Related papers: Metavalent bonding in crystalline solids: how does…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
Semiconducting transition metal dichalcogenides (STMDC) are two-dimensional (2D) crystals characterized by electron volt size band gaps, spin-orbit coupling (SOC), and d-orbital character of its valence and conduction bands. We show that…
The implementation of hyperbolic metamaterials as component in optical waveguides, semiconductor light emitters and solar cells has been limited by the inherent loss in the metallic layers. The features of a hyperbolic metamaterial arise by…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
Multi-component chalcogenides, such as quasi-binary GeTe-Sb$_{2}$Te$_{3}$ alloys, are widely used in optical data storage media in the form of rewritable optical discs. Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) in particular has proven to be one of…
This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
Liquids with quasi - chemical bonding between molecules are described in terms of vertex model. It is shown that this bonding results in liquid - liquid phase transition, which occurs between phases with different mean density of…
Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
The current contribution suggests the application of the effectively-unpaired-electron concept to describe stretching and breaking of chemical bonds quantitatively.
Chalcogenide phase-change materials (PCMs) are regarded as the leading candidate for storage-class non-volatile memory and neuro-inspired computing. Recently, using the $TiTe_2$/$Sb_2Te_3$ material combination, a new framework -…
By coupling controllable quantum systems into larger structures we introduce the concept of a quantum metamaterial. Conventional meta-materials represent one of the most important frontiers in optical design, with applications in diverse…
The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
The metal-metal bond in metal-rich chalcogenide is known to exhibit various structures and dominate interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…
The basic magnetic and electronic properties of most binary compounds have been well known for decades. Therefore the recent announcement of superconductivity at 39 K in the simple binary ceramic compound MgB2 is surprising. This compound,…