Related papers: Surface Reconstructions and Bonding via the Electr…
We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a first-principle pseudopotential framework. ELF is a ground-state…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and…
Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the…
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…
On semiconductor growth surfaces, surface reconstructions appear. Estimation of the reconstructed structures is essential for understanding and controlling growth phenomena. In this study, the stability of a mixture of two different surface…
The electronic structure of LaOFeAs, a parent compound of iron-arsenic superconductors, is studied by angleresolved photoemission spectroscopy. By examining its dependence on photon energy, polarization, sodium dosing and the counting of…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
Surface resonance states are electronic states localized near the surface while remaining hybridized with bulk bands. These states can strongly modify the electric-field response of semiconductors. Here, we demonstrate using scanning…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…