Related papers: Resolving phonon-mediated superconducting pairing …
Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…
In one dimension the coupling of electrons to phonons leads to a transition from a metallic to a Peierls distorted insulated state if the coupling exceeds a critical value. On the other hand, in two dimensions the electron-phonon…
The distribution function of electrons and phonons interacting with electrons in semiconductors and semimetals in high electric and quantizing magnetic fields as a result of the solution of the coupled system of equations for the density…
In previous theoretical studies of phonon-mediated superconductors, the electron-phonon coupling is treated by solving the Migdal-Eliashberg equations under the bare vertex approximation, whereas the effect of Coulomb repulsion is…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
We investigate three dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schr\"odinger equation and the…
Using high resolution angle-resolved photoemission data in conjunction with that from neutron and other probes, we show that electron-phonon (el-ph) coupling is strong in cuprates superconductors and it plays an important role in pairing.…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
The possibility of non-s-wave superconductivity induced by phonons is investigated using a simple model that is inspired by Sr$_2$RuO$_4$. The model assumes a two-dimensional electronic structure, a two-dimensional spin-fluctuation…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and…
Phonons are universal language for solid state theory. Effective phonon theory (self-consistent harmonic approximation) have been extensively used to access the weakly nonlinear effect in solid materials, which are standard content in…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the…
The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…
We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic…