Related papers: Sodium: a charge-transfer insulator at high pressu…
Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work,…
Due to the Coulomb interaction exciton eignestates in monolayer transitional metal dichalcogenides are coherent superposition of two valleys. The exciton band which couples to the transverse electric mode of light has parabolic dispersion…
Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
We present an ab-initio study of the electronic response function of sodium in its 5 known metallic phases from 0 to 180 GPa at room temperature. The considered formalism is based on a interpolation scheme within time-dependent density…
Surface sensitive synchrotron-X-ray scattering studies reveal the distributions of monovalent ions next to highly charged interfaces. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the air-water interface,…
Excitonic insulators are long-sought-after quantum materials predicted to spontaneously open a gap by the Bose condensation of bound electron-hole pairs, namely, excitons, in their ground state. Since the theoretical conjecture, extensive…
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the…
The physics of an electron solid, held on a cryogenic liquid surface by a pressing electric field, is examined in a low-density regime that has not been explored before. We consider the effect of the pressing field in distorting the surface…
The problem of screening the Coulomb interaction between charge carriers in type II heterostructures based on transition metal dichalcogenides is Analytically solved. At a sufficiently high density of charge carriers, the density dependence…
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the…
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop…
The ability of semipermeable membranes to selectively impede the transport of undesirable solutes is key to many applications. Yet, obtaining a systematic understanding of how membrane structure affects selectivity remains elusive due to…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
We present a scaling description of a metal-insulator transition in two-dimensional electron systems that is driven by a vanishing compressibility rather than a vanishing diffusion coefficient. A small set of basic assumptions leads to a…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…