相关论文: Ternary Hypervalent Silicon Hydrides via Lithium a…
Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
A highly stable tungsten triboride with the Pearson symbol hP24 (hP24-WB3) is identified by using density functional theory calculations. This new structure can be derived from the well-known hP3 configuration by removing one third of…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
Polyhydrides offer intriguing perspectives as high-temperature superconductors. Here we report the high-pressure synthesis of a series of lanthanum-yttrium ternary hydrides: cubic hexahydride $(La,Y)H_{6}$ with a critical temperature…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
We deposit intrinsic hydrogenated amorphous silicon (a-Si:H) thin films by reactive pulsed laser deposition, for various hydrogen pressures in the 0-20 Pa range, at a low deposition temperature of 120C, and investigate the hydrogen…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…
Recent experiments have established rare earth A15 type hydrides as a distinct family of high temperature superconductors that can be stabilized at significantly lower pressures compared to other superconducting hydrides. In particular, A15…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
We investigate the possibility of achieving high-temperature superconductivity in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a path previously used to render standard semiconductors…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…
In materials science, selecting the right synthesis technique for specific compounds is one of the most important steps. High-pressure conditions have a significant effect on the crystal growth processes, leading to the creation of unique…
Rare earth superhydrides exhibit high temperature superconductivity but are difficult to characterize and use in applications due to their high formation and stability pressures, which are typically in excess of 100 GPa. We studied how…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
We investigate the electronic and phonon properties of hydrogen sulfide (SH$_3$) under ultrahigh pressure to elucidate the origin of its high-T$_c$ superconductivity. Contrary to the prevailing belief that the metalized S-H $\sigma$ bond is…
We report the theoretical prediction of two high-performing hydride superconductors BaSiH$_8$ and SrSiH$_8$. They are thermodynamically stable above pressures of $130$ and $174\,\text{GPa}$, respectively, and metastable below that.…
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…