Related papers: Sr3CrN3: a new electride with partially filled d-s…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial…
Two-dimensional (2D) electrides are a new concept material in which anionic electrons are confined in the interlayer space between positively charged layers. We have performed angle-resolved photoemission spectroscopy measurements on…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis, nonlinear optics and spin-electronics. However, the…
The intriguing idea that strongly interacting electrons can generate spatially inhomogeneous electronic liquid crystalline phases is over a decade old, but these systems still represent an unexplored frontier of condensed matter physics.…
On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic…
Electron elastic scattering off a spin-polarized Cr(...$3d^{5}4s^{1}$, $^{7}S$) atom is theoretically studied in the region of electron energies up to $15$ eV using both a one-electron "spin-polarized" Hartree-Fock and multielectron…
We study highly excited diskoid-like electronic states formed in the vicinity of charged and strongly polarizable diskotic nanostructures, such as circular graphene flakes. First, we study the nature of such extended states in a simple…
In modern two-dimensional (2D) materials, such as graphene-based systems and atomically-thin transition-metal dichalcogenides, the interplay of strong electronic correlations, tunable moir\'e superlattices, and nontrivial band topology has…
Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their…
The three dimensional (3D) Dirac semimetal, which has been predicted theoretically, is a new electronic state of matter. It can be viewed as 3D generalization of graphene, with a unique electronic structure in which conduction and valence…
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or…
Rechargeable batteries that incorporate shaped three-dimensional electrodes have been shown to have increased power and energy densities for a given footprint area when compared to a conventional geometry, i.e., a planar cathode and anode…
Two-dimensional (2D) materials combined with the presence of surface nearly-free electrons (NFE) have been considered quite interesting platforms to be exploited for the development of 2D electronic devices. Further incorporation of foreign…
A three-orbital itinerant-electron model involving d_{xz}, d_{yz} and d_{xy} Fe 3d orbitals is proposed for iron pnictides towards understanding the (\pi,0) ordered magnetism and magnetic excitations in these materials. It is shown that…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
A systematic electronic structure analysis was conducted for M(L)$_n$ molecular electrides and their corresponding alkalide units M(L)$_n$M' (M/M' = Na, K and L = Tren, Azacryptand, TriPip222 and $n$ = 1, 2). All complexes belong to the…