Related papers: Strong Electron-Phonon Coupling and Multiband Supe…
Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
Boron-rich lithium borocarbides are promising candidates for phonon-mediated high-temperature superconductors due to their metallic $\sigma$-bonding electrons. Here, we use the cluster expansion method to identify energetically stable…
We show that electron-phonon coupling can induce strong electron pairing in an FeSe monolayer on a SrTiO3 substrate (experimental indications for superconducting Tc are between 65 and 109K). The role of the SrTiO3 substrate in increasing…
We report on a comparative study of the electronic structure, phonon spectra, and superconducting properties for recently discovered superconducting hydrides, H3S and H3P. While the electronic structures of these two materials are similar,…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
We study the newly discovered Pt phosphides $A$Pt$_3$P ($A$=Sr, Ca, La) [ T. Takayama et al. Phys. Rev. Lett. 108, 237001 (2012)] using first-principles calculations and Migdal-Eliashberg theory. Given the remarkable agreement with the…
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.…
Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We…
Mono- and multilayer FeSe thin films grown on SrTiO$_\mathrm{3}$ and BiTiO$_\mathrm{3}$ substrates exhibit a greatly enhanced superconductivity over that found in bulk FeSe. A number of proposals have been advanced for the mechanism of this…
Recently, an alkaline earth hydride CaH$_6$ having a sodalitelike clathrate structure has been experimentally synthesized at megabar pressures with a maximum $T_c$ of 215 K, comparable to that of a rare earth hydride LaH$_{10}$. Here, based…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
Superconductivity mediated by phonons is typically conventional, exhibiting a momentum-independent s-wave pairing function, due to the isotropic interactions between electrons and phonons along different crystalline directions. Here, by…
We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO$_3$, BaTiO$_3$, and oxygen-vacant SrTiO$_3$ substrates, using ab initio methods. The calculated total electron-phonon…
We combine the fully anisotropic Migdal-Eliashberg theory with electron-phonon interpolation based on maximally-localized Wannier functions, in order to perform reliable and highly accurate calculations of the anisotropic…
Density-functional calculations of the phonon spectrum and electron-phonon coupling in MgB$_2$ are presented. The $E_{2g}$ phonons, which involve in-plane B displacements, couple strongly to the $p_{x,y}$ electronic bands. The isotropic…
In the recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H$_{3}$S, LaH$_{10}$, and YH$_{9}$, etc. To find high-temperature superconductors…
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…
The nature of the superconducting pairing state in the pristine phase of a compressed kagome metal CsV$_3$Sb$_5$ under pressure is studied by the Migdal-Eliashberg formalism and density-functional theory calculations. We find that the…
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…
We study the temperature evolution of the quasiparticle bands of the FeSe monolayer on the SrTiO$_3$ (STO) substrate from 10 to 300 K by applying the anisotropic, multiband and full-bandwidth Eliashberg theory. To achieve this, we extend…