Related papers: Motif based high-throughput structure prediction o…
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 high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…
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…
In this work we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab-initio screening. A database of 320 metastable structures with fixed composition (50$\%$/50$\%$) is generated with…
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…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
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…
Employing amorphous superconductors, such as Type-II molybdenum silicide (MoSi), instead of crystalline materials significantly simplifies the material deposition and scalable nanoscale prototyping, beneficial for quantum electronic and…
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…
Twisted bilayer (t-BL) transition metal dichalcogenides (TMDCs) attracted considerable attention in recent years due to their distinctive electronic properties, which arise due to the moire superlattices that lead to the emergence of flat…
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 recent discovery of superconductivity up to 32 K in the pressurized MoB2 reignites the interests in exploring high-Tc superconductors in transition-metal diborides. Inspired by that work, we turn our attention to the 5d transition-metal…
Crystalline two-dimensional (2D) superconductors with low carrier density are an exciting new class of materials in which superconductivity coexists with strong interactions, the effects of complex topology are not obscured by disorder, and…
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…
The electrical and thermal behavior of nanoscale devices based on two-dimensional (2D) materials is often limited by their contacts and interfaces. Here we report the temperature-dependent thermal boundary conductance (TBC) of monolayer…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m…
We propose to increase the superconducting transition temperature Tc of strongly correlated materials by designing heterostructures which exhibit a high pairing energy as a result of magnetic fluctuations. More precisely, applying an…
Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…