Related papers: Ultralow Work Function of the Electride Sr$_3$CrN$…
We develop a field theory formalism for the disordered interacting electron liquid in the dynamical Keldysh formulation. This formalism is an alternative to the previously used replica technique. In addition it naturally allows for the…
Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations…
Charge and spin density waves, periodic modulations of the electron and magnetization densities, respectively, are among the most abundant and non-trivial low-temperature ordered phases in condensed matter. The ordering direction is widely…
Following the discovery of superconductivity in quasi-one-dimensional K$_2$Cr$_3$As$_3$ containing [(Cr$_3$As$_3$)$^{2-}$]$_{\infty}$ chains [J. K. Bao et al., arXiv: 1412.0067 (2014)], we succeeded in synthesizing an analogous compound,…
The excess electron in liquid ammonia ("ammoniated electron") is commonly viewed as a cavity electron in which the s-type wave function fills the interstitial void between 6-9 ammonia molecules. Here we examine an alternative model in which…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
We probe the strength of electron-electron interactions using magnetoconductivity measurements of two-dimensional non-degenerate electrons on liquid helium at 1.22 K. Our data extend to electron densities that are two orders of magnitude…
We apply a method that combines the tight-binding approximation and the Lowdin down-folding procedure to evaluate the electronic band structure of the newly discovered pressure-induced superconductor CrAs. By integrating out all low-lying…
Rare-earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties and pressure induced superconducting state among other features. In this literature, Density functional theory has been…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom.…
Superconducting electrides have attracted growing attention for their potential to achieve high superconducting transition temperatures (TC) under pressure. However, many known electrides are chemically reactive and unstable, making…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to…
By employing first-principles electronic structure calculations we investigate nickelate superlattices [LaNiO$_3$]$_1$/[LaAlO$_3$]$_1$ and [LaNiO$_3$]$_1$/[SrTiO$_3$]$_1$ with (001) orientation under epitaxial tensile strain. Within density…
Upon reduction of the film thickness we observe a metal-insulator transition in epitaxially stabilized, spin-orbit coupled SrIrO$_3$ ultrathin films. By comparison of the experimental electronic dispersions with density functional theory at…
We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell…