1. N. Vukmirović
    Grid-free evaluation of phonon-limited electronic relaxation times and transport properties.
    Computer Physics Communications 312, 109583, (2025)
  2. B. Chang, I. Timrov, J. Park, J.-J. Zhou, N. Marzari, M. Bernardi
    First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4.
    Physical Review Research 1, L012073, (2025)
  3. R. Zhou, H.-P. Liang, H. Shi, Y. Duan
    Electron-phonon coupling in half-Heusler compounds: A comparative study of TiCoSb and TiNiSn.
    Physical Review B 11, 115201, (2025)
  4. B. Li, H. Cairney, Y. Jin, J. Park, S. Sohoni, L. Lloyd, Y. Liu, J. Jureller, Y. Ryu, S. Chariton, V. Prakapenka, R. Schaller, G. Galli, G. Engel
    Connectivity-Dependent Exciton–Phonon Coupling in Cesium Bismuth Halide Quantum Dots.
    ACS Nano 10, 10359-10368, (2025)
  5. S. Guha, S. Bhattacharya, S. Mahapatra
    Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors.
    Journal of Applied Physics 9, (2025)
  6. P. Li, L. Gao, L. Tao, J. Pan, F. Lim, Y.-F. Zhang, S. Du
    Semiconducting Scandium/Yttrium Chalcohalides: Promising Visible-Light-Driven Photocatalysts for Overall Water Splitting.
    ACS Catalysis 6, 4533-4540, (2025)
  7. J. Park, A. Ganose, Y. Xia
    Advances in theory and computational methods for next-generation thermoelectric materials.
    Applied Physics Reviews 1, (2025)
  8. S. Taioli, M. Dapor
    Advancements in secondary and backscattered electron energy spectra and yields analysis: From theory to applications.
    Surface Science Reports 1, 100646, (2025)
  9. S. Liu, H. Xiang, X.-G. Gong, J.-H. Yang
    Intrinsic Breakdown Strength: Theoretical Derivation and First-Principles Calculations.
    Physical Review Letters 8, 086301, (2025)
  10. Z. Yang, M. Zhang, X. Xu, X. Lan, J. Wang, C. Liu, L. Tan
    Extremely low phonon thermal conductivity of CdHgPb originating from quasi-rattling atoms.
    Physica Scripta 3, 035963, (2025)
  11. P. Graziosi, R. Della Valle, T. Salzillo, S. D'Agostino, M. Zangari, E. Cané, M. Masino, E. Venuti
    Electron-phonon coupling and mobility modeling in organic semiconductors: Method and application to two tetracene polymorphs.
    Physical Review Materials 2, 024603, (2025)
  12. J. Sjakste, R. Sen, N. Vast, J. Saint-Martin, M. Ghanem, P. Dollfus, F. Murphy-Armando, J. Kanasaki
    Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions.
    The Journal of Chemical Physics 6, (2025)
  13. R. Duflou, G. Gaddemane, M. Houssa, A. Afzalian
    Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations.
    Computer Physics Communications 307, 109430, (2025)
  14. R. Claes, S. Poncé, G.-M. Rignanese, G. Hautier
    Phonon-limited electronic transport through first principles.
    Nature Reviews Physics 2, 73-90, (2025)
  15. P. Robinson, A. Rettig, H. Dinh, M. Chen, J. Lee
    Condensed‐Phase Quantum Chemistry.
    WIREs Computational Molecular Science 1, (2025)
  16. T. Fan, A. Oganov
    Combining machine-learning models with first-principles high-throughput calculations to accelerate the search for promising thermoelectric materials.
    Journal of Materials Chemistry C 3, 1439-1448, (2025)
  17. B. Chang, M. Bernardi
    Bandlike charge transport and electron–phonon coupling in organic molecular crystals.
    Journal of Physics: Condensed Matter 9, 095704, (2024)
  18. J. Quan, C. Carbogno, M. Scheffler
    Carrier mobility of strongly anharmonic materials from first principles.
    Physical Review B 23, 235202, (2024)
  19. I.-T. Lu, D. Shin, M. Svendsen, H. Hübener, U. De Giovannini, S. Latini, M. Ruggenthaler, A. Rubio
    Cavity-enhanced superconductivity in MgB 2 from first-principles quantum electrodynamics (QEDFT).
    Proceedings of the National Academy of Sciences 50, (2024)
  20. X. Zhang, C. Shao, H. Bao
    Cryogenic thermal transport properties from accelerated first-principles calculations: Role of boundary and isotope scattering.
    Physical Review B 22, 224301, (2024)
  21. T. Vu, N. Hiep, H. Phuc, B. Hoi, A. Kartamyshev, N. Hieu
    Raman response, piezoelectricity, and transport properties of the two-dimensional Janus HfSiX3H (X=N/P/As) semiconductors: A first-principles study.
    Physical Review B 23, 235403, (2024)
  22. V. Zhukov, E. Chulkov
    Comparative ab initio study of the electronic structure and thermoelectric properties of tin selenide with electron and hole conductivity.
    Physica B: Condensed Matter 695, 416529, (2024)
  23. M. Yoon, G. Samolyuk, K. Li, J. Haynes, T. Aytug
    First-Principles Calculations of the Electrical Conductivity of Carbon Nanotubes Functionalized with Copper and Nitrogen: Implications for Electronics, Energy Storage, and Nanodevices.
    ACS Applied Nano Materials 23, 26777-26784, (2024)
  24. M.-Y. Yu, C.-L. Yang, X. Li, Y. Liu, W. Zhao
    Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms.
    Journal of Physics D: Applied Physics 4, 045506, (2024)
  25. K. Venkatakrishnan, V. Sharma, S. Sahoo
    Computational advances for energy conversion: Unleashing the potential of thermoelectric materials.
    Solid State Sciences 157, 107707, (2024)
  26. F. Liu, Z. Yang, D. Abramovitch, S. Guo, K. Mkhoyan, M. Bernardi, B. Jalan
    Deep-ultraviolet transparent conducting SrSnO 3 via heterostructure design.
    Science Advances 44, (2024)
  27. D. Abramovitch, J. Mravlje, J.-J. Zhou, A. Georges, M. Bernardi
    Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of SrVO3.
    Physical Review Letters 18, 186501, (2024)
  28. Q.-L. Yang, F.-C. Meng, W. Li, Z. Wang, H.-X. Deng, S.-H. Wei, F.-l. Ning, J.-W. Luo
    First-principles investigation of microscopic mechanisms underlying hole mobilities in diamond, silicon, and germanium.
    Physical Review B 15, 155203, (2024)
  29. M. Haouam, A. Hamidani, N. Rebah, K. Zanat
    High Thermoelectric Performance of a Novel Layered Structure CdSbX3 (X = S and Se).
    Journal of Electronic Materials 1, 389-402, (2024)
  30. M. Jakhar, P. Chauhan, A. Kumar, R. Pandey
    Theoretical advances in predicting the thermoelectric performance of materials.
    2D Materials 1, 013001, (2024)
  31. N. Roisin, G. Brunin, G.-M. Rignanese, D. Flandre, J.-P. Raskin, S. Poncé
    Phonon-limited mobility for electrons and holes in highly-strained silicon.
    npj Computational Materials 1, 242, (2024)
  32. L. Ranalli, C. Verdi, M. Zacharias, J. Even, F. Giustino, C. Franchini
    Electron mobilities in SrTiO3 and KTaO3 : Role of phonon anharmonicity, mass renormalization, and disorder.
    Physical Review Materials 10, 104603, (2024)
  33. B. Hatanpää, A. Minnich
    Valleytronics and negative differential resistance in cubic boron nitride: A first-principles study.
    Physical Review Materials 10, 104602, (2024)
  34. L. Yang, Y.-L. Wan, C.-E. Hu, H.-Y. Geng, X.-R. Chen
    Novel Janus 2H-Tl2SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance.
