Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Current densityIn electromagnetism, current density is the amount of charge per unit time that flows through a unit area of a chosen cross section. The current density vector is defined as a vector whose magnitude is the electric current per cross-sectional area at a given point in space, its direction being that of the motion of the positive charges at this point. In SI base units, the electric current density is measured in amperes per square metre. Assume that A (SI unit: m2) is a small surface centred at a given point M and orthogonal to the motion of the charges at M.
Topological defectTopological defects or solitons are irregularities or disruptions that occur within continuous fields or ordered states of matter. These defects, which can take various forms such as points, lines, or surfaces, are characterized by their stability and the fact that they cannot be 'smoothed out' or removed through continuous transformations of the field or material. They play a significant role in various areas of physics, including condensed matter physics, cosmology, and quantum field theory, and can have profound effects on the properties and behavior of the systems in which they occur.
Topological quantum numberIn physics, a topological quantum number (also called topological charge) is any quantity, in a physical theory, that takes on only one of a discrete set of values, due to topological considerations. Most commonly, topological quantum numbers are topological invariants associated with topological defects or soliton-type solutions of some set of differential equations modeling a physical system, as the solitons themselves owe their stability to topological considerations.
Crystal structureIn crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.
Surface tensionSurface tension is the tendency of liquid surfaces at rest to shrink into the minimum surface area possible. Surface tension is what allows objects with a higher density than water such as razor blades and insects (e.g. water striders) to float on a water surface without becoming even partly submerged. At liquid–air interfaces, surface tension results from the greater attraction of liquid molecules to each other (due to cohesion) than to the molecules in the air (due to adhesion). There are two primary mechanisms in play.
Singular point of a curveIn geometry, a singular point on a curve is one where the curve is not given by a smooth embedding of a parameter. The precise definition of a singular point depends on the type of curve being studied. Algebraic curves in the plane may be defined as the set of points (x, y) satisfying an equation of the form where f is a polynomial function f: \R^2 \to \R. If f is expanded as If the origin (0, 0) is on the curve then a_0 = 0. If b_1 ≠ 0 then the implicit function theorem guarantees there is a smooth function h so that the curve has the form y = h(x) near the origin.
SiliceneSilicene is a two-dimensional allotrope of silicon, with a hexagonal honeycomb structure similar to that of graphene. Contrary to graphene, silicene is not flat, but has a periodically buckled topology; the coupling between layers in silicene is much stronger than in multilayered graphene; and the oxidized form of silicene, 2D silica, has a very different chemical structure from graphene oxide. Although theorists had speculated about the existence and possible properties of free-standing silicene, researchers first observed silicon structures that were suggestive of silicene in 2010.
Potential energy surfaceA potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.
GrapheneGraphene (ˈgræfiːn) is an allotrope of carbon consisting of a single layer of atoms arranged in a hexagonal lattice nanostructure. The name is derived from "graphite" and the suffix -ene, reflecting the fact that the graphite allotrope of carbon contains numerous double bonds. Each atom in a graphene sheet is connected to its three nearest neighbors by σ-bonds and a delocalised π-bond, which contributes to a valence band that extends over the whole sheet.
