1.9k citations · 3.9k across the 21 of their papers we have counts for
21 papers
Self-consistent electron lifetimes for electron-phonon scattering
Jae-Mo Lihm, Samuel Poncé, Cheol-Hwan Park
Acoustic phonons in piezoelectric materials strongly couple to electrons through a macroscopic electric field. We show that this coupling leads to a momentum-dependent divergence o…
Electron mobility of SnO2 from first principles
Amanda Wang, Kyle Bushick, Nick Pant +6
The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimenta…
Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier
The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art calculations invo…
Electron-phonon physics from first principles using the EPW code
Hyungjun Lee, Samuel Poncé, Kyle Bushick +13
EPW is an open-source software for calculations of electron-phonon interactions and related materials properties. The code combines density functional perturba…
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials
Changpeng Lin, Samuel Poncé, Nicola Marzari
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoe…
Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
Samuel Poncé, Miquel Royo, Marco Gibertini +2
Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By…
Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN and MgSiN
Joshua Leveillee, Samuel Ponce, Nicholas L. Adamski +2
The key obstacle toward realizing integrated gallium nitride (GaN) electronics is its low hole mobility. Here, we explore the possibility of improving the hole mobility of GaN via…
Theory and computation of Hall scattering factor in graphene
Francesco Macheda, Samuel Poncé, Feliciano Giustino +1
The Hall scattering factor, , is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments it is usually assumed to be 1. I…
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors
Chelsea Q. Xia, Jiali Peng, Samuel Poncé +11
Semiconducting polycrystalline thin films are cheap to produce and can be deposited on flexible substrates, yet high-performance electronic devices usually utilize single-crystal s…
Superconducting properties of MoTe from the anisotropic Migdal-Eliashberg theory
Hari Paudyal, Samuel Poncé, Feliciano Giustino +1
Molybdenum ditelluride (MoTe) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We invest…
First-principles predictions of Hall and drift mobilities in semiconductors
Samuel Ponce, Francesco Macheda, Elena Roxana Margine +3
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remain…
Structural, electronic, elastic, power and transport properties of -GaO from first-principles
Samuel Poncé, Feliciano Giustino
We investigate the structural, electronic, vibrational, power and transport properties of the allotrope of GaO from first-principles. We find phonon frequencies and ela…
Route to high hole mobility in GaN via reversal of crystal-field splitting
Samuel Poncé, Debdeep Jena, Feliciano Giustino
A fundamental obstacle toward the realization of GaN p-channel transistors is its low hole mobility. Here we investigate the intrinsic phonon-limited mobility of electrons and hole…
Hole mobility of strained GaN from first principles
Samuel Poncé, Debdeep Jena, Feliciano Giustino
Nitride semiconductors are ubiquitous in optoelectronic devices such as LEDs and Blu-Ray optical disks. A major limitation for further adoption of GaN in power electronics is its l…
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
Samuel Poncé, Wenbin Li, Sven Reichardt +1
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradien…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Ab initio theory of polarons: formalism and applications
Weng Hong Sio, Carla Verdi, Samuel Ponce +1
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitatio…
Polarons from first principles, without supercells
Weng Hong Sio, Carla Verdi, Samuel Ponce +1
We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large superce…
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CHNHPbI from Multiphonon Fröhlich Coupling
Martin Schlipf, Samuel Poncé, Feliciano Giustino
We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CHNHPbI using ab initio many-body calculations and an exactly solvable mo…
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
Samuel Ponce, Elena R. Margine, Feliciano Giustino
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the pa…
Origin of superconductivity and latent charge density wave in NbS
Christoph Heil, Samuel Poncé, Henry Lambert +3
We elucidate the origin of the phonon-mediated superconductivity in 2-NbS using the ab initio anisotropic Migdal-Eliashberg theory including Coulomb interactions. We demonst…