Related papers: Electron-phonon physics from first principles usin…
Circularly polarized phonons, characterized by nonzero angular momenta and magnetic moments, have attracted extensive attention. However, a long-standing critical issue in this field is the lack of an approach to accurately calculate phonon…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…
Electron-phonon coupling (EPC) is foundational in condensed matter physics, determining intriguing phenomena and properties in both conventional and quantum materials. In this manuscript, we propose and demonstrate a novel two dimensional…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four first-principles codes: Abinit, Quantum ESPRESSO, EPW, ZG, and three…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
The coupling between electrons and phonons is one of the fundamental interactions in solids, underpinning a wide range of phenomena such as resistivity, heat conductivity, and superconductivity. However, direct measurements of this coupling…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…