Related papers: Accurate Electron-phonon Interactions from Advance…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We present a comparison of electron-phonon interaction in NbB_2 and MgB_2, calculated using full-potential, density-functional-based methods in P6/mmm crystal structure. Our results, described in terms of (i) electronic structure, (ii)…
The modification of acoustic phonons in semiconductor nanostructures embedded in a host crystal is investigated including corrections due to strain within continuum elasticity theory. Effective elastic constants are calculated employing…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Electron and phonon correlations in systems of one-dimensional electrons coupled to phonons are studied at low temperatures by emphasizing on the effect of electron-phonon backward scattering. It is found that the $2k_F$-wave components of…
High-resolution photoemission has been used to study the electronic structure of the charge density wave (CDW) and superconducting (SC) dichalcogenide, 2H- NbSe2. From the extracted self-energies, important components of the quasiparticle…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
We investigate the effect of strong electron-electron repulsion on the electron-phonon interaction from a Fermi-liquid point of view: the strong interaction is responsible for vertex corrections, which are strongly dependent on the…
Charge density wave (CDW) correlations are prevalent in all copper-oxide superconductors. While CDWs in conventional metals are driven by coupling between lattice vibrations and electrons, the role of the electron-phonon coupling (EPC) in…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
The "standard" theory of a normal metal consists of an effective electron band which interacts with phonons and impurities. The effects due to the electron-phonon interaction are often delineated within the Migdal approximation; the…
Using the weak-localization method, we have measured the electron-phonon scattering times $\tau_{ep}$ in Pd$_{60}$Ag$_{40}$ thick films prepared by DC- and RF-sputtering deposition techniques. In both series of samples, we find an anomalous…