Related papers: Phosphorous dimerization in GaP at high pressure
This paper examines the micro-parameters of superconductors. It studies the modulations from weak van der Waals interaction to strong covalence bonding of superconductors. In particular, we studied layered black phosphorus (BP) as a…
Negative compressibility generated by many-body effects in 2D electronic systems can enhance gate capacitance. We observe capacitance enhancement in a newly emerged 2D layered material, atomically thin black phosphorus (BP). The…
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…
A new process to produce Orientation-Patterned Gallium Phosphide (OP-GaP) on GaAs with almost perfectly parallel domain boundaries is presented. Taking advantage of the chemical selectivity between phosphides and arsenides, OP-GaP is…
Studies of polynitrogen phases are of great interest for fundamental science and for the design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in a diamond anvil cell led to the synthesis of a polymeric…
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…
Single crystal synchrotron X-ray diffraction as a function of temperature and pressure has revealed a complex biphase mixture in superconducting FeSe. Based on our experimental results we construct a phase diagram where structural behavior…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…
Black phosphorus (P) has emerged as a layered semiconductor with a unique crystal structure featuring corrugated atomic layers and strong in-plane anisotropy in its physical properties. Here, we demonstrate that the crystal orientation and…
First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na-doping on the…
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 work describes the properties of the high-pressure superconducting state in phosphor: $p\in\{20, 30, 40, 70\}$ GPa. The calculations were performed in the framework of the Eliashberg formalism, which is the natural generalization of the…
An extended study on PdS is carried out with the measurements of the resistivity, Hall coefficient, Raman scattering, and X-ray diffraction at high pressures up to 42.3 GPa. With increasing pressure, superconductivity is observed…
We present an experimental investigation of a new polymorphic 2D single layer of phosphorus on Ag(111). The atomically-resolved scanning tunneling microscopy (STM) images show a new 2D material composed of freely-floating phosphorus…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…