Related papers: EPW-VASP interface for first-principles calculatio…
To understand the essential properties of Dirac crystals, such as their thermal conductivity, we require models that consider the interaction between Dirac electrons and dispersive acoustic phonons. The exceptionally high thermal…
Utilizing Migdal-Eliashberg theory of superconductivity within the first-principles calculations, we work out the role of electron-phonon coupling (EPC) and anisotropic superconducting properties of a recently discovered [Appl. Phys. Lett.…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We apply an intense infrared laser pulse in order to perturb the electronic and vibrational states in the three-dimensional charge density wave material 1$T$-VSe$_2$. Ultrafast snapshots of the light-induced hot carrier dynamics and…
We review briefly the properties of a mixture of mutually interacting bosons (bound electron pairs) and itinerant fermions on a lattice (the boson-fermion model). The calculations of the superconducting phase transition temperature…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
We report results for the superconducting transition temperature and anisotropic energy gap for pure Niobium based on Eliashberg's equations and electron and phonon band structures computed from density functional theory. The electronic…
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's…
Artificially engineered 2D materials offer unique physical properties for thermal management, surpassing naturally occurring materials. Here, using van der Waals epitaxy, we demonstrate the ability to engineer extremely insulating…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
The role of electron-phonon interactions is experimentally and theoretically investigated near the saddle point absorption peak of graphene. The differential optical transmission spectra of multiple, non-interacting layers of graphene…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
We investigate the dynamical effects of electron-phonon coupling (EPC) on the superconducting properties of two-dimensional (2D) systems, calculating the Eliashberg function in terms of dynamically renormalized phonons. By studying…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
In this paper, we consider the capabilities of the Boltzmann equation with the Shakhov and ellipsoidal models for the collision term to capture the characteristics of rarefied gas flows. The benchmark is performed by comparing the results…
We present an ab-initio study of photocarrier dynamics in graphene due to electron-phonon (EP) interactions. Using the Boltzmann relaxation-time approximation with parameters determined from density functional theory (DFT) and a…
The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…