Related papers: Complex structures of dense lithium: electronic or…
Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and…
The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn$_3$ and YSn$_3$ intermetallic compounds are studied under pressure within the framework of density functional theory including…
We formulate a general theory of the dielectric response of a lattice with a structural transition and a polarization instability due to a soft-optic mode coupled to low energy electronic excitations by the electromagnetic fields. the…
Lanthanum hydrides, containing hydrogen framework structures under compression, display a superconducting state with a high observed critical temperature. However, this phenomenon has so far only been observed at very high pressures. Here,…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
A number of transition metal hydrides with close-packed metal sublattices of fcc or hcp structures with hydrogen in octahedral interstitial positions were obtained by the high-pressure hydrogen technique described by Ponyatovskii et al,…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
S-band metals such as alkali and alkaline earth metals do not undergo a superconducting transition (SCT) at an ambient pressure, but their high-pressure phases do. In contrast, room temperature stable electride electride (C12A7:e-) in which…
The extended Hubbard Hamiltonian on a bcc lattice is studied at half-filling and for a finite hopping between next-nearest-neighbours, in mean-field approximation. An ionic insulating broken-symmetry phase is predicted for any hydrogenoid…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
We report measurements of the electrical conductivity of a liquid alkali metal - lithium - at pressures up to 1.8 Mbar and fourfold compression, achieved through shock compression experiments. We find that the results are consistent with a…
An in situ study of deformation, fracture, and fatigue behavior of silicon as a lithium-ion battery electrode material is presented. Thin films (100-200 nm) of silicon are cycled in a half-cell configuration with lithium metal foil as…
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…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…
Solids with strong electron correlations generally develop exotic phases of electron matter at low temperatures. Among such systems, the heavy-fermion semi-metal URu2Si2 presents an enigmatic transition at To = 17.5 K to a `hidden order'…
Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…
Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered to be unreactive and is therefore not expected to form…
Amongst the iron-based superconductors, LiFeAs is unrivalled in the simplicity of its crystal structure and phase diagram. However, our understanding of this canonical compound suffers from conflict between mutually incompatible…
Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…