Related papers: Exploring $\rm Mg^{2+}$ and $\rm Ca^{2+}$ Conducto…
Medium or high-entropy alloys (MEAs-HEAs) and rhenium-based compounds with a non-centrosymmetric (NC) structure have received a lot of attention for offering a fertile soil in search for unconventional superconductivity. Here, five…
The binary polyhydrides of heavy rare earth lutetium that shares a similar valence electron configuration to lanthanum have been experimentally discovered to be superconductive. The lutetium polyhydrides were successfully synthesized at…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Na-ion batteries (NIBs), which are recognized as a next-generation alternative technology for energy storage, still suffer from commercialization constraints due to the lack of low-cost, high-performance cathode materials. Since our first…
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 response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressures. At lower pressure $p$=2.5 GPa the metastable metallic…
Enhancing the critical temperature (TC) is important not only to the practical applications but also to the theories of superconductivity. MgB2 is a type II superconductor with a TC of 39 K, which is very close to the McMillan limit.…
Ca2-xNaxCuO2Cl2 is a structural analogue to the La2-xSrxCuO4 superconductor. By substituting Na+ for Ca2+ mobile holes are introduced into the CuO2 planes. A series of experiments shows that the Na content x depends not only on the pressure…
A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current…
We report on the structural and superconducting properties of the intermetallic compound BaGaGe. We find that this material undergoes a structural second-order phase transition from the distorted AlB$_2$-type structure (1H, $a$ = 4.3254(2)…
Hybrid electrolyte materials comprising polymer-ionic salt matrixes embedded with garnet particles constitute a promising class of materials for the realization of all-solid-state batteries. In addition to providing solutions to the safety…
Coupled structural and electronic phase transitions underlie the multifunctional properties of strongly-correlated materials. For example, colossal magnetoresistance1,2 in manganites involves phase transition from paramagnetic insulator to…
Mg2+ effect on the thermal stability of the double-stranded polynucleotide polyIpolyC (IC) under conditions close to physiological ones (0.1M Na+, pH7) was studied by the differential UV spectroscopy. The initial increase of the ion…
Magnesium-ion batteries hold promise as future energy storage solution, yet current Mg cathodes are challenged by low voltage and specific capacity. Herein, we present an AI-driven workflow for discovering high-performance Mg cathode…
The thermodynamics and structural properties of the hexahydride alanates (M2M'AlH6) with the elpasolite structure have been investigated. A series of mixed alkali alanates (Na2LiAlH6, K2LiAlH6 and K2NaAlH6) were synthesized and found to…
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Such materials with weakly held layers allow…
Improving the critical temperature (TC), critical magnetic field (HC), and critical current (JC) of superconducting materials has always been one of the most significant challenges in the field of superconductivity, but progress has been…
Ti-based two-dimensional transition-metal carbides (MXenes) have attracted attention due to their superior properties and are being explored across various applications1,2. Despite their versatile properties, superconductivity has never…
The intercalated layered nitride $\beta$-HfNCl has attracted much attention due to the high superconducting transition temperature up to 25.5 K. Electrons can be introduced into $\beta$-$M$NCl ($M$=Zr and Hf) through alkali-metals…
Layered transition-metal chalcogenides (Zr,Hf)GeTe$_{4}$ were screened out from database of Atomwork as a candidate for pressure-induced superconductivity due to their narrow band gap and high density of state near the Fermi level. The…