相关论文: Ternary Hypervalent Silicon Hydrides via Lithium a…

Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…

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…

We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using each group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atom via ab-initio calculations. Consequently, we reveal that Sr- and…

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…

Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown…

Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas nitrides are long missing in nature. Pursuit of noble gas…

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…

To veryfy "hot supreconductivity" recently proposed in lanthanum hydride-based compounds, we explored thermodynamically stable and superconducting phases in the lanthanum (La)-platinum (Pt)-hydrogen (H) ternary system at 20 GPa using an…

High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…

The discovery of high-temperature superconductivity above 240 K in binary La-H and Y-H systems inspired further predictions of even higher transition temperatures in compounds such as YH10 and MgH6, which are likely to be dynamically…

Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…

New EAM potentials for the ternary palladium-silver-hydrogen system are developed by extending a previously developed palladium-hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties…

Lanthanide hydrogen-rich materials have long been considered as one of the candidates with high-temperature superconducting properties in condensed matter physics, and have attracted great interest. Attempts to investigate the effects of…

Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with $T_{c}\approx$ 190 K in a H$_{2}$S…

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to…

Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to…

We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…

We present the synthesis and structural characterisation of a transition metal oxide hydride, LaSrCoO_3H_{0.7}, which adopts an unprecedented structure in which oxide chains are bridged by hydride anions to form a two- dimensional extended…

High-temperature superconductivity has been found in Fe-, Ni-, and Cu-based compounds but has remained elusive in Co-based materials. The recent discovery of superconductivity in pressurized bilayer nickelate La$_3$Ni$_2$O$_7$ has renewed…

Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…