Related papers: Enhanced superconductivity in palladium hydrides b…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
The effect of the exchange interaction on the vibrational properties and on the electron-phonon coupling were investigated in several recent works. In most of the case, exchange tends to enhance the electron-phonon interaction, although the…
Using a multistep renormalization group method, we study the low-temperature phases of the interacting one-dimensional (1D) electron gas coupled to phonons. We obtain analytic expressions for the weak-coupling quantum phase boundaries of…
The similarities to cuprates make iridates an interesting potential platform for investigating superconductivity. Equally attractive are their puzzling complex intrinsic interactions. Here, we report an ultrafast optical spectroscopy…
The non-equilibrium dynamics of matter excited by light may produce electronic phases that do not exist in equilibrium, such as laser-induced high-transition-temperature superconductivity. Here we simulate the dynamics of a metal driven at…
We present the evolution of the structural, electronic, and lattice dynamical properties, as well as the electron-phonon coupling and superconducting critical temperature ($T_c$) of ScH$_2$ and YH$_2$ metal hydrides solid solutions, as a…
Squeezing of phonons due to the non-linear coupling to electrons is a way to enhance superconductivity as theoretically studied in a recent work [Kennes et al. Nature Physics 13, 479 (2017)]. We study quadratic electron-phonon interaction…
The high-temperature superconducting state in sulfur trihydride ($T_{C}=203$~K) has been investigated in the context of the non-adiabatic and anharmonic effects. The Migdal-Eliashberg equations and the extended Eliashberg equations, which…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
Recently there has been paid much attention to phenomena caused by local anharmonic vibrations of the guest ions encapsulated in polyhedral cages of materials such as pyrochlore oxides, filled skutterdites and clathrates. We theoretically…
Optically active defects often play a crucial role in governing the light emission as well as the electronic properties of materials. Moreover, defect-mediated states in the mid-gap region can trap electrons, thus opening a path for the…
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…
Determinant quantum Monte Carlo (DQMC) simulations are used to study non-linear electron-phonon interactions in a two-dimensional Holstein-like model on a square lattice. We examine the impact of non-linear electron-lattice interactions on…
An extended study on PdS is carried out with the measurements of the resistivity, Hall coefficient, Raman scattering, and X-ray diffraction at high pressures up to 42.3 GPa. With increasing pressure, superconductivity is observed…
Two-dimensional (2D) materials have shown great potential in applications as transistors, where thermal dissipation becomes crucial because of the increasing energy density. Although thermal conductivity of 2D materials has been extensively…
We present a study of the superconducting transition in MgB2 using the ab-initio pseudopotential density functional method and the fully anisotropic Eliashberg equation. Our study shows that the anisotropic Eliashberg equation, constructed…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…