Related papers: Enhanced and Tunable Superconductivity Enabled by …
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…
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…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
Monolayer graphene exhibits many spectacular electronic properties, with superconductivity being arguably the most notable exception. It was theoretically proposed that superconductivity might be induced by enhancing the electron-phonon…
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…
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.…
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…
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…
Two-band electronic structures with a valence and a conduction band separated by a tunable energy gap and with pairing of electrons in different channels can be relevant to investigate the properties of two-dimensional multiband…
We predict that electron-doped silicene is a good two-dimensional electron-phonon superconductor under biaxial tensile strain by first-principles calculations within rigid band approximation. Superconductivity transition temperature of…
Since the discovery of superconductivity in MgB2 (Tc ~ 39 K), the search for superconductivity in related materials with similar structures or ingredients has never stopped. Although about 100 binary borides have been explored, only few of…
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…
Superconducting transition temperature $T_C$ of some of the cubic $\beta$-phase Mo$_{1-x}$Re$_x$ alloys with x > 0.10 is an order of magnitude higher than that in the elements Mo and Re. We investigate this rather enigmatic issue of the…
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…
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…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
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…
The theory of thermodynamic properties of two-band superconductor with reduced density charge carriers is developed on the base of phonon superconducting mechanism with strong electron-phonon interaction. This theory is adapted to describe…
The discovery of high critical temperature T_{c} superconductivity in highly compressed H_{3}S has opened up the question of searching for strong electron-phonon coupling in the hydrides outside the transition metal series. The specific…