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The dispersion of the in-plane Cu-O bond-stretching LO phonon mode in the high-$T_{C}$ superconducting cuprates shows strong softening with doping near the zone boundary. We suggest that it can be described with a negative electronic…
Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
When the electron-phonon coupling is quadratic in the phonon coordinates, electrons can pair to form bipolarons due to phonon zero-point fluctuations, a purely quantum effect. We study superconductivity originating from this pairing…
We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC$_2$. These show that the material is a conventional electron-phonon superconductor with…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
Topological antiferromagnetic systems, which exhibit anisotropic band structures combined with complex relativistic spin structures in momentum space, have shown strong magnetoresistance effects driven by Dirac fermion characteristics.…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
Understanding nonequilibrium electron-phonon interactions at the microscopic level and on ultrafast timescales is a central goal of modern condensed matter physics. Combining time- and angle-resolved extreme ultraviolet photoemission…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
In a superconductor with magnetic impurities, Kondo scattering results in the formation of localized states inside the superconducting gap. We show that inelastic electronic transitions involving quasiparticle scattering into and out of the…
We report on measurements of dissipation and frequency noise at millikelvin temperatures of nanomechanical devices covered with aluminum. A clear excess damping is observed after switching the metallic layer from superconducting to the…
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,…
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…