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    Ideal two-dimensional electronic structure in bulk lead titanate for superior thermoelectrics.
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    Revisiting the thermoelectric transport of monolayer InP3 with full ab initio calculations.
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    Hot electron diffusion, microwave noise, and piezoresistivity in Si from first principles.
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    Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective.
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    Multi‐Objective Optimization for Rapid Identification of Novel Compound Metals for Interconnect Applications.
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    Real-Time Ab Initio Investigation on Hot Electron Relaxation Dynamics in Silicon.
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    Uncovering the important role of transverse acoustic phonons in the carrier-phonon scattering in silicon.
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    High thermoelectric performance in Ti2OX2 (X = F, Cl) MOene: A first-principles study incorporating electron–phonon coupling.
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    Phonon-mediated ultrafast energy- and momentum-resolved hole dynamics in monolayer black phosphorus.
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    Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials.
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    Determining Quasi-Equilibrium Electron and Hole Distributions of Plasmonic Photocatalysts Using Photomodulated X-ray Absorption Spectroscopy.
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    Nonlinear Hall Effect from Long-Lived Valley-Polarizing Relaxons.
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    Accurate first-principles simulation for the response of 2D chemiresistive gas sensors.
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    Profiling Electronic and Phononic Band Structures of Semiconductors at Finite Temperatures: Methods and Applications.
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    The interplay of chemical bonding and thermoelectric properties in doped cubic GeTe.
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    In2Si2S3X3 (X = S, Se, Te) Janus monolayers: from magnetic element-free spin-Hall transistor to sustainable energy generation.
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    Predicting two-dimensional semiconductors using conductivity effective mass.
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    Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity.
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    Atomic and electronic origin of robust off-state insulation properties in Al-rich AlxTey glass for ovonic threshold switching applications.
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    Development of an ab initio method for exciton condensation and its application to TiSe2.
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    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.
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    Distinguishing Different Stackings in Layered Materials via Luminescence Spectroscopy.
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    Charge transport in BAs and the role of two-phonon scattering.
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    Ballistic heat transport in MoS2 monolayers.
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    Theoretical study of the effect of lattice dynamics on the damping constant of FePt at finite temperature.
    Physical Review B 9, 094426, (2023)
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    In and Out-of-Equilibrium Ab Initio Theory of Electrons and Phonons.
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    First-principles investigation of thickness-dependent electrical resistivity for low-dimensional interconnects.
    Physical Review B 12, 125117, (2023)
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    Modeling thermoelectric properties of monolayer and bilayer WS2 by including intravalley and intervalley scattering mechanisms.
    Physical Review B 11, 115406, (2023)
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    Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4.
    Physical Review Materials 9, 093801, (2023)
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    Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centred orbitals.
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    Electron–phonon physics from first principles using the EPW code.
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    Phonon-Mediated Ultrafast Electron Relaxation Dynamics in Monolayer Black Phosphorus: Instantaneous Coherent Delocalization.
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    LinReTraCe: The linear response transport centre.
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    Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction.
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    Precision pulse shape simulation for proton detection at the Nab experiment.
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    Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics.
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    Ab initio real-time quantum dynamics of charge carriers in momentum space.
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    First-principles-aided evaluation of the Nernst coefficient beyond the constant relaxation time approximation.
    Computational Materials Science 225, 112193, (2023)
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    Roadmap on thermoelectricity.
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    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)
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    Some Studies on Resistive-Wall Amplifier in a Silicon Carbide Coated Resistive Wall.
    2023 24th International Vacuum Electronics Conference (IVEC) (2023)
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    Dominant Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal Na3Bi.
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    Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials.
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    The peculiar potential of transition metal dichalcogenides for thermoelectric applications: A perspective on future computational research.
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    High thermoelectric performance of TlInSe3 with ultra-low lattice thermal conductivity.
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    Optimization of the Thermoelectric Properties of SnSe2 Using First-Principles Calculations.
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    Nontrivial effect of spin-orbit coupling on the intrinsic resistivity of ferromagnetic gadolinium.
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    Understanding the origins of low lattice thermal conductivity in a novel two-dimensional monolayer NaCuS for achieving medium-temperature thermoelectric applications.
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    Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt).
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    Polar Optical-Phonon Dominated Electrical Transport in Ti2CO2 MXene.
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    Anharmonic phonon renormalization assisted acoustic branch scattering induces ultralow thermal conductivity and high thermoelectric performance of 2D SnSe.
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    Excellent thermoelectric properties of the Tl2S3 monolayer for medium-temperature applications.
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    Electrostatic modulation of thermoelectric transport properties of 2H-MoTe2.
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    Modeling Terahertz Properties of Vanadium Dioxide by Ab Initio Computational Scheme and its Experimental Verification.
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    Mixed-Domain Charge Transport in the S–Se System from First-Principles.
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    Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter.
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    Thermoelectric performance in a Si allotrope with ultralow thermal conductivity: a first-principles study combining phonon-limited electronic transport calculations.
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    Pressure-dependent thermal conductivity in Al, W, and Pt: Role of electrons and phonons.
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    Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations.
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  114. 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.
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    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.
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    Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves.
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  120. J.-J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi
    Ab Initio Electron-Phonon Interactions in Correlated Electron Systems.
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  121. X. Qing, C. Zhang, J. Gong, S. Chen
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