Related papers: Potassium under pressure: electronic origin of com…
The electronic structure of electron-doped polycrystalline Mg$_{1-x}$Al$_{x}$(B$_{1-y}$C$_{y}$)$_2$ was examined by electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) and first-principle…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200--360 GPa display nontrivial semimetallic electronic…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the…
In an attempt to provide a clearer understanding of the impressive increase in T_c under pressure in elemental Li, linear response calculation of the phonon dispersion curves, electron-phonon matrix elements, phonon linewidths and mode…
Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared.…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
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…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Surface electronic structure and its one-dimensionality above and below the Fermi level ($E_{\rm F}$) were surveyed on the Bi/GaSb(110)-(2$\times$1) surface hosting quasi-one-dimensional (Q1D) Bi chains, using conventional (one-photon) and…
The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal…
Cold-atom experiments which measure Fermi-gas properties near unitarity confine fermionic atoms to a region of space using trapping potentials of various shapes. The presence of a trapping potential introduces a new characteristic physical…
Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible…
We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities $v = 0.02-10~\mathrm{a.u.}$ where we take into account non-linear effects. Time-dependent density functional theory…
It is demonstrated theoretically that the strong interaction between electrons in periodical structures and a high-frequency electromagnetic field suppresses the Bragg reflection of the electrons. As a result, the band gaps in electron…