相关论文: Cubic C$_{20}$: An intrinsic superconducting carbo…

The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by…

The superconductivity of the 4-angstrom single-walled carbon nanotubes (SWCNTs) was discovered more than a decade ago, and marked the breakthrough of finding superconductivity in pure elemental undoped carbon compounds. The van Hove…

Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which, inspires us to seek superconductivity in their mixture. Here we…

Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-principles calculation results, we report a superhard but…

We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…

We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations with conventional electron-phonon coupling. Electrical…

To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using…

We investigate the superconductivity of carbon compounds with a sodalite structure, which are similar to hydrogen compounds showing the high-temperature superconductivity. A systematic analysis by first-principles calculations is carried…

T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile…

Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…

The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex mechanisms that are difficult to analyze and compute. In…

We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…

Using ab initio methods, we have studied the electron-phonon interaction in compressed, body-centered cubic (bcc) yttrium, which is predicted to be stable at 280 GPa [Melsen et al, Phys. Rev. B 48, 15574 (1993)]. We find that compressed,…

First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…

Recently, the superconducting transition temperature Tc = 287 K has been experimentally obtained in the material composed of carbon, sulfur, and hydrogen under the high pressure of 267 GPa. The material structure is unknown yet, where the…

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…

Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…

We theoretically estimate the electron-phonon coupling constant lambda for metallic single-walled carbon nanotubes with a diameter of 1.4 nm. The partial electron-phonon coupling constant for the hardest phonon mode is estimated to be about…

A theoretical analysis of the superconductivity observed recently in Carbon nanotubes is proposed. We argue that ultra-small (diameter $ \sim 0.4 nm$) single wall carbon nanotubes (with transition temperature $T_c\sim 15 ^{o}K$) and…

The superconducting state in Carbonaceous Sulfur Hydride (C-S-H) system is characterized by the record-high critical temperature of $288$~K experimentally observed at $\sim$267 GPa. Herein, we determined the properties of the \mbox{C-S-H}…