Related papers: Predicting Stable Phase Monolayer Mo$_2$C (MXene),…
Driving non-superconducting materials into a superconducting state through specific modulation is a key focus in the field of superconductivity. Pressure is a powerful method that can switch a three-dimensional (3D) material between…
MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of layered bulk MAX phases into sheets of 2D MXenes. Their…
The physical properties and structural evolution of the MX$_2$-type solid solution Au$_{1-x}$Pd$_x$Te$_2$ are reported. The end member AuTe$_2$ is a normal metal with a monoclinic distorted CdI$_2$-type structure with preformed Te-Te…
Two-dimensional (2D) transition-metal dichalcogenide (TMDs) MoTe2 has attracted much attention due to its predicted Weyl semimetal (WSM) state and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that the…
The exploration of the superconductivity in two-dimensional materials has garnered significant attention due to their promising low-power applications and fundamental scientific interest. Here, we report some novel stable non-van der Waals…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ calculations based on density functional theory for superconductors (SCDFT). The superconducting…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…
We calculated the longitudinal acoustic phonon limited electron mobility of 14 two dimensional semiconductors with composition of MX$_2$, where M (= Mo, W, Sn, Hf, Zr and Pt) is the transition metal, and X is S, Se and Te. We treated the…
Two-dimensional (2D) lithium-decorated materials have emerged as a significant area of study since the prediction of superconductivity in lithium-decorated graphene at temperatures around 8.1 K, with experimental evidence observed at Tc =…
Two-dimensional Janus hydrogenated transition metal chalcogenides provide an unusual platform where lattice instabilities, electron-phonon coupling, and superconductivity are strongly intertwined. Using first-principles calculations, we…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet…
Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…
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…
The capability to switch electrically between superconducting and insulating states of matter represents a novel paradigm in the state-of-the-art engineering of correlated electronic systems. An exciting possibility is to turn on…
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…
Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits…