Related papers: Lattice dynamics and electron-phonon coupling calc…
Electron-phonon coupling directly determines the stability of cooperative order in solids, including superconductivity, charge and spin density waves. Therefore, the ability to enhance or reduce electron-phonon coupling by optical driving…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
Interactions between the lattice and charge carriers can drive the formation of phases and ordering phenomena that give rise to conventional superconductivity, insulator-to-metal transitions, and charge-density waves. These couplings also…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Despite their fundamental role in determining material properties, detailed momentum-dependent information on the strength of electron-phonon and phonon-phonon coupling (EPC and PPC, respectively) across the entire Brillouin zone (BZ) has…
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…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these…
We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…
We report on first investigation of the lattice dynamics in the novel superconducting material Na$\_{0.35}$CoO$\_2$$\cdot$1.3H$\_2$O and the non-hydrated parent compound Na$\_{0.7}$CoO$\_2$ by inelastic x-ray scattering. The measured phonon…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We present a systematic construction of non-Hermitian tight-binding lattices whose Bloch spectra are $n$th roots of those of Hermitian parent two-dimensional (2D) lattices, namely graphene and the Lieb lattice. The $n$-roots of these models…
To understand the role of electron-phonon interaction in superconducting MgCNi$_{3}$ we have performed density functional based linear response calculations of its lattice dynamical properties. A large coupling constant $% \lambda $= 1.51…
Copper borate Cu$_3$(BO$_3$)$_2$ is a complex compound with a layered crystallographic structure in which the Jahn-Teller active and magnetic copper Cu$^{2+}$ ions occupy sixteen nonequivalent positions in the unit cell displaying…