Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Crystallographic defectA crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.
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.
Schottky defectA Schottky defect is an excitation of the site occupations in a crystal lattice leading to point defects named after Walter H. Schottky. In ionic crystals, this defect forms when oppositely charged ions leave their lattice sites and become incorporated for instance at the surface, creating oppositely charged vacancies. These vacancies are formed in stoichiometric units, to maintain an overall neutral charge in the ionic solid. Schottky defects consist of unoccupied anion and cation sites in a stoichiometric ratio.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Interstitial defectIn materials science, an interstitial defect is a type of point crystallographic defect where an atom of the same or of a different type, occupies an interstitial site in the crystal structure. When the atom is of the same type as those already present they are known as a self-interstitial defect. Alternatively, small atoms in some crystals may occupy interstitial sites, such as hydrogen in palladium.
Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
Band gapIn solid-state physics and solid-state chemistry, a band gap, also called a bandgap or energy gap, is an energy range in a solid where no electronic states exist. In graphs of the electronic band structure of solids, the band gap refers to the energy difference (often expressed in electronvolts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. It is the energy required to promote an electron from the valence band to the conduction band.
Frenkel defectIn crystallography, a Frenkel defect is a type of point defect in crystalline solids, named after its discoverer Yakov Frenkel. The defect forms when an atom or smaller ion (usually cation) leaves its place in the lattice, creating a vacancy and becomes an interstitial by lodging in a nearby location. In elemental systems, they are primarily generated during particle irradiation, as their formation enthalpy is typically much higher than for other point defects, such as vacancies, and thus their equilibrium concentration according to the Boltzmann distribution is below the detection limit.
Nuclear binding energyNuclear binding energy in experimental physics is the minimum energy that is required to disassemble the nucleus of an atom into its constituent protons and neutrons, known collectively as nucleons. The binding energy for stable nuclei is always a positive number, as the nucleus must gain energy for the nucleons to move apart from each other. Nucleons are attracted to each other by the strong nuclear force. In theoretical nuclear physics, the nuclear binding energy is considered a negative number.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Doping (semiconductor)In semiconductor production, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical, optical and structural properties. The doped material is referred to as an extrinsic semiconductor. Small numbers of dopant atoms can change the ability of a semiconductor to conduct electricity. When on the order of one dopant atom is added per 100 million atoms, the doping is said to be low or light.
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.
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
Energy levelA quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.
Band bendingIn solid-state physics, band bending refers to the process in which the electronic band structure in a material curves up or down near a junction or interface. It does not involve any physical (spatial) bending. When the electrochemical potential of the free charge carriers around an interface of a semiconductor is dissimilar, charge carriers are transferred between the two materials until an equilibrium state is reached whereby the potential difference vanishes.
Valence and conduction bandsIn solid-state physics, the valence band and conduction band are the bands closest to the Fermi level, and thus determine the electrical conductivity of the solid. In nonmetals, the valence band is the highest range of electron energies in which electrons are normally present at absolute zero temperature, while the conduction band is the lowest range of vacant electronic states. On a graph of the electronic band structure of a semiconducting material, the valence band is located below the Fermi level, while the conduction band is located above it.
Direct and indirect band gapsIn semiconductor physics, the band gap of a semiconductor can be of two basic types, a direct band gap or an indirect band gap. The minimal-energy state in the conduction band and the maximal-energy state in the valence band are each characterized by a certain crystal momentum (k-vector) in the Brillouin zone. If the k-vectors are different, the material has an "indirect gap". The band gap is called "direct" if the crystal momentum of electrons and holes is the same in both the conduction band and the valence band; an electron can directly emit a photon.
Nuclear structureUnderstanding the structure of the atomic nucleus is one of the central challenges in nuclear physics. Semi-empirical mass formula The liquid drop model is one of the first models of nuclear structure, proposed by Carl Friedrich von Weizsäcker in 1935. It describes the nucleus as a semiclassical fluid made up of neutrons and protons, with an internal repulsive electrostatic force proportional to the number of protons. The quantum mechanical nature of these particles appears via the Pauli exclusion principle, which states that no two nucleons of the same kind can be at the same state.
Binding energyIn physics and chemistry, binding energy is the smallest amount of energy required to remove a particle from a system of particles or to disassemble a system of particles into individual parts. In the former meaning the term is predominantly used in condensed matter physics, atomic physics, and chemistry, whereas in nuclear physics the term separation energy is used. A bound system is typically at a lower energy level than its unbound constituents.
