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Recent studies of hydrogen-dominant (superhydride) materials, such as LaH10 have led to putative discoveries of near-room temperature superconductivity at high pressures, with a superconducting transition temperature (Tc) of 250 K observed…
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,…
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…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…
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…
Coupling between electrons and phonons (lattice vibrations) drives the formation of the electron pairs responsible for conventional superconductivity. The lack of direct evidence for electron-phonon coupling in the electron dynamics of the…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Oxygen exhibits structural phase transformation from non-metallic $\epsilon$-O2 phase into metallic $\zeta$-O2 phase at pressure of P = 96 GPa (Desgreniers et al 1990 J. Phys. Chem. 94 1117; Akahama et al 1995 Phys. Rev. Lett. 74 4690).…
We discuss the possibility of superconductivity in graphene taking into account both electron-phonon and electron-electron Coulomb interactions. The analysis is carried out assuming that the Fermi energy is far away from the Dirac points,…
Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1…
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…
Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of ambient-pressure hydride superconductivity, and the…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
Studies on polyhydrides are attracting growing attentions recently due to their potential high temperature superconductivity (SC). We here report the discovery of SC in hafnium polyhydrides at high pressures. The hafnium superhydrides are…
Recently, phenyl molecules have been reported to exhibit Meissner effect mainly from magnetization measurements. Realizing zero-resistivity state in these materials seems a challenge due to many practical difficulties but is required to…
A huge enhancement of the superconducting transition temperature Tc was observed in tetragonal FeSe superconductor under high pressure. The onset temperature became as high as 27 K at 1.48 GPa and the pressure coefficient showed a huge…
Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…
Superconductivity is observed with critical temperatures near 9K in the tetragonal compound Mo5PB2. This material adopts the Cr5B3 structure type common to supercondcuting Nb5Si3-xBx, Mo5SiB2, and W5SiB2, which have critical temperatures of…
Recent investigations of superconductivity in carbon nanotubes have shown that a single-wall zigzag nanotube can become superconducting at around 15 K. Theoretical studies of superconductivity in nanotubes using the traditional phonon…
T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile…