相关论文: Structural evolution of iodine on approach to the …
Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichiometry and expected metallic properties, in contrast to other…
The time evolution of thermal and thermo-reactive instabilities of primordial gas in the presence of ionizing UV radiation is studied. We obtain conditions (depending on density, temperature, and UV radiation intensity) favorable for the…
The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of a basic quantity, the ionization energy, is described by the electronic self-energy and by…
The vibrational and structural properties of a hydrogen-rich Group IVa hydride, Ge(CH$_3$)$_4$, are studied by combining Raman spectroscopy and synchrotron X-ray diffraction measurements at room temperature and at pressures up to 30.2 GPa.…
We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…
We investigate the low temperature structural and electronic properties of the type-I clathrate Eu8Ga16Ge30 under pressure using x-ray powder diffraction (XRD), x-ray absorption near-edge structure (XANES) and x-ray magnetic circular…
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense than diamond and compressible into \beta-tin phase (tI4) was…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
We report on the crystal structure and electronic properties of the heavy fermion superconductor UTe2 at high pressure up to 11 GPa, as investigated by X-ray diffraction and electrical resistivity experiments. The X-ray diffraction…
We report the discovery of a new molecular phase of carbon dioxide at high-pressure and high-temperature. Using x-ray diffraction, we identify this phase as the theoretically predicted high-temperature Cmca phase [Bonev et al., Phys. Rev.…
High-pressure powder x-ray diffraction experiments have revealed that sodium and gold react at room temperature and form new Na-Au intermetallic compounds under high pressure. We have identified four intermetallic phases up to 60 GPa. The…
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type…
Fragmentation of highly charged molecular ions or clusters consisting of more than two atoms can proceed in an onestep synchronous manner where all bonds break simultaneously or sequentially by emitting one ion after the other. We separated…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
The optical spectra of hydrogen at $\sim$500 GPa were studied theoretically using a combination of \emph{ab initio} methods. Among the four most competitive structures, i.e. C2/c-24, Cmca-12, Cmca-4, and I41/amd, only the atomic phase…