Related papers: Lattice dynamics and electron-phonon coupling calc…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…
Quantitative knowledge of electron-phonon coupling is important for many applications as well as for the fundamental understanding of nonequilibrium relaxation processes. Time-resolved diffraction provides direct access to this knowledge…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the…
The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
We have developed a phonon calculation software based on the supercell finite displacement method: ARES-Phonon. It can perform phonon and related property calculations using either non-diagonal or diagonal supercell approaches. Particularly…
Coupling between electrons and phonons (lattice vibrations) drives the formation of the electron pairs responsible for conventional superconductivity. The lack of direct evidence for electron-phonon coupling in the electron dynamics of the…
We study graphene antidot lattices -- superlattices of perforations (antidots) in a graphene sheet -- using a model that accounts for the phonon-modulation of the $\pi$-electron hopping integrals. We calculate the phonon spectra of selected…
A low twist angle between the two stacked crystal networks in bilayer graphene enables self-organized lattice reconstruction with the formation of a periodic domain. This superlattice modulates the vibrational and electronic structures,…
We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phonon coupling, can be probed simultaneously. Using femtosecond…
Radio-frequency compressed ultrafast electron diffraction has been used to probe the coherent and incoherent coupling of impulsive electronic excitation at 1.55 eV (800 nm) to optical and acoustic phonon modes directly from the perspective…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the high-T_c superconductor YBa_2Cu_3O_7 within the framework of density functional perturbation theory using a mixed-basis pseudopotential…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
Using a fully ab-initio methodology, we demonstrate how the lattice vibrations couple with neutral excitons in monolayer WSe2 and contribute to the non-radiative excitonic lifetime. We show that only by treating the electron-electron and…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…