Related papers: Electron-phonon coupling and exchange-correlation …
The electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of the newly discovered (Ba,K)SbO$_3$ superconductors are investigated by first-principles calculations. The EPC of (Ba,K)SbO$_3$ is significantly enhanced by…
The discovery of high critical temperature T_{c} superconductivity in highly compressed H_{3}S has opened up the question of searching for strong electron-phonon coupling in the hydrides outside the transition metal series. The specific…
The implementation of electron- and hole-doping, in conjunction to applied pressure, is analyzed as a mechanism to induce or enhance the superconducting state on fcc YH$_3$ and ScH$_3$. In particular, the evolution of their structural,…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
The coupling between lattice vibration quanta and valence electrons can induce charge density modulations and decisively influence the transport properties of materials, e.g. leading to conventional superconductivity. In high critical…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
Electron-phonon coupling (EPC) governs lattice dynamics, charge transport, and collective electronic phases in quantum materials. In several families of unconventional superconductors, including transition-metal dichalcogenides and kagome…
The rapid variation of the superconductivity Tc in hydride sulfur (H3S) under high pressure [A. Drozdov et al, Nature 525, 73 (2015); M. Einaga et al, arXiv: 1509.03156] in a vicinity Pcr=123GPa is interpreted in terms of the 1st order…
The discovery of superconductivity at 203K in SH$_3$ is an important step toward higher values of $T_c$. Predictions based on state-of-the-art DFT for the electronic structure, including one preceding experimental confirmation, showed the…
We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis…
Motivated by the absence of experimental superconductivity in the metallic Pm-3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures above 99 GPa making use of first-principles…
A recent experiment by Shimizu et al. has provided evidence of a superconducting phase in hcp Fe under pressure. To study the pressure-dependence of this superconducting phase we have calculated the phonon frequencies and the…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The mechanisms for strong electron-phonon coupling predicted for hydrogen-rich alloys with high superconducting critical temperature ($T_c$) are examined within the Migdal-Eliashberg theory. Analysis of the functional derivative of $T_c$…
The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…
We use first principles calculations to study structural, vibrational and superconducting properties of H$_2$S at pressures $P\ge 200$ GPa. The inclusion of zero point energy leads to two different possible dissociations of H$_2$S, namely…
We study the role of the superconducting proximity effect on the electron-phonon energy exchange in diffusive normal metals (N) attached to superconductors (S). The proximity effect modifies the spectral response of the normal metal, in…
Utilizing Migdal-Eliashberg theory of superconductivity within the first-principles calculations, we work out the role of electron-phonon coupling (EPC) and anisotropic superconducting properties of a recently discovered [Appl. Phys. Lett.…
We present a comprehensive computational investigation of electron-phonon interactions in MXH$_3$ hydride compounds, where $M$ represents alkali and post-transition metals, and $X$ denotes 3$d$, 4$d$, and 5$d$ transition metals. Our density…