Related papers: High-Pressure Structural Evolution of Disordered P…
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 not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
Carbon disulfide (CS$_2$) is one of the sulfur-bearing species expected to be present in the interstellar medium (ISM). In this study, we investigated the surface reactions of solid CS$_2$ with hydrogen (H) atoms on amorphous solid water…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
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…
A single-phase high pressure (HP) modification of CsxFe2-ySe2 was synthesized at 11.8 GPa at ambient temperature. Structurally this polymorph is similar to the minor low pressure (LP) superconducting phase, namely they both crystallize in a…
We report X-ray diffraction patterns and calculated electronic band structures of the Dirac line-nodal material CaSb$_2$ under pressure. Its superconducting transition temperature ($T_{\mathrm{c}}=1.7$ K) increases under pressure and…
Understanding high-pressure transitions in prototypical linear diatomic molecules, such as hydrogen, nitrogen, and oxygen, is an important objective in high-pressure physics. Recent ultrahigh-pressure study on hydrogen revealed that there…
LaOBiS2-type materials have drawn much attention recently because of various interesting physical properties, such as low-temperature superconductivity, hidden spin polarization, and electrically tunable Dirac cones. However, it was…
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…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
We numerically study structural properties of mechanically stable packings of hard spheres (HS), in a wide range of packing fractions $0.53 \le \phi \le 0.72$. Detailed structural information is obtained from the analysis of orientational…
Jammed disordered packings of non-spherical particles show significant variation in the packing density as a function of particle shape for a given packing protocol. Rotationally symmetric elongated shapes such as ellipsoids,…