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Register a new userHigh-$T_c$ ternary metal hydrides, YKH$_{12}$ and LaKH$_{12}$, discovered by machine learning
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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.
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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.
Based on recent studies regarding high-temperature (high-$T_c$) La-Y ternary hydrides (e.g., $P{bar{1}}$-La$_2$YH$_{12}$, $Pm{bar{3}}m$-LaYH$_{12}$, and $Pm{bar{3}}m$-(La,Y)H$_{10}$ with a maximum $T_c sim 253$ K), we examined the phase and structural stabilities of the (LaH$_6$)(YH$_6$)$_y$ series as high-$T_c$ ternary hydride compositions using a genetic algorithm and $it ab$ $it initio$ calculations. Our evaluation showed that the $Pmbar{3}m$-LaYH$_{12}$ reported in the previous study was unstable during decomposition into $Rbar{3}c$-LaH$_{6}$ + $Imbar{3}m$-YH$_{6}$. We also discovered new crystal structures, namely $Cmmm$-LaYH$_{12}$ ($y=1$), $Rbar{3}c$-LaYH$_{12}$ ($y=1$), $Cmmm$-LaY$_3$H$_{24}$ ($y=3$), and $Rbar{3}$-LaY$_3$H$_{24}$ ($y=3$), showing stability against such decomposition. While $Rbar{3}c$ ($y=1$) and $Rbar{3}$ ($y=3$) did not exhibit superconductivity owing to the extremely low density of states at the Fermi level, $Cmmm$ phases exhibited a $T_{c}$ of approximately 140~K at around 200~GPa owing to the extremely high electron--phonon coupling constant ($lambda$ = 1.876 for LaYH$_{12}$). By the twice longer stacking for $Cmmm$-LaY$_3$H$_{24}$, the coupling constant increased owing to the chemical pressure of Y, leading to a slightly increased $T_{c}$.
Low power efficiency is one of the main problems of THz sources, colloquially known as the THz gap. In this work we present prototypes of THz devices based on whisker-crystals of a hightemperature superconductor Bi2Sr2CaCu2O8+d with a record high radiation power efficiency of 12% at a frequency of 4 THz. We employ various on- and off-chip detection techniques and, in particular, use the radiative cooling phenomenon for accurate evaluation of the emission power. We argue that such devices can be used for creation of tunable, monochromatic, continuous-wave, compact and power-efficient THz sources.
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 and maintain high-temperature hydrogen-rich superconductors hinders the experimental investigation of these materials. For practical applications, it is also highly desired to find more hydrogen-rich materials that superconduct at high temperatures but under relatively lower pressures. Based on first-principles density functional theory, we calculate the electronic and phonon band structures for a ternary borohydride formed by intercalating BH$_4$ tetrahedrons into a face-centered-cubic potassium lattice, KB$_2$H$_8$. Remarkably, we find that this material is dynamically stable and one of its $sp^3$-hybridized $sigma$-bonding bands is metallized (i.e. partially filled) above a moderate high pressure. This metallized $sigma$-bonding band couples strongly with phonons, giving rise to a strong superconducting pairing potential. By solving the anisotropic Eliashberg equations, we predict that the superconducting transition temperature of this compound is 134-146 K around 12 GPa.
Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures ($T_c$). This has led to a bias towards materials stabilised at very high pressures, which introduces a number of technical difficulties in experiment. Here we apply machine learning methods in an effort to identify superconducting hydrides which can operate closer to ambient conditions. The output of these models informs structure searches, from which we identify and screen stable candidates before performing electron-phonon calculations to obtain $T_c$. Hydrides of alkali and alkaline earth metals are identified as particularly promising; a $T_c$ of up to 115 K is calculated for RbH$_{12}$ at 50 GPa and a $T_c$ of up to 90 K is calculated for CsH$_7$ at 100 GPa.
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