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An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…
High-pressure structural search was performed on the hydrogen-rich compound LuBeH$_8$ at pressures up to 200 GPa. We found a $Fm\overline{3}m$ structure that exhibits stability and superconductivity above 100 GPa. Our phonon dispersion,…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
Recently, two-dimensional Nb$_2$C has garnered increasing attention due to its functional-group-dependent superconductivity, both experimentally and theoretically. In contrast to the halogen and chalcogen additives that have been the main…
Discovery of superconductivity at megabar (MB) pressures in hydrogen sulfide H3S, then in metal polyhydrides, starting with binary, LaH10, etc., and ending with ternary ones, including (La, Y)H10, revolutionized the field of condensed…
A possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and superconductivity of hydrogen are yet to be unambiguously demonstrated in the laboratory and may require…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…
The superconductor YB6 has the second highest critical temperature Tc among the boride family MBn. We report measurements of the specific heat, resistivity, magnetic susceptibility and thermal expansion from 2 to 300 K, using a single…
Phonon-mediated superconductivity is conventionally thought to be capped at a transition temperature $T_{\mathrm{c}}$ no larger than roughly one-tenth of the phonon frequency $\Omega$, a bound rooted in the breakdown of Migdal-Eliashberg…
Electron-lattice interactions play a prominent role in quantum materials, making a deeper understanding of direct routes to phonon-mediated high-transition-temperature ($T_{\mathrm{c}}$) superconductivity desirable. However, it has been…
Recent experimental discoveries show that hydrogen-rich compounds can reach room temperature superconductivity, at least at high pressures. Also that there exist metallic hydrogen-abundant systems with critical temperatures of few Kelvin,…
Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected…
Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
High-pressure single-crystal x-ray diffraction experiments reveal that the superconducting kagome metal CsV$_3$Sb$_5$ transforms from hexagonal ($P6/mmm$) to monoclinic ($C2/m$) symmetry above 10 GPa if nonhydrostatic pressure conditions…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Exploration of superconductivity in light element compounds has drawn considerable attention because those materials can easily realize the high $T_{c}$ superconductivity, such as ${\mathrm{LnNi}}_{2}{\mathrm{B}_{2}}{\mathrm{C}}$ ($T_{c}$…
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…
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…
Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined…