Related papers: Superconductivity in two-dimensional phosphorus ca…
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…
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…
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…
The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
Combining crystal structure search and first-principles calculations, we report a series of two-dimensional (2D) metal borides including orthorhombic (ort-) MB6 (M=Mg, Ca) and hexagonal (hex-) MB6 (M=Mg, Ca, Sc, Ti, Sr, Y). Then, we…
Superconductivity and ferroelectricity,representing two distinct forms of ordered states, are typically not found together in the same system, making it even more difficult to create a connection between them. Here, supported by…
Based on first-principles lattice dynamics and electron-phonon coupling calculations, B2C sheet is predicted to be a two-dimensional (2D) phonon-mediated superconductor with a relatively high transition temperature (Tc). The electron-phonon…
We predict by first-principles calculations that the electron-doped phosphorene is a potential BCS-like superconductor. The stretching modes at the Brillouin-zone center are remarkably softened by the electron-doping, which results in the…
Layered 1$T$-TiSe$_{2}$ has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform first-principles calculations of the electronic structure,…
Hydrogen-based compounds under ultra-high pressure, such as the polyhydrides H$_3$S and LaH$_{10}$, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. We…
Very recently a new family of layered materials, containing BiS2 planes was discovered to be superconducting at temperatures up to Tc=10 K, raising questions about the mechanism of superconductivity in these systems. Here, we present…
The phonon-mode decomposition of the electron-phonon coupling in the MgB2-like system Li_{1-x}BC is explored using first principles calculations. It is found that the high temperature superconductivity of such systems results from extremely…
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…
This paper examines the micro-parameters of superconductors. It studies the modulations from weak van der Waals interaction to strong covalence bonding of superconductors. In particular, we studied layered black phosphorus (BP) as a…
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.…
The discovery of superconductivity in Magnesium Diborate (MgB$_2$) has stimulated great interest in the search of new superconductors with similar lattice structures. Unlike cuprate or iron-based superconductors, MgB$_2$ is indisputably a…
The discovery of the first high critical temperature (Tc) transition metal diboride superconductor, MgB2 structure alpha-MoB2 under pressure with Tc up to 32 K at 100 GPa, provides new input into some unexplained aspects of electron-phonon…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We…