Related papers: Insulator-metal transition in solid hydrogen: Impl…
The metal-to-insulator transition and the presence of the disorder induced localization of electronic orbitals of fluid mercury (f-Hg) were investigated. The electronic structure of f-Hg was simulated by means of ab initio molecular…
We have studied solid hydrogen under pressure at low temperatures. With increasing pressure we observe changes in the sample, going from transparent, to black, to a reflective metal, the latter studied at a pressure of 495 GPa. We have…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
The recent discovery of superconductivity and magnetism in trilayer rhombohedral graphene (RG) establishes an ideal, untwisted platform to study strong correlation electronic phenomena. However, the correlated effects in multilayer RG have…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
A mixed classical-quantum density functional theory is used to calculate pair correlations and the free energy of a spin-polarized Hydrogen plasma. A transition to an atomic insulator phase is estimated to occur around r_s=2.5 at T=10^4K,…
The low--energy excited states of a system of interacting one--dimensional fermions in a conducting state are collective charge and spin density oscillations. The unusual physical properties of such a system (called ``Luttinger liquid'')…
We predict the emergence of novel collective electronic excitations in warm dense matter with an inhomogeneous electronic structure based on first-principles calculations. The emerging modes are controlled by the imposed perturbation…
The surface bound electronic states of three-dimensional topological insulators, as well as the edge states in two-dimensional topological insulators, are investigated in the presence of a circularly polarized light. The strong coupling…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
We theoretically study subgap states appearing at the interface between two three-dimensional topological insulators which have different configurations in the spin-orbit interactions from each other. The coupling of spin…
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…
First principles electronic structure calculations of A-15 type Nb$_3$X (X = Al, Ga, In, Ge and Sn) compounds are performed at ambient and high pressures. Mechanical stability is confirmed in all the compounds both at ambient as well as…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We present electronic structure calculations together with resistivity, susceptibility, and specific heat measurements for TaB$_2$ to search for the recently contradictorily reported superconductivity and to study related normal state…