review B 15, 155132, (2022)
  47. M. Lian, Y.-C. Wang, S. Peng, Y. Zhao
    Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction.
    Chinese Journal of Chemical Physics 2, 270-280, (2022)
  48. A. Jayaraj, I. Siloi, M. Fornari, M. Nardelli
    Relaxation time approximations in PAOFLOW 2.0.
    Scientific Reports 1, 4993, (2022)
  49. M. Varjovi, M. Kilic, E. Durgun
    Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications.
    Physical Review Materials 3, 034004, (2022)
  50. M. Pickem, E. Maggio, J. Tomczak
    Prototypical many-body signatures in transport properties of semiconductors.
    Physical Review B 8, 085139, (2022)
  51. N. Protik, C. Li, M. Pruneda, D. Broido, P. Ordejón
    The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations.
    npj Computational Materials 1, 28, (2022)
  52. I.-T. Lu, J.-J. Zhou, J. Park, M. Bernardi
    First-principles ionized-impurity scattering and charge transport in doped materials.
    Physical Review Materials 1, L010801, (2022)
  53. Y. Shen, D. Ni, Y. Chen, J. Sun, Q. Wang
    A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance.
    Physical Chemistry Chemical Physics 44, 27413-27422, (2022)
  54. J. Liu, G. Tang, J. Zhou, J. Hong
    Two-dimensional electronic structure for high thermoelectric performance in halide perovskite Cs2Au(i)Au(iii)I6.
    Physical Chemistry Chemical Physics 40, 24975-24982, (2022)
  55. E. Kioupakis, S. Chae, K. Bushick, N. Pant, X. Zhang, W. Lee
    Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations.
    Journal of Materials Research 23, 4616-4637, (2021)
  56. 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)
  57. 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 11, 5372-5379, (2021)
  58. S. Poncé, F. Macheda, E. Margine, N. Marzari, N. Bonini, F. Giustino
    First-principles predictions of Hall and drift mobilities in semiconductors.
    Physical Review Research 4, 043022, (2021)
  59. 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)
  60. 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)
  61. 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)
  62. X. Qing, C. Zhang, J. Gong, S. Chen
    Ab initio study of photoelectric properties in ZnO transparent conductive oxide.
    Vacuum 191, 110391, (2021)
  63. T. Fan, A. Oganov
    AICON2: A program for calculating transport properties quickly and accurately.
    Computer Physics Communications 266, 108027, (2021)
  64. 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)
  65. 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, (2021)
  66. B. Kozinsky, D. Singh
    Thermoelectrics by Computational Design: Progress and Opportunities.
    Annual Review of Materials Research 1, 565-590, (2021)
  67. M. Wais, K. Held, M. Battiato
    Numerical solver for the time-dependent far-from-equilibrium Boltzmann equation.
    Computer Physics Communications 264, 107877, (2021)
  68. 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)
  69. 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)
  70. 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)
  71. 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)
  72. 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)
  73. A. Choi, P. Cheng, B. Hatanpää, A. Minnich
    Electronic noise of warm electrons in semiconductors from first principles.
    Physical Review Materials 4, 044603, (2021)
  74. 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)
  75. J. Lee, S. Zhang, D. Reichman
    Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons.
    Physical Review B 11, 115123, (2021)
  76. D. Yadav, F. Pauly, M. Trushin
    Charge-carrier thermalization in bulk and monolayer CdTe from first principles.
    Physical Review B 12, 125113, (2021)
  77. 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)
  78. T. Sohier, M. Gibertini, N. Marzari
    Profiling novel high-conductivity 2D semiconductors.
    2D Materials (2020)
  79. 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)
  80. 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)
  81. H.-Y. Chen, D. Sangalli, M. Bernardi
    Exciton-Phonon Interaction and Relaxation Times from First Principles.
    Physical Review Letters 10, 107401, (2020)
  82. 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)
  83. I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
    Ab initio electron-defect interactions using Wannier functions.
    npj Computational Materials 1, 17, (2020)