Related papers: Complex structural dynamics of bismuth under laser…
The superconducting and structural properties of elemental strontium metal were investigated under pressures up to 60 GPa while maintaining cryogenic conditions during pressure application. Applying pressure at low temperatures reveals…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We demonstrate that plastic deformation in solids is associated with a dynamic transition that is reminiscent to the transition from a superconducting to a mixed phase in Type II superconductors. We report analytic calculations, extensive…
We present results of \textit{ab initio} molecular dynamics study of a structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the chain-breakage phenomenon recently observed experimentally by Liu…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
In addition to its promising potential for applications, GaV4S8 shows very interesting physical properties with temperature and magnetic field. These properties can be tuned by applying hydrostatic pressure in order to reveal and understand…
We performed X-ray diffraction and electrical resistivity measurement up to pressures of 5 GPa and the first-principles calculations utilizing experimental structural parameters to investigate the pressure-induced topological phase…
The crux of understanding the superconducting mechanism in pressurized Ruddlesden-Popper nickelates hinges on elucidating their structural phases. Under ambient conditions, the trilayer nickelate La4Ni3O10 stabilizes in a twinned monoclinic…
Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
Layered magnetic transition-metal thiophosphate NiPS3 has unique two-dimensional (2D) magnetic properties and electronic behavior. The electronic band structure and corresponding magnetic state are expected to sensitive to the interlayer…
Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers with buckled honeycomb structure. It is found that all these…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
Slow-mode shocks are important in understanding fast magnetic reconnection, jet formation and heating in the solar atmosphere, and other astrophysical systems. The atmospheric conditions in the solar chromosphere allow both ionised and…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…
The first successful theory of superconductivity was the one proposed by Bardeen, Cooper and Schrieffer in 1957. This breakthrough fostered a remarkable growth of the field that propitiated progress and questionings, generating alternative…
We simulate the multi-phase interstellar medium randomly heated and stirred by supernovae, with gravity, differential rotation and other parameters of the solar neighbourhood. Here we describe in detail both numerical and physical aspects…
Laser-induced phase transitions offer pathways of phase transitions that are inaccessible by conventional stimuli. In this study, we conduct ab initio simulations to numerically demonstrate a novel laser-induced structural transformation:…
We observe and control a molecular vibrational wave packet in an electronically excited state of the neutral hydrogen molecule. In an extreme-ultraviolet (XUV) transient-absorption experiment we launch a vibrational wave packet in the $D…