Related papers: The structure in warm dense carbon
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
Pressure can tune material's electronic properties and control its quantum state, making some systems present disconnected superconducting region as observed in iron chalcogenides and heavy fermion CeCu2Si2. For CaC6 superconductor (Tc of…
The high pressure phase diagram of CsC8 graphite intercalated compound has been investigated at ambient temperature up to 32 GPa. Combining X-ray and neutron diffraction, Raman and X- ray absorption spectroscopies, we report for the first…
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…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
We have performed ab initio calculations for new high-pressure phase of Ca-VI between 158-180 GPa. The study includes elastic parameters of mono- and poly-crystalline aggregates, electronic band structure, lattice dynamics and…
To investigate whether the dense Kondo compound CeB6 might evolve into a topological insulator under sufficient pressure, four-point electrical resistivity measurements have been carried out over the temperature range 1.3 K to 295 K in a…
Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Alkali halides $MX$, have been viewed as typical ionic compounds, characterized by 1:1 ratio necessary for charge balance between M$^+$ and X$^-$. It was proposed that group I elements like Cs can be oxidized further under high pressure.…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…