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Electron--phonon (e--ph) coupling governs electrical resistivity, hot-carrier cooling, and critically, thermal transport in solids. Recent first-principles advances now predict e--ph limited thermal conductivity from d-band metals and…
To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in…
Interlayer rotation in van der Waals (vdW) materials offers great potential for manipulating phonon dynamics and heat flow in advanced electronics with ever higher compactness and power density. However, despite extensive theoretical…
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…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
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…
In previous theoretical studies of phonon-mediated superconductors, the electron-phonon coupling is treated by solving the Migdal-Eliashberg equations under the bare vertex approximation, whereas the effect of Coulomb repulsion is…
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 perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
Electron-phonon interaction in superconducting transition metals (Ta, Mo, W) is investigated by the method of point-contact spectroscopy. The spectra obtained are compared with model densities of the phonon states $F(\omega)$ computed from…
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as…
We present a novel method for embedding spin and charge fluctuations in an anisotropic, multi-band and full-bandwidth Eliashberg treatment of superconductivity. Our analytical framework, based on the random phase approximation, allows for a…
An Enskog-Vlasov finite-difference Lattice Boltzmann (EV-FDLB) for liquid-vapor systems with variable temperature is introduced. The model involves both the simplified Enskog collision operator and the self-consistent force field which…
We report magnetic and transport properties of single-crystalline EuZn$_{2}$P$_{2}$, which has trigonal CaAl$_2$Si$_2$-type crystal structure and orders antiferromagnetically at $\approx$23~K. Easy $ab$-plane magneto-crystalline anisotropy…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
A controversial issue on whether the electron-phonon interaction (EPI) is crucial for high-temperature superconductivity or it is weak and inessential has remained one of the most challenging problems of contemporary condensed matter…