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FDMNES
The FDMNES program calculates the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material. It gives the absorption cross sections of photons around the ionization edge, that is in the energy range of XANES. The calculation is performed with all conditions of rectilinear or circular polarization. In the same way, it calculates the structure factors and intensities of anomalous or resonant diffraction spectra (DAFS or RXS). The code uses two techniques of monoelectronic calculations. The first one is based on the Finite Difference Method ( FDM) to solve the Schrödinger equation. In that way the shape of the potential is free and in particular avoid the muffin-tin approximation. The second one uses the Green formalism (multiple scattering) on a muffin- tin potential. This approach can be less precise but is faster. FDMNES is used as external program to calculate basic spectra for XANES fitting using FitIt. It can also be used to calculat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
XANES
X-ray absorption near edge structure (XANES), also known as near edge X-ray absorption fine structure (NEXAFS), is a type of absorption spectroscopy that indicates the features in the X-ray absorption spectra ( XAS) of condensed matter due to the photoabsorption cross section for electronic transitions from an atomic core level to final states in the energy region of 50–100 eV above the selected atomic core level ionization energy, where the wavelength of the photoelectron is larger than the interatomic distance between the absorbing atom and its first neighbour atoms. Terminology Both XANES and NEXAFS are acceptable terms for the same technique. XANES name was invented in 1980 by Antonio Bianconi to indicate strong absorption peaks in X-ray absorption spectra in condensed matter due to multiple scattering resonances above the ionization energy. The name NEXAFS was introduced in 1983 by Jo Stohr and is synonymous with XANES, but is generally used when applied to surface and molec ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
FitIt
FitIt is graphical software to fit X-ray absorption near edge structure (XANES). It can be used to determine the values of local atomic structure parameters on the basis of minimization between theoretical and experimental spectra. It is the program for the fitting and therefore it always uses external programs, for example FEFF8 or FDMNES, for fixed geometry calculations of XANES. In order to minimize the number of such calculations, which can be very time-consuming, multidimensional interpolation algorithm is implemented into the FitIt. Such approach has allowed also to develop visual control of the fitting procedure and it is possible to vary structural parameters by sliders and immediately see the theoretical spectrum corresponding to these structural parameters.C. Battocchio, F. D’Acapito, G. Smolentsev, A.V. Soldatov, I. Fratoddi, G. Contini, I. Davoli, G. Polzonetti and S. Mobilio, ''XAS study of a Pt-containing rod-like organometallic polymer''Chem. Phys. 325, 422 (2006)/ref ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spectroscopy
Spectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter waves and acoustic waves can also be considered forms of radiative energy, and recently gravitational waves have been associated with a spectral signature in the context of the Laser Interferometer Gravitational-Wave Observatory (LIGO) In simpler terms, spectroscopy is the precise study of color as generalized from visible light to all bands of the electromagnetic spectrum. Historically, spectroscopy originated as the study of the wavelength dependence of the absorption by gas phase matter of visible light dispersed by a prism. Spectroscopy, primarily in the electromagnetic spectrum, is a fundamental exploratory tool in the fields of astronomy, chemistry, materials science, and physics, allowing the composition, physical structure an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
X-ray
An X-ray, or, much less commonly, X-radiation, is a penetrating form of high-energy electromagnetic radiation. Most X-rays have a wavelength ranging from 10 picometers to 10 nanometers, corresponding to frequencies in the range 30 petahertz to 30 exahertz ( to ) and energies in the range 145 eV to 124 keV. X-ray wavelengths are shorter than those of UV rays and typically longer than those of gamma rays. In many languages, X-radiation is referred to as Röntgen radiation, after the German scientist Wilhelm Conrad Röntgen, who discovered it on November 8, 1895. He named it ''X-radiation'' to signify an unknown type of radiation.Novelline, Robert (1997). ''Squire's Fundamentals of Radiology''. Harvard University Press. 5th edition. . Spellings of ''X-ray(s)'' in English include the variants ''x-ray(s)'', ''xray(s)'', and ''X ray(s)''. The most familiar use of X-rays is checking for fractures (broken bones), but X-rays are also used in other ways. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Photon
A photon () is an elementary particle that is a quantum of the electromagnetic field, including electromagnetic radiation such as light and radio waves, and the force carrier for the electromagnetic force. Photons are massless, so they always move at the speed of light in vacuum, (or about ). The photon belongs to the class of bosons. As with other elementary particles, photons are best explained by quantum mechanics and exhibit wave–particle duality, their behavior featuring properties of both waves and particles. The modern photon concept originated during the first two decades of the 20th century with the work of Albert Einstein, who built upon the research of Max Planck. While trying to explain how matter and electromagnetic radiation could be in thermal equilibrium with one another, Planck proposed that the energy stored within a material object should be regarded as composed of an integer number of discrete, equal-sized parts. To explain the photoelectr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Circular Polarization
In electrodynamics, circular polarization of an electromagnetic wave is a polarization state in which, at each point, the electromagnetic field of the wave has a constant magnitude and is rotating at a constant rate in a plane perpendicular to the direction of the wave. In electrodynamics, the strength and direction of an electric field is defined by its electric field vector. In the case of a circularly polarized wave, as seen in the accompanying animation, the tip of the electric field vector, at a given point in space, relates to the phase of the light as it travels through time and space. At any instant of time, the electric field vector of the wave indicates a point on a helix oriented along the direction of propagation. A circularly polarized wave can rotate in one of two possible senses: clockwise or ''right-handed circular polarization (RHCP)'' in which the electric field vector rotates in a right-hand sense with respect to the direction of propagation, and counter-cl ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Finite Difference Method
In numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points. Finite difference methods convert ordinary differential equations (ODE) or partial differential equations (PDE), which may be nonlinear, into a system of linear equations that can be solved by matrix algebra techniques. Modern computers can perform these linear algebra computations efficiently which, along with their relative ease of implementation, has led to the widespread use of FDM in modern numerical analysis. Today, FDM are one of the most common approaches to the numerical solution of PDE, along with finite element meth ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Schrödinger Equation
The Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. It is a key result in quantum mechanics, and its discovery was a significant landmark in the development of the subject. The equation is named after Erwin Schrödinger, who postulated the equation in 1925, and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics. Given a set of known initial conditions, Newton's second law makes a mathematical prediction as to what path a given physical system will take over time. The Schrödinger equation gives the evolution over time of a wave function, the quantum-mechanical characterization of an isolated physical system. The equation can be derived from the fact that the time-evolution operator must be unitary, and must therefore be generated ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Muffin-tin Approximation
The muffin-tin approximation is a shape approximation of the potential