相关论文: Machine learning guided discovery of superconducti…
Recently the kagome compounds have inspired enormous interest and made some great progress such as in the field of superconductivity and topology. Here we predict a different kagome magnesium triboride (MgB3) superconductor with a…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
The last two decades have witnessed a tremendous number of computational predictions of hydride-based (phonon-mediated) superconductors, mostly at extremely high pressures, i.e., hundreds of GPa. These discoveries were heavily driven by…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
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…
Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
Metal carbides have attracted a great deal of attention due to their diverse geometric motifs, remarkable physicochemical properties, and widespread practical applications. However, there is still a lack of systematic understanding…
The discovery of superconductivity in 3$d$-transition metal compounds with strong magnetism is interesting but rare. Especially for Mn-based compounds, there exist only very limited materials that show superconductivity. Here, we report the…
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…
The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex mechanisms that are difficult to analyze and compute. In…
We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…
A distinctive feature of layered conductors is the presence of low-energy electronic collective modes of the conduction electrons. This affects the dynamic screening properties of the Coulomb interaction in a layered material. We study the…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
Material with metallic $\sigma$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $\sigma$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of…
Although the metalization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
We design, from first principles calculations, a novel family of thallium halide-based compounds as candidates for new high temperature superconductors, whose superconductivity is mediated by the recently proposed mechanism of non-local…
We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…