Related papers: Stable Xenon Nitride at High Pressures
Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon…
Graphene nanoribbons (GNRs) with atomically precise width and edge structures are a promising class of nanomaterials for optoelectronics, thanks to their semiconducting nature and high mobility of charge carriers. Understanding the…
The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward…
Positron targets are a critical component of future Linear Colliders. Traditional targets are composed of high-Z metals that become brittle over time due to constant bombardment by high-power electron beams. We explore the possibility of a…
More than thirty years ago, carbon nitrides featuring 3D frameworks of tetrahedral CN4 units were identified as one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. Since…
A novel oxychloride, Sr$_{3}$Ni$_{2}$O$_{5}$Cl$_{2}$, was synthesized for the first time under high pressure of 10 GPa at 1400 ${}^\circ$C, motivated by a theoretical prediction of its potential superconductivity under ambient pressure.…
We use a statistical thermodynamic approach to determine the composition of clathrate hydrates which may form from a multiple compound gas whose composition is similar to that of Titan's atmosphere. Assuming that noble gases are initially…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
High pressure Raman experiments on Boron Nitride multi-walled nanotubes show that the intensity of the vibrational mode at ~ 1367 cm-1 vanishes at ~ 12 GPa and it does not recover under decompression. In comparison, the high pressure Raman…
The mixing behavior of hydrogen with heavier elements plays a key role in modeling the interiors of giant planets such as Jupiter and Saturn. Using density functional theory combined with molecular dynamics, we investigate hydrogen-neon…
Metal nitrides represent a large class of materials with extensive applications in optoelectronics, energy, and healthcare technologies. For example, GaN and related nitride semiconductors are key materials for solid-state lighting and…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
The elliptic flow (squeeze-out) of neutrons, protons and light complex particles in reactions of neutron-rich systems at relativistic energies is proposed as an observable sensitive to the strength of the symmetry term in the equation of…
Characterization of the participant-zone (PZ) in the $^{129,124}$Xe + $^{112,124}$Sn reaction at the energy range 65-150 MeV/nucleon reveals copious cluster production. A detailed study of the chemical composition as a function of the…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
Despite their electronic dominance, cubic diamond structured Si and Ge, are optoelectronically deficient. Recent work indicates, however, that a volume-expanded hexagonal Ge modification can exhibit intensely sought, superior optoelectronic…
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…
Nitride hydrides are a largely unexplored class of materials with promising applications in solid-state hydrogen fuel cells. Here, we use first-principles calculations to characterize defects and ionic mobility in Sr$_2$LiH$_2$N (SLHN), a…
Within the minimum model of neutron stars (NS) consisting of neutrons, protons and electrons, a new approach is proposed for inferring the symmetry energy of super-dense neutron-rich nucleonic matter above twice the saturation density…