    The Journal of Physical Chemistry C 40, 16930-16942, (2024)
  35. J.-M. Lihm, S. Poncé, C.-H. Park
    Self-consistent electron lifetimes for electron-phonon scattering.
    Physical Review B 12, L121106, (2024)
  36. Y. Mu, S. Liu, Y. Wang, Z. Liu, M. Zhao
    Understanding electron transport mechanisms in monolayer MoS2 transistors: Impact of lattice phonon scattering and localized charge traps.
    Physical Review B 11, 115414, (2024)
  37. Y. Zhong, S. Liu, B. Zhang, Z. Tao, Y. Sun, W. Chu, X.-G. Gong, J.-H. Yang, H. Xiang
    Accelerating the calculation of electron–phonon coupling strength with machine learning.
    Nature Computational Science 8, 615-625, (2024)
  38. X. Ding, X. Jin, Z. Chang, D. Li, X. Zhou, X. Yang, R. Wang
    Anharmonicity-induced phonon hardening and anomalous thermal transport in ScZn.
    Physical Review B 5, 054304, (2024)
  39. Z. Guo Ban, Y. Shi, N. Qian Huang, Z. Kui Meng, S. Chen Zhu
    Metal-like monoclinic phase and terahertz characteristics in ultrafast phase transition of photoexcited VO2.
    Journal of Applied Physics 5, (2024)
  40. Y. Chang, P. Bai, X. Zhao, X. Cui
    Exploring hot carrier relaxation dynamics in MoSi2N4 monolayer for photocatalytic applications: Insights into electron-phonon coupling mechanisms.
    Applied Surface Science 664, 160237, (2024)
  41. T.-H. Wang
    Ideal two-dimensional electronic structure in bulk lead titanate for superior thermoelectrics.
    Results in Physics 62, 107850, (2024)
  42. S. Li, L. Zhang
    Accurate first-principles simulation for the response of 2D chemiresistive gas sensors.
    npj Computational Materials 1, 138, (2024)
  43. I. Maliyov, J. Yin, J. Yao, C. Yang, M. Bernardi
    Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation.
    npj Computational Materials 1, 123, (2024)
  44. H. Chen, C. Li, L. Shan, L. Cheng
    Revisiting the thermoelectric transport of monolayer InP3 with full ab initio calculations.
    Physical Review B 22, 224103, (2024)
  45. B. Hatanpää, A. Minnich
    Hot electron diffusion, microwave noise, and piezoresistivity in Si from first principles.
    Physical Review B 23, 235201, (2024)
  46. M. Raya-Moreno, R. Rurali, X. Cartoixà
    Degradation of the ZT thermoelectric figure of merit in silicon when nanostructuring: From bulk to nanowires.
    International Journal of Heat and Mass Transfer 225, 125385, (2024)
  47. K. Spooner, M. Einhorn, D. Davies, D. Scanlon
    ThermoParser: Streamlined Analysis of Thermoelectric Properties.
    Journal of Open Source Software 97, 6340, (2024)
  48. S. Gao, J.-J. Zhou, Y. Luo, M. Bernardi
    First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene.
    Physical Review Materials 5, L051001, (2024)
  49. J. Backman, Y. Lee, M. Luisier
    Phonon-limited transport in two-dimensional materials: A unified approach for ab initio mobility and current calculations.
    Physical Review Applied 5, 054017, (2024)
  50. Y. Luo, D. Desai, B. Chang, J. Park, M. Bernardi
    Data-Driven Compression of Electron-Phonon Interactions.
    Physical Review X 2, 021023, (2024)
  51. T. Hannappel, S. Shekarabi, W. Jaegermann, E. Runge, J. Hofmann, R. van de Krol, M. May, A. Paszuk, F. Hess, A. Bergmann, A. Bund, C. Cierpka, C. Dreßler, F. Dionigi, D. Friedrich, M. Favaro, S. Krischok, M. Kurniawan, K. Lüdge, Y. Lei, B. Roldán Cuenya, P. Schaaf, R. Schmidt‐Grund, W. Schmidt, P. Strasser, E. Unger, M. Vasquez Montoya, D. Wang, H. Zhang
    Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.
    Solar RRL 11, (2024)
  52. A. Ramdas, G. Zhou, Y. Li, P. Lu, E. Antoniuk, E. Reed, C. Hinkle, F. da Jornada
    Multi‐Objective Optimization for Rapid Identification of Novel Compound Metals for Interconnect Applications.
    Small 32, (2024)
  53. N. Huang, Y. Shi, Z. Meng, Z. Ban
    A unified photo-excited GaAs model from ab initio simulation in terahertz regime.
    Journal of Physics D: Applied Physics 26, 265102, (2024)
  54. Z. Wang, Z. Zheng, Q. Zheng, J. Zhao
    Real-Time Ab Initio Investigation on Hot Electron Relaxation Dynamics in Silicon.
    The Journal of Physical Chemistry Letters 14, 3907-3913, (2024)
  55. Q.-L. Yang, W. Li, Z. Wang, F.-l. Ning, J.-W. Luo
    Uncovering the important role of transverse acoustic phonons in the carrier-phonon scattering in silicon.
    Physical Review B 12, 125203, (2024)
  56. Y.-L. Wan, Q. Yang, T. Zhang, Z.-Y. Zeng, X.-R. Chen
    High thermoelectric performance in Ti2OX2 (X = F, Cl) MOene: A first-principles study incorporating electron–phonon coupling.
    Journal of Applied Physics 12, (2024)
  57. S. Gao, Y.-C. Wang, Y. Zhao
    Phonon-mediated ultrafast energy- and momentum-resolved hole dynamics in monolayer black phosphorus.
    The Journal of Chemical Physics 12, (2024)
  58. Z. Fan, Y. Xiao, Y. Wang, P. Ying, S. Chen, H. Dong
    Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials.
    Journal of Physics: Condensed Matter 24, 245901, (2024)
  59. L. Palmer, W. Lee, C.-L. Dong, R.-S. Liu, N. Wu, S. Cushing
    Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts Using Photomodulated X-ray Absorption Spectroscopy.
    ACS Nano 13, 9344-9353, (2024)
  60. J.-M. Lihm, C.-H. Park
    Nonlinear Hall Effect from Long-Lived Valley-Polarizing Relaxons.
    Physical Review Letters 10, 106402, (2024)
  61. M. Mohanta, P. Jena
    MgTe (110) semiconductor for a magnetic-element-free nonballistic spin-field-effect transistor.
    Physical Review B 8, 085415, (2024)
  62. X. Zhang 张, J. Kang 康, S.-H. Wei 魏
    Profiling Electronic and Phononic Band Structures of Semiconductors at Finite Temperatures: Methods and Applications.
    Chinese Physics Letters 2, 026301, (2024)
  63. Z. Li, G. Antonius, Y.-H. Chan, S. Louie
    Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW.
    Computer Physics Communications 295, 109003, (2024)
  64. G. Marini, G. Marchese, G. Profeta, J. Sjakste, F. Macheda, N. Vast, F. Mauri, M. Calandra
    epiq: An open-source software for the calculation of electron-phonon interaction related properties.
    Computer Physics Communications 295, 108950, (2024)
  65. K. Lively, S. Sato, G. Albareda, A. Rubio, A. Kelly
    Revealing ultrafast phonon mediated inter-valley scattering through transient absorption and high harmonic spectroscopies.
    Physical Review Research 1, 013069, (2024)
  66. Z. Li, P. Graziosi, N. Neophytou
    Efficient first-principles electronic transport approach to complex band structure materials: the case of n-type Mg3Sb2.
    npj Computational Materials 1, 8, (2024)
  67. D. Guo, Z. Xu, C. Li, K. Li, B. Shao, X. Luo, J. Sun, Y. Ma
    Phonon scattering channel and electrical transport of graphene induced by the anharmonic phonon renormalization.
