相关论文: Phase Transitions and Superconductivity in Ternary…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
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…
Compressed hydrogen-rich compounds have received extensive attention as appealing contenders for superconductors, and further challenges are maintaining the stability and superconductivity of hydrides at lower pressures. In this work, we…
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…
The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose…
High-pressure structural search was performed on the hydrogen-rich compound LuBeH$_8$ at pressures up to 200 GPa. We found a $Fm\overline{3}m$ structure that exhibits stability and superconductivity above 100 GPa. Our phonon dispersion,…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
Recent progress on theoretical predictions of ternary superhydrides and their subsequent experimental confirmations have introduced us with a new generation of superconductors, having the potential to realize the synthesis of the most…
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…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for…
The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…
It has been a hot issue to search for hydrides at high pressure with high superconducting transition temperature (Tc). In this work, ternary hydrogen-rich compounds KYHn (n = 1-16) were studied and calculated using the density function…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…