相关论文: Strong Pressure Dependent Electron-Phonon Coupling…

Linear response methods are applied to identify the increase in electron-phonon coupling in elemental yttrium that is responsible for its high superconducting critical temperature Tc, which reaches nearly 20 K at 115 GPa. While the…

The dream of room temperature superconductors has inspired intense research effort to find routes for enhancing the superconducting transition temperature (Tc). Therefore, single-layer FeSe on a SrTiO3 substrate, with its extraordinarily…

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 pressure dependence of a large number of phonon modes in CaFe2As2 with energies covering the full range of the phonon spectrum has been studied using inelastic x-ray and neutron scattering. The observed phonon frequency changes are in…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

The measured magnetization dynamics of ferromagnetic iron--cobalt Fe$_{1-x}$Co$_x$ alloys show a strong dependence on the alloy composition, especially near $x=0.25$. Here, we calculate from first principles the electron-phonon coupling…

We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

The electrical resistivity, crystalline structure and electronic properties calculated from the experimentally measured atomic positions of the compound SmFeAsO$_{0.81}$F$_{0.19}$ have been studied up to pressures ~20GPa. The correlation…

Due to the simple layered structure, isostructural FeSe and FeSe0.5Te0.5 are clue compounds for understanding the principal mechanisms of superconductivity in the family of Fe-based superconductors. High-pressure magnetic, structural and…

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…

The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…

A fundamental issue concerning iron-based superconductivity is the roles of electronic nematicity and magnetism in realising high transition temperature ($T_{\rm c}$). To address this issue, FeSe is a key material, as it exhibits a unique…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

FeSe is a unique high-$T_c$ iron-based superconductor in which nematicity, superconductivity, and magnetism are entangled with each other in the $P$-$T$ phase diagram. We performed $^{77}$Se-nuclear magnetic resonance measurements under…

Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while…

We report on the synthesis of superconducting single crystals of FeSe, and their characterization by X-ray diffraction, magnetization and resistivity. We have performed ac susceptibility measurements under high pressure in a hydrostatic…

The physical mechanism of superconductivity is proposed on the basis of carrier-induced dynamic strain effect. By this new model, superconducting state consists of the dynamic bound state of superconducting electrons, which is formed by the…

The complex coupling between charge carriers and phonons is responsible for diverse phenomena in condensed matter. We apply ultrafast electron diffuse scattering to unravel electron-phonon coupling phenomena in 1T-TiSe$_2$ in both momentum…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…