    Physica E: Low-dimensional Systems and Nanostructures 155, 115827, (2024)
  68. S. Das, S. Sadeghi, K. Esfarjani, M. Zebarjadi
    The interplay of chemical bonding and thermoelectric properties in doped cubic GeTe.
    Journal of Materials Chemistry A 23, 14072-14086, (2024)
  69. M. Mohanta, P. Jena
    In2Si2S3X3 (X = S, Se, Te) Janus monolayers: from magnetic element-free spin-Hall transistor to sustainable energy generation.
    Journal of Materials Chemistry C 5, 1888-1896, (2024)
  70. W. Zhang, Z. Yao, L. Burton
    Predicting two-dimensional semiconductors using conductivity effective mass.
    Physical Chemistry Chemical Physics 14, 10520-10529, (2024)
  71. A. Burkov, Y. Grin, Y. Ivanov, K. Koumoto, D. Narducci, G. Nolas, D. Pshenay-Severin, N. Toshima
    Thermoelectricity: The Later Years.
    Springer Series in Materials Science 19-39, (2024)
  72. X. He, S. Kimura, T. Katase, T. Tadano, S. Matsuishi, M. Minohara, H. Hiramatsu, H. Kumigashira, H. Hosono, T. Kamiya
    Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity.
    Advanced Science 10, (2023)
  73. D. Catherall, A. Minnich
    Hot-hole transport and noise phenomena in silicon at cryogenic temperatures from first principles.
    Physical Review B 23, 235207, (2023)
  74. X. Zhang, H. Li, X. Ma, X. Zhou, Z. Zheng, C. Shen, C. Xia, Y. Liu
    The electron–phonon scattering and charge transport of the two-dimensional (2D) polar h-BX(X = P, As, Sb) monolayers.
    New Journal of Physics 12, 123043, (2023)
  75. X.-D. Li, M. Tian, B.-Q. Wang, N.-K. Chen, X.-B. Li
    Atomic and electronic origin of robust off-state insulation properties in Al-rich AlxTey glass for ovonic threshold switching applications.
    Journal of Applied Physics 20, (2023)
  76. H.-Y. Chen, T. Nomoto, R. Arita
    Development of an ab initio method for exciton condensation and its application to TiSe2.
    Physical Review Research 4, 043183, (2023)
  77. M. Ochi
    Electron-hole dichotomy and enhancement of the thermoelectric power factor by electron-hole-asymmetric relaxation time: A model study on a two-valley system with strong intervalley scattering.
    Physical Review B 19, 195139, (2023)
  78. M. Zanfrognini, A. Plaud, I. Stenger, F. Fossard, L. Sponza, L. Schué, F. Paleari, E. Molinari, D. Varsano, L. Wirtz, F. Ducastelle, A. Loiseau, J. Barjon
    Distinguishing Different Stackings in Layered Materials via Luminescence Spectroscopy.
    Physical Review Letters 20, 206902, (2023)
  79. I. Esho, A. Minnich
    Charge transport in BAs and the role of two-phonon scattering.
    Physical Review B 16, 165202, (2023)
  80. M. Carbone, S. Fomichev, A. Millis, M. Berciu, D. Reichman, J. Sous
    The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons.
    Journal of Open Source Software 90, 5115, (2023)
  81. R. Duflou, M. Houssa, A. Afzalian
    Ballistic heat transport in MoS2 monolayers.
    2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) 177-180, (2023)
  82. I. Kurniawan, Y. Miura, G. Xing, T. Tadano, K. Hono
    Theoretical study of the effect of lattice dynamics on the damping constant of FePt at finite temperature.
    Physical Review B 9, 094426, (2023)
  83. G. Stefanucci, R. van Leeuwen, E. Perfetto
    In and Out-of-Equilibrium Ab Initio Theory of Electrons and Phonons.
    Physical Review X 3, 031026, (2023)
  84. B. Van Troeye, K. Sankaran, Z. Tokei, C. Adelmann, G. Pourtois
    First-principles investigation of thickness-dependent electrical resistivity for low-dimensional interconnects.
    Physical Review B 12, 125117, (2023)
  85. R. Gupta, C. Bera
    Modeling thermoelectric properties of monolayer and bilayer WS2 by including intravalley and intervalley scattering mechanisms.
    Physical Review B 11, 115406, (2023)
  86. D. Abramovitch, J.-J. Zhou, J. Mravlje, A. Georges, M. Bernardi
    Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4.
    Physical Review Materials 9, 093801, (2023)
  87. C. Box, W. Stark, R. Maurer
    Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centred orbitals.
    Electronic Structure 3, 035005, (2023)
  88. H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. Margine, F. Giustino
    Electron–phonon physics from first principles using the EPW code.
    npj Computational Materials 1, 156, (2023)
  89. M. Lian, Y.-C. Wang, Y. Zhao
    Phonon-Mediated Ultrafast Electron Relaxation Dynamics in Monolayer Black Phosphorus: Instantaneous Coherent Delocalization.
    The Journal of Physical Chemistry Letters 31, 6990-6997, (2023)
  90. M. Pickem, E. Maggio, J. Tomczak
    LinReTraCe: The linear response transport centre.
    SciPost Physics Codebases 16, (2023)
  91. 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 9, 3064-3074, (2023)
  92. 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)
  93. 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 5, 1281-1309, (2023)
  94. Z. Zheng, Y. Shi, J.-J. Zhou, O. Prezhdo, Q. Zheng, J. Zhao
    Ab initio real-time quantum dynamics of charge carriers in momentum space.
    Nature Computational Science 6, 532-541, (2023)
  95. P. Graziosi, Z. Li, N. Neophytou
    ElecTra code: Full-band electronic transport properties of materials.
    Computer Physics Communications 287, 108670, (2023)
  96. S. Rezaei, M. Zebarjadi, K. Esfarjani
    First-principles-aided evaluation of the Nernst coefficient beyond the constant relaxation time approximation.
    Computational Materials Science 225, 112193, (2023)
  97. 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)
  98. 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)
  99. C. Li, H. Yin, Z. Zhu, J. Xu, L. Yue, J. Cai, G. Zhao, W. Liu, W. Wang, Y. Wei
    Some Studies on Resistive-Wall Amplifier in a Silicon Carbide Coated Resistive Wall.
    2023 24th International Vacuum Electronics Conference (IVEC) 1-2, (2023)
  100. 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)
  101. 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)
  102. 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)
  103. 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)
  104. 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)
  105. 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)
  106. 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)
  107. 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)
  108. 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)
  109. 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)
  110. 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)
  111. D. Catherall, A. Minnich
    High-field charge transport and noise in p -Si from first principles.
    Physical Review B 3, 035201, (2023)
  112. 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)
  113. 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)
  114. T. Zhu, S. Das, S. Nayeb Sadeghi, F. Tonni, S. Krylyuk, C. Constantin, K. Esfarjani, A. Davydov, M. Zebarjadi
    Electrostatic modulation of thermoelectric transport properties of 2H-MoTe2.
    Energy Advances 11, 1882-1892, (2023)
  115. 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)
  116. 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)
  117. M. Toriyama, A. Carranco, G. Snyder, P. Gorai
    Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals.
    Materials Horizons 10, 4256-4269, (2023)
  118. 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)
  119. 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)
  120. 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)
  121. 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)
  122. 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)
  123. 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)
  124. 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)
  125. 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)
  126. S. Chen, P. Salzbrenner, B. Monserrat
    Nonuniform grids for Brillouin zone integration and interpolation.
    Physical Review B 15, 155102, (2022)
  127. 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)
  128. 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)
  129. 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)
  130. 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)
  131. 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)
  132. M. Toriyama, A. Carranco, G. Snyder, P. Gorai
    Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals.
    [] (2022)
  133. 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)
  134. N. Fedorova, A. Cepellotti, B. Kozinsky
    Anomalous Thermoelectric Transport Phenomena from First‐Principles Computations of Interband Electron–Phonon Scattering.
    Advanced Functional Materials 36, (2022)
  135. 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)
  136. S. Rezaei, M. Zebarjadi, K. Esfarjani
    Calculation of thermomagnetic properties using first-principles density functional theory.
    Computational Materials Science 210, 111412, (2022)
  137. 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)
  138. Y. Shen, Q. Wang
    Pentagon-based 2D materials: Classification, properties and applications.
    Physics Reports 964, 1-42, (2022)
  139. A. Shafique, H. Aboushehada, A. Samad, U. Schwingenschlögl
    Excellent Thermoelectric Performance of the Metal Sulfide CuTaS3.
    ACS Applied Energy Materials 6, 7364-7370, (2022)
  140. 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)
  141. 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, (2022)
  142. 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)
  143. 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)
  144. A. Jayaraj, I. Siloi, M. Fornari, M. Nardelli
    Relaxation time approximations in PAOFLOW 2.0.
    Scientific Reports 1, 4993, (2022)
  145. 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)
  146. M. Pickem, E. Maggio, J. Tomczak
    Prototypical many-body signatures in transport properties of semiconductors.
    Physical Review B 8, 085139, (2022)
  147. 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)
  148. 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)
  149. 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)
  150. 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)
  151. Zhukov V. P., Chulkov E. V.
    On the possibilities of ab initio modeling for electron-phonon relaxation and transport properties by the examples of cadmium oxide and strontium titanate.
    Physics of the Solid State 4, 416, (2022)
  152. 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)
  153. 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)
  154. 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)
  155. 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)
  156. 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)
  157. G. Gaddemane, R. Duflou, K. Sankaran, G. Pourtois, M. Houssa, A. Afzalian
    Ab-intio based electron-phonon scattering for 2D materials within the NEGF framework.
    2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (2021)
  158. 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)
  159. 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)
  160. X. Qing, C. Zhang, J. Gong, S. Chen
    Ab initio study of photoelectric properties in ZnO transparent conductive oxide.
    Vacuum 191, 110391, (2021)
  161. T. Fan, A. Oganov
    AICON2: A program for calculating transport properties quickly and accurately.
    Computer Physics Communications 266, 108027, (2021)
  162. 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)
  163. 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)
  164. B. Kozinsky, D. Singh
    Thermoelectrics by Computational Design: Progress and Opportunities.
    Annual Review of Materials Research 1, 565-590, (2021)
  165. M. Wais, K. Held, M. Battiato
    Numerical solver for the time-dependent far-from-equilibrium Boltzmann equation.
    Computer Physics Communications 264, 107877, (2021)
  166. 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)
  167. 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)
  168. 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)
  169. 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)
  170. 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)
  171. A. Choi, P. Cheng, B. Hatanpää, A. Minnich
    Electronic noise of warm electrons in semiconductors from first principles.
    Physical Review Materials 4, 044603, (2021)
  172. 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)
  173. J. Lee, S. Zhang, D. Reichman
    Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons.
    Physical Review B 11, 115123, (2021)
  174. D. Yadav, F. Pauly, M. Trushin
    Charge-carrier thermalization in bulk and monolayer CdTe from first principles.
    Physical Review B 12, 125113, (2021)
  175. 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)
  176. T. Sohier, M. Gibertini, N. Marzari
    Profiling novel high-conductivity 2D semiconductors.
    2D Materials (2020)
  177. 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)
  178. 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)
  179. H.-Y. Chen, D. Sangalli, M. Bernardi
    Exciton-Phonon Interaction and Relaxation Times from First Principles.
    Physical Review Letters 10, 107401, (2020)
  180. 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)
  181. I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
    Ab initio electron-defect interactions using Wannier functions.
    npj Computational Materials 1, 17, (2020)