Related papers: Metallic bonding in close packed structures: struc…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
We study superconductivity in the superionic phase of the clathrate hydride Li$_2$MgH$_{16}$, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. By employing the stochastic path-integral approach, we…
We present a theoretical study on the behavior under pressure of the two hypothetical C$_{46}$ and Li$_8$C$_{46}$ type-I carbon clathrates in order to bring new informations concerning their synthesis. Using \textit{ab initio} calculations,…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
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…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We present a model that explains two phenomena, recently observed in high-mobility Si-MOS structures: (i) the strong enhancement of metallic conduction at low temperatures, T<2 K, and (ii) the occurrence of the metal-insulator transition in…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
As opposed to the conventional, approximate theory of electrical conduction in solids, which is based on energy band, quasi-particle states in infinite lattices, a rigorous theory exists that can be used to explain transport phenomena, in…
We show that the valence electrons of Ba3NaRu2O9, which has a quasi-molecular structure, completely crystallize below 210 K. Using an extended Hubbard model, we show that the charge ordering instability results from long-range Coulomb…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
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…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
Freezing in charged porous media can induce significant pressure and cause damage to tissues and functional materials. We formulate a thermodynamically consistent theory to model freezing phenomena inside charged heterogeneous porous space.…