Related papers: High-energy-density and superhard nitrogen-rich B-…
A superhard boron nitride phase dubbed as Z-BN is proposed as possible intermediate phase between h-BN and zinc blende BN (c-BN), and investigated using first-principles calculations within the framework of the density functional theory.…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Synchrotron X-ray diffraction and Raman spectroscopy have been used to study chemical reactions of molecular hydrogen (H2) with sulfur (S) at high pressures. We find theoretically predicted Cccm and Im-3m H3S to be the reaction products at…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Matter under high pressure often exhibits attractive properties, which, unfortunately, are typically irretrievable when released to ambient conditions. Intuitively, nanostructure engineering might provide a promising route to contain…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…