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We employ the diagrammatic Monte Carlo method with a lattice path-integral formulation for both electron and phonon degrees of freedom to investigate the formation and properties of bond polarons and bipolarons on a two-dimensional…
Hydrogenation is known to tune superconductivity in a wide range of materials. While its microscopic role has been clarified in phonon-mediated superconductors such as hydrogenated MgB2, LaH10, and H3S, much less is known for hydrogenated…
Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa…
The recently synthesized hydrogen boride monolayer in the Cmmm phase is a promising super-conductor due to its similarity to MgB2 and the large hydrogen content in its structure. Making use of first-principles calculations based on density…
Monolayer transition metal dichalcogenides (TMDs) host deeply bound excitons interacting with itinerant electrons, and as such they represent an exciting new quantum many-body Bose-Fermi mixture. Here, we demonstrate that electrons…
The relative twist angle in heterostructures of two-dimensional (2D) materials with similar lattice constants result in a dramatic alteration of the electronic properties. Here, we investigate the electrical and magnetotransport properties…
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MM$^\prime$B$_6$C$_6$ clathrates. First-principles calculations reveal that hydrogen passivation and surface…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Recent computational studies confirmed by experiment have established the occurrence of superconducting temperatures, $T_c$, near 200 K when the pressure is close to 200 GPa in the compound H$_3S$. Motivated by these findings we investigate…
The recent discovery of H3S and LaH10 superconductors with record high superconducting transition temperatures, Tc, at high pressure, has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we…
The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains…
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…
Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the…
We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…
The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…
The recent discovery of superconductivity at 190~K in highly compressed H$_{2}$S is spectacular not only because it sets a record high critical temperature, but because it does so in a material that appears to be, and we argue here that it…
Recently YH6, compound from a group of theoretically predicted stable compressed MH6 hydrides (M/ Ca, Mg, Y, Sc) with bcc Im-3m crystal structure, was successfully experimentally realized. Superconductivity of pressurized YH6 was confirmed…
In the search for high-temperature superconductivity in hydrides, a plethora of multi-hydrogen superconductors have been theoretically predicted, and some have been synthesized experimentally under ultrahigh pressures of several hundred…
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…
The typical two-dimensional semiconductors, group \uppercase\expandafter{\romannumeral3A} chalcogenides, have garnered tremendous interest for their outstanding electronic, mechanical, and chemical properties. However, so far, there have…