Related papers: EPW-VASP interface for first-principles calculatio…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
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…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
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…
Starting from the quantum Liouville equation for the density operator and applying the Weyl quantization, Wigner equations for the longitudinal and transversal optical and acoustic phonons are deduced. The equations are valid for any solid,…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
The important role of the electron-phonon interaction (EPI) in explaining the properties of the normal state and pairing mechanism in high-T$_{c}$ superconductors (HTSC) is discussed. A number of experimental results are analyzed such as:…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
We report tunneling measurements of the electron-phonon (e-ph) interaction in superconducting MgB$_2$ using the MgB$_2$-I-Nb junctions, where I stands for insulator. The phonon structure in tunneling density of states in MgB$_2$ clearly…
We review investigations of the electron-phonon interaction (EPI) in metal diborides MeB_2 (Me=Zr, Nb, Ta, Mg) by point-contact (PC) spectroscopy. For transition metal compounds the PC EPI functions were recovered and EPI parameter…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
We have identified the unscreened Froehlich electron-phonon interaction (EPI) as the most essential for pairing in cuprate superconductors as now confirmed by isotope substitution, recent angle-resolved photoemission (ARPES), and some other…
Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fr\"ohlich term can be included in current…
We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
Lortz et al. [Phys. Rev. B 73, 024512 (2006)] have utilized specific heat and resistivity measurements as "thermal spectroscopies" to deconvolve the spectrum of the electron-phonon interaction in YB$_6$ assuming a major role of the low…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…