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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…
The discovery of new high-temperature superconductors is one of the most critical problems in materials, chemistry, and physics. This work systematically investigates fluorite-like structures of XBeH8 (X is Ac, Th, Pa, U, and Np) to gain…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
Recent computational studies confirmed by experiment have established the occurrence of superconducting temperatures, $T_c$, near 200 K when the pressure is close to 200 GPa in the compound H$_3S$. Motivated by these findings we investigate…
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
A superconductor is a material that can conduct electricity with no resistance below its critical temperature (Tc). The highest Tc that has been achieved in cuprates1 is 133 K at ambient pressure2 and 164 K at high pressures3. As the nature…
Recent theoretical and experimental studies of hydrogen-rich materials at megabar pressures (i.e., >100 GPa) have led to the discovery of very high-temperature superconductivity in these materials. Lanthanum superhydride LaH$_{10}$ has been…
Recently, Liu et al. reported that Ti2CTx MXene have ultra-high hydrogen storage capacity (8.8 wt.%) at room temperature. For the purpose to clearly understand the hydrogen storage (H-storage), the composition of studied samples should be…
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…
Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures,…
Hydrides offer an opportunity to study high-temperature (Tc) superconductivity at experimentally achievable pressures. However, they remained extremely high. Using density functional theory calculations, herein we demonstrated that a newly…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
Thermodynamic parameters of the $\rm LaH_{10}$ superconductor were an object of our interest. $\rm LaH_{10}$ is characterised by the highest experimentally observed value of the critical temperature: $T^{a}_{C}=215$~K ($p_{a}=150$~GPa) and…
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…
The electronic and lattice dynamical properties of compressed solid SiH$_{4}$ have been calculated in the pressure range up to 300 GPa with density functional theory. We find that structures having a layered network with eight-fold…
High-T_c superconductors confined to two dimension exhibit novel physical phenomena, such as superconductor-insulator transition. In the Bi_2Sr_2CaCu_2O_8+x (Bi2212) model system, despite extensive studies, the intrinsic superconducting…
Satterthwaite and Toepke (1970 Phys. Rev. Lett. 25 741) discovered that Th4H15-Th4D15 superhydrides are superconducting but exhibit no isotope effect. As the isotope effect is a fundamental prediction of electron-phonon mediated…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…