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Register a new userActinium hydrides $AcH_{10}$, $AcH_{12}$, $AcH_{16}$ as high-temperature conventional superconductors
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Stability of numerous unexpected actinium hydrides was predicted via evolutionary algorithm USPEX. Electron-phonon interaction was investigated for the hydrogen-richest and most symmetric phases: R$overline{3}$m-$AcH_{10}$, I4/mmm-$AcH_{12}$ and P$overline{6}$m2-$AcH_{16}$. Predicted structures of actinium hydrides are consistent with all previously studied Ac-H phases and demonstrate phonon-mediated high-temperature superconductivity with Tc in the range 204-251 K for R$overline{3}$m-$AcH_{10}$ at 200 GPa and 199-241 K for P$overline{6}$m2-$AcH_{16}$ at 150 GPa which was estimated by directly solving of Eliashberg equation. Actinium belongs to the series of d1-elements (Sc-Y-La-Ac) that form high-Tc superconducting (HTSC) hydrides. Combining this observation with p0-HTSC hydrides ($MgH_{6}$ and $CaH_{6}$), we propose that p0- and d1-atoms with low-lying empty orbitals tend to form phonon-mediated HTSC metal polyhydrides.
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We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states calculations and Gaspari-Gyorffy theory, allows us to predict which energetically competitive candidates are most promising for high-$T_c$ superconductivity. Implementing optimisations, which lead to an order of magnitude speed-up for electron-phonon calculations, then allows us to perform an unprecedented number of high-throughput calculations of $T_c$ based on these predictions and to refine the model in an iterative manner. Converged electron-phonon calculations are performed for 121 of the best candidates from the final model. From these, we identify 36 above-100 K dynamically stable superconductors. To the best of our knowledge, superconductivity has not been previously studied in 27 of these. Of the 36, 18 exhibit superconductivity above 200 K, including structures of NaH$_6$ (248-279 K) and CaH$_6$ (216-253 K) at the relatively low pressure of 100 GPa.
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature superconductivity. The mechanism underlying superconductivity in these exceptional compounds is the conventional electron-phonon coupling. Here we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods which have made possible these discoveries. This work aims to provide an up-to-date compendium of the available results on superconducting hydrides and explain how the synergy of different methodologies led to extraordinary discoveries in the field. Besides, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in the electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials as well as future directions in theoretical, computational and experimental research.
The search for hydride compounds that exhibit high $T_c$ superconductivity has been extensively studied. Within the range of binary hydride compounds, the studies have been developed well including data-driven searches as a topic of interest. Toward the search for the ternary systems, the number of possible combinations grows rapidly, and hence the power of data-driven search gets more prominent. In this study, we constructed various regression models to predict $T_c$ for ternary hydride compounds and found the extreme gradient boosting (XGBoost) regression giving the best performance. The best performed regression predicts new promising candidates realizing higher $T_c$, for which we further identified their possible crystal structures. Confirming their lattice and thermodynamical stabilities, we finally predicted new ternary hydride superconductors, YKH$_{12}$ [$C2/m$ (No.12), $T_c$=143.2 K at 240 GPa] and LaKH$_{12}$ [$Rbar{3}m$ (No.166), $T_c$=99.2 K at 140 GPa] from first principles.
The long-sought goal of room-temperature superconductivity has reportedly recently been realized in a carbonaceous sulfur hydride compound under high pressure, as reported by Snider et al. [1]. The evidence presented in that paper is stronger than in other similar recent reports of high temperature superconductivity in hydrides under high pressure [2-7], and has been received with universal acclaim [8-10]. Here we point out that features of the experimental data shown in Ref. [1] indicate that the phenomenon observed in that material is not superconductivity. This observation calls into question earlier similar claims of high temperature conventional superconductivity in hydrides under high pressure based on similar or weaker evidence [2-7].
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a record superconducting critical temperature of 190 K in a hydrogen-sulfur compound at 200 GPa of pressure[1], shows that metallization of hydrogen can be reached at significantly lower pressure by inserting it in the matrix of other elements. In this work we re-investigate the phase diagram and the superconducting properties of the H-S system by means of minima hopping method for structure prediction and Density Functional theory for superconductors. We also show that Se-H has a similar phase diagram as its sulfur counterpart as well as high superconducting critical temperature. We predict SeH3 to exceed 120 K superconductivity at 100 GPa. We show that both SeH3 and SH3, due to the critical temperature and peculiar electronic structure, present rather unusual superconducting properties.
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