| 1 | Phonon-limited electronic transport through first principles | 36.3 | 31 | Citations (PDF) |
| 2 | Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions | 10.7 | 12 | Citations (PDF) |
| 3 | Nonperturbative Self-Consistent Electron-Phonon Spectral Functions and Transport | 8.2 | 8 | Citations (PDF) |
| 4 | High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials | 7.8 | 7 | Citations (PDF) |
| 5 | Understanding the origin of superconducting dome in electron-doped MoS2 monolayer | 7.8 | 0 | Citations (PDF) |
| 6 | Variational first-principles approach to self-trapped polarons | 3.4 | 2 | Citations (PDF) |
| 7 | Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds 2025, 4, | | 6 | Citations (PDF) |
| 8 | Electron mobility of SnO2 from first principles | 3.0 | 16 | Citations (PDF) |
| 9 | Dominant Scattering Mechanisms in Limiting the Electron Mobility of Scandium Nitride | 8.7 | 9 | Citations (PDF) |
| 10 | Self-consistent electron lifetimes for electron-phonon scattering | 3.4 | 14 | Citations (PDF) |
| 11 | Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors | 3.4 | 8 | Citations (PDF) |
| 12 | Phonon-limited mobility for electrons and holes in highly-strained silicon | 10.7 | 16 | Citations (PDF) |
| 13 | Enhanced spin Hall ratio in two-dimensional semiconductors | 10.7 | 3 | Citations (PDF) |
| 14 | Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials | 3.4 | 47 | Citations (PDF) |
| 15 | Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions | 8.2 | 41 | Citations (PDF) |
| 16 | A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications | 6.7 | 19 | Citations (PDF) |
| 17 | Reversal of Band-Ordering Leads to High Hole Mobility in Strained p-type Scandium Nitride | 8.7 | 11 | Citations (PDF) |
| 18 | Electron–phonon physics from first principles using the EPW code | 10.7 | 223 | Citations (PDF) |
| 19 | Phonon Self-Energy Corrections: To Screen, or Not to Screen | 11.8 | 23 | Citations (PDF) |
| 20 | Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN2 and MgSiN2 | 3.0 | 6 | Citations (PDF) |
| 21 | General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials | 10.7 | 65 | Citations (PDF) |
| 22 | Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors | 4.2 | 90 | Citations (PDF) |
| 23 | Importance of Long‐Range Channel Sr Displacements for the Narrow Emission in Sr[Li2Al2O2N2]:Eu2+ Phosphor | 7.0 | 19 | Citations (PDF) |
| 24 | Common workflows for computing material properties using different quantum engines | 10.7 | 26 | Citations (PDF) |
| 25 | Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance | 2.8 | 21 | Citations (PDF) |
| 26 | Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI3 single-crystal and polycrystalline perovskites | 3.7 | 5 | Citations (PDF) |
| 27 | First-principles predictions of Hall and drift mobilities in semiconductors | 4.0 | 115 | Citations (PDF) |
| 28 | Wannier90 as a community code: new features and applications | 2.3 | 1,720 | Citations (PDF) |
| 29 | First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials | 22.5 | 331 | Citations (PDF) |
| 30 | Theory and Computation of Hall Scattering Factor in Graphene | 8.7 | 20 | Citations (PDF) |
| 31 | Superconducting properties of
MoTe2
from
ab initio
anisotropic Migdal-Eliashberg theory | 3.4 | 18 | Citations (PDF) |
| 32 | Design rule for the emission linewidth of Eu2+-activated phosphors | 3.5 | 14 | Citations (PDF) |
| 33 | Structural, electronic, elastic, power, and transport properties ofβ−Ga2O3from first principles | 4.0 | 87 | Citations (PDF) |
| 34 | Beyond the one-dimensional configuration coordinate model of photoluminescence | 3.4 | 13 | Citations (PDF) |
| 35 | Hole mobility of strained GaN from first principles | 3.4 | 129 | Citations (PDF) |
| 36 | Route to High Hole Mobility in GaN via Reversal of Crystal-Field Splitting | 8.2 | 108 | Citations (PDF) |
| 37 | Ab initiotheory of polarons: Formalism and applications | 3.4 | 141 | Citations (PDF) |
| 38 | Polarons from First Principles, without Supercells | 8.2 | 136 | Citations (PDF) |
| 39 | Dimensional Crossover in the Carrier Mobility of Two-Dimensional Semiconductors: The Case of InSe | 8.7 | 104 | Citations (PDF) |
| 40 | Origin of Low Carrier Mobilities in Halide Perovskites | 17.0 | 198 | Citations (PDF) |
| 41 | Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of
n
-doped anatase
TiO2 | 3.4 | 37 | Citations (PDF) |
| 42 | Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors | 3.4 | 317 | Citations (PDF) |
| 43 | Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite
CH3NH3PbI3
from Multiphonon Fröhlich Coupling | 8.2 | 99 | Citations (PDF) |
| 44 | Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+‐Doped Luminescent Materials | 7.0 | 42 | Citations (PDF) |
| 45 | Advanced capabilities for materials modelling with Quantum ESPRESSO | 2.3 | 7,362 | Citations (PDF) |
| 46 | Origin of Superconductivity and Latent Charge Density Wave in
NbS2 | 8.2 | 155 | Citations (PDF) |
| 47 | First-principles study of the luminescence ofEu2+-doped phosphors | 3.4 | 59 | Citations (PDF) |
| 48 | Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles | 4.2 | 132 | Citations (PDF) |
| 49 | Recent developments in the ABINIT software package | 7.5 | 835 | Citations (PDF) |
| 50 | EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions | 7.5 | 1,205 | Citations (PDF) |
| 51 | First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification | 3.4 | 59 | Citations (PDF) |
| 52 | Precise effective masses from density functional perturbation theory | 3.4 | 47 | Citations (PDF) |
| 53 | Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles | 3.1 | 76 | Citations (PDF) |
| 54 | Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure | 3.4 | 122 | Citations (PDF) |
| 55 | Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point | 3.4 | 65 | Citations (PDF) |
| 56 | Temperature dependence of the electronic structure of semiconductors and insulators | 2.8 | 188 | Citations (PDF) |
| 57 | Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation | 3.4 | 119 | Citations (PDF) |
| 58 | First-principles characterization of the electronic and optical properties of hexagonal LiIO3 | 3.9 | 15 | Citations (PDF) |
| 59 | Many-Body Effects on the Zero-Point Renormalization of the Band Structure | 8.2 | 167 | Citations (PDF) |
| 60 | 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 | 3.2 | 99 | Citations (PDF) |
| 61 | First-principles and experimental characterization of the electronic and optical properties of CaS and CaO | 3.9 | 18 | Citations (PDF) |
| 62 | Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application | 3.4 | 9 | Citations (PDF) |
| 63 | Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory | 3.4 | 131 | Citations (PDF) |
| 64 | Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy | 2.3 | 247 | Citations (PDF) |
| 65 | Phonon-limited carrier transport in the Weyl semimetal TaAs | 3.4 | 4 | Citations (PDF) |
| 66 | Impact of anharmonicity on the carrier mobility of the Pb-free
CsSnBr
3
perovskite | 3.4 | 3 | Citations (PDF) |
| 67 | Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials | 2.8 | 15 | Citations (PDF) |
| 68 | Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles | 3.4 | 1 | Citations (PDF) |
| 69 | Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals | 8.2 | 0 | Citations (PDF) |
| 70 | Beyond-Quasiparticle Transport with Vertex Correction: Self-Consistent Ladder Formalism for Electron-Phonon Interactions | 11.8 | 1 | Citations (PDF) |
| 71 | Impact of electronic correlations on the superconductivity of high-pressure CeH9 | 10.7 | 1 | Citations (PDF) |
| 72 | Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles | 3.4 | 0 | Citations (PDF) |
| 73 | Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions 0, 5, | | 0 | Citations (PDF) |
| 74 | Carrier mobilities and electron-phonon interactions beyond DFT | 10.7 | 1 | Citations (PDF) |
| 75 | Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code | 10.7 | 0 | Citations (PDF) |
| 76 | Lumabi: a Python package to streamline the computation of phonon-resolved luminescence spectra of defects and dopants in solids | 2.1 | 0 | Citations (PDF) |
