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Korringa–Kohn–Rostoker Method
The Korringa–Kohn–Rostoker (KKR) method is used to calculate the electronic band structure of periodic solids. In the derivation of the method using multiple scattering theory by Jan Korringa and the derivation based on the Kohn and Rostoker variational method, the muffin-tin approximation was used. Later calculations are done with full potentials having no shape restrictions. Introduction All solids in their ideal state are single crystals with the atoms arranged on a periodic lattice. In condensed matter physics, the properties of such solids are explained on the basis of their electronic structure. This requires the solution of a complicated many-electron problem, but the density functional theory of Walter Kohn makes it possible to reduce it to the solution of a Schroedinger equation with a one-electron periodic potential. The problem is further simplified with the use of group theory and in particular Bloch's theorem, which leads to the result that the energy eige ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Band Structure
In 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 theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.). Why bands and band gaps occur The formation of electronic bands and band gaps can be illustrated with two complementary models for electrons in solids. The first one is the nearly free electron model, in which the electrons are assumed to move almost freely within the material. In this model, the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Group Theory
In abstract algebra, group theory studies the algebraic structures known as group (mathematics), groups. The concept of a group is central to abstract algebra: other well-known algebraic structures, such as ring (mathematics), rings, field (mathematics), fields, and vector spaces, can all be seen as groups endowed with additional operation (mathematics), operations and axioms. Groups recur throughout mathematics, and the methods of group theory have influenced many parts of algebra. Linear algebraic groups and Lie groups are two branches of group theory that have experienced advances and have become subject areas in their own right. Various physical systems, such as crystals and the hydrogen atom, and Standard Model, three of the four known fundamental forces in the universe, may be modelled by symmetry groups. Thus group theory and the closely related representation theory have many important applications in physics, chemistry, and materials science. Group theory is also cen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coherent Potential Approximation
The coherent potential approximation (CPA) is a method, in theoretical physics, of finding the averaged Green's function of an inhomogeneous (or disordered) system. The Green's function obtained via the CPA then describes an effective medium whose scattering properties represent the averaged scattering properties of the disordered system being approximated. It is often described as the 'best' single-site theory for obtaining the averaged Green's function. It is perhaps most famous for its use in describing the physical properties of alloys and disordered magnetic systems, although it is also a useful concept in understanding how sound waves scatter in a material which displays spatial inhomogeneity. The coherent potential approximation was first described by Paul Soven, and its application in the context of calculations of the electronic structure of materials was pioneered by Balász Győrffy. Electronic Structure (KKR-CPA) In the context of calculations of the electronic struc ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Green's Function
In mathematics, a Green's function (or Green function) is the impulse response of an inhomogeneous linear differential operator defined on a domain with specified initial conditions or boundary conditions. This means that if L is a linear differential operator, then * the Green's function G is the solution of the equation where \delta is Dirac's delta function; * the solution of the initial-value problem L y = f is the convolution Through the superposition principle, given a linear ordinary differential equation (ODE), one can first solve for each , and realizing that, since the source is a sum of delta functions, the solution is a sum of Green's functions as well, by linearity of . Green's functions are named after the British mathematician George Green, who first developed the concept in the 1820s. In the modern study of linear partial differential equations, Green's functions are studied largely from the point of view of fundamental solutions instead. Under many ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Band Structure
In 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 theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.). Why bands and band gaps occur The formation of electronic bands and band gaps can be illustrated with two complementary models for electrons in solids. The first one is the nearly free electron model, in which the electrons are assumed to move almost freely within the material. In this model, the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron Density
Electron 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 \rho(\textbf r) or n(\textbf r). The density is determined, through definition, by the normalised N-electron wavefunction which itself depends upon 4N variables (3N spatial and N Spin (physics), spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to quantum mechanics, due to the uncertainty principle on an atomic scale the exact location of an electron cannot be predicted, only the probability of its being at a given position; therefore electrons in atoms and molecules act as if they are "smeared out" in space. For one-electron systems, the electron density at any point is proportional to the square ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Paul Peter Ewald
Paul Peter Ewald, FRS (January23, 1888August22, 1985) was a German crystallographer and physicist, a pioneer of X-ray diffraction methods. Education Ewald received his early education in the classics at the Gymnasium in Berlin and Potsdam, where he learned to speak Greek, French, and English, in addition to his native German.Ewald – Memorial Ewald began his higher education in , , and at [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GitHub
GitHub () is a Proprietary software, proprietary developer platform that allows developers to create, store, manage, and share their code. It uses Git to provide distributed version control and GitHub itself provides access control, bug tracking system, bug tracking, software feature requests, task management, continuous integration, and wikis for every project. Headquartered in California, GitHub, Inc. has been a subsidiary of Microsoft since 2018. It is commonly used to host open source software development projects. GitHub reported having over 100 million developers and more than 420 million Repository (version control), repositories, including at least 28 million public repositories. It is the world's largest source code host Over five billion developer contributions were made to more than 500 million open source projects in 2024. About Founding The development of the GitHub platform began on October 19, 2005. The site was launched in April 2008 by Tom ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Band Theory
In 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 theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.). Why bands and band gaps occur The formation of electronic bands and band gaps can be illustrated with two complementary models for electrons in solids. The first one is the nearly free electron model, in which the electrons are assumed to move almost freely within the material. In this model, the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bloch Wave
In condensed matter physics, Bloch's theorem states that solutions to the Schrödinger equation in a periodic potential can be expressed as plane waves modulated by periodic functions. The theorem is named after the Swiss physicist Felix Bloch, who discovered the theorem in 1929. Mathematically, they are written where \mathbf is position, \psi is the wave function, u is a periodic function with the same periodicity as the crystal, the wave vector \mathbf is the crystal momentum vector, e is Euler's number, and i is the imaginary unit. Functions of this form are known as Bloch functions or Bloch states, and serve as a suitable basis for the wave functions or states of electrons in crystalline solids. The description of electrons in terms of Bloch functions, termed Bloch electrons (or less often ''Bloch Waves''), underlies the concept of electronic band structures. These eigenstates are written with subscripts as \psi_, where n is a discrete index, called the band index, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density 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 - that is, functions that accept a function as input and output a single real number. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Solid
Solid is a state of matter where molecules are closely packed and can not slide past each other. Solids resist compression, expansion, or external forces that would alter its shape, with the degree to which they are resisted dependent upon the specific material under consideration. Solids also always possess the least amount of kinetic energy per atom/molecule relative to other phases or, equivalently stated, solids are formed when matter in the liquid / gas phase is cooled below a certain temperature. This temperature is called the melting point of that substance and is an intrinsic property, i.e. independent of how much of the matter there is. All matter in solids can be arranged on a microscopic scale under certain conditions. Solids are characterized by structural rigidity and resistance to applied external forces and pressure. Unlike liquids, solids do not flow to take on the shape of their container, nor do they expand to fill the entire available volume like a gas. Much ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
