Related papers: One-Dimensional Metallic Polymeric Nitrogen
The quasi-one-dimensional material PdTeI exhibits unusual electronic transport properties at ambient pressure. Here, we systematically investigate both the structural and electronic responses of PdTeI to external pressure, through a…
Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…
As a new type of topological materials, ZrTe5 shows many exotic properties under extreme conditions. Utilizing resistance and ac magnetic susceptibility measurements under high pressure, while the resistance anomaly near 128 K is completely…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical…
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…
Nitrogen, the most abundant element in Earth's atmosphere, exists as a diatomic gas under standard temperature and pressure. In the two-dimensional (2D) limit, atomically thin nitrogen, termed nitrogene, has been theoretically predicted to…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
We report the experimental discovery of superconductivity with critical temperature Tc above 70 K in zirconium polyhydrides, the record high so far for 3d transition metal hydrides. The superconducting zirconium polyhydrides are synthesized…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Electrons confined to two dimensions display an unexpected diversity of behaviors as they are cooled to absolute zero. Noninteracting electrons are predicted to eventually "localize" into an insulating ground state, and it has long been…
Superconductivity has been one of the focal points in medium and high-entropy alloys (MEAs-HEAs) since the first discovery of the HEA superconductor in 2014. Until now, most HEAs' superconducting transition temperature (Tc) has not exceeded…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN…
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…
Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…
Cubic gauche nitrogen (cg-N) with a three-dimensional network of N-N single bonds attracted lots of attentions in last decades, since it theoretically has five times larger energy than TNT. While, extreme environments of high pressure or…