Related papers: Observed Metallization of Hydrogen Interpreted as …
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
The infrared reflectance of the transition metal chalcogenide 1T-TaS2 has been measured at temperatures from 30K to 360K over 30-45,000cm^-1 (4meV-5.5eV). The optical conductivity was obtained by Kramers-Kronig analysis. At 360K only modest…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Void-defect induced magnetism of graphene molecule was recently reported in our previous paper of this series study. This paper investigated the case of hydrogenated graphene molecule, in chemical term, polycyclic aromatic hydrocarbon…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
Raman and combined trasmission and reflectivity mid infrared measurements have been carried out on monoclinic VO$_2$ at room temperature over the 0-19 GPa and 0-14 GPa pressure ranges, respectively. The pressure dependence obtained for both…
Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhydrides, in this work we demonstrate that small (4 atom %)…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
The electrical conductivity of suspended graphene has recently been measured for the first time, and found to behave as \sigma ~ \sqrt{|n|} as expected for Dirac quasiparticles at large carrier density. The charge inhomogeneity is strongly…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
We discovered a hysteresis in a microwave-driven low-pressure argon plasma during gas pressure change across the transition region between $\alpha$ and $\gamma$ discharge modes. The hysteresis is manifested in that the critical pressure of…
The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
The vibrational frequency of hydrogen molecules has been observed to increase strongly with He concentration in helium hydrogen fluid mixtures. This has been associated with He-H interactions, either directly through chemical bonding, or…
The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of…
We present the first experimental characterization in molecular fragile glassformers of a 'prepeak that appears significantly below the main peak of the static structure factor. The temperature and density dependences of this prepeak are…
We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed…