相关论文: Phosphorous dimerization in GaP at high pressure
The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through…
The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…
We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpiment, under compression. X-ray diffraction and Raman…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Computational searches for structures of solid oxygen under pressures in the multi TPa range have been carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…
Materials with graphene-like layers attract tremendous attention due to their electronic structures and superconducting properties. In this study, we synthesized LaP2 polycrystalline and observed a superconducting transition around 30 GPa.…
Faithful quantum state transfer between telecom photons and microwave frequency mechanical oscillations necessitate a fast conversion rate and low thermal noise. Two-dimensional (2D) optomechanical crystals (OMCs) are favorable candidates…
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
The exploration of superconductivity dominated by structural units is of great interest in condense matter physics. MgB2, consisting of graphene-like B, becomes a typical representative of traditional superconductors. Phosphorus…
Gallium phosphide (GaP) has recently received considerable attention as a suitable material for building photonic integrated circuits due to its remarkable optical and piezoelectric properties. Usually, GaP is grown epitaxially on III-V…
We report high pressure Raman experiments of Black phosphorus up to 24 GPa. The line widths of first order Raman modes A$^1_g$, B$_{2g}$ and A$^2_g$ of the orthorhombic phase show a minimum at 1.1 GPa. Our first-principles density…
PH3 is studied to understand the superconducting transition and responsible stoichiometry under high pressure by means of Raman, IR, and x-ray diffraction (XRD) measurements, and theoretical calculations. It is found PH3 is stable up to…
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…
Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…
Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1-6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…