Related papers: First-principles approach to thin superconducting …
We calculate the critical temperature $T_c$ and the superconducting energy gaps $\Delta_n$ of a thin film superconductor system, where $\Delta_n$ is the superconducting energy gap of the $n$-th subband. Since the quantization of both 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…
The prediction of material-specific properties of superconducting systems such as the electronic structure and the transition temperature is one of the major challenge in modern solid-state physics. In this paper we present the first…
We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…
We present a theoretical study of electron-phonon scattering effects in thin films made of a strong topological insulator. Phonons are modelled by isotropic elastic continuum theory with stress-free boundary conditions, and the interaction…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By introducing a generalized frequency-dependent Born effective…
The temperature dependence of peak widths in high resolution angle-resolved photoelectron spectroscopy from quantum well states in ultra thin Ag films on V(100) has been used to determine the electron-phonon coupling constant, lambda, for…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
The strength of the electron-phonon coupling parameter and its evolution throughout a solid's phase diagram often determines phenomena such as superconductivity, charge- and spin-density waves. Its experimental determination relies on the…
The quest to create superconductors with higher transition temperatures is as old as superconductivity itself. One strategy, popular after the realization that (conventional) superconductivity is mediated by phonons, is to chemically…
The theory of the interaction of electrons with acoustic phonons in multilayer nitride-based AlN/GaN nanostructures was developed for the first time at $T\geqslant 0$ using the method of finite-temperature Green's functions and Dyson…
Self-heating normal domains in thin superconducting NbTiN nanostrips were characterized via steady-state hysteretic current-voltage characteristics measured at different substrate temperatures. The temperature dependence and the magnitude…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Silicon nanocrystals (SiNCs) have been under active investigation in the last decades and have been considered as a promising candidate for many optoelectronic applications including highly-efficient solar cells. Some of the fundamental…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…
Stanene, composed of tin atoms arranged in a single layer, is the tin analogue of graphene and past studies predicted it to be a topological insulator. An energy band gap (of $\sim 0.1$~eV) was obtained in previous calculations for the…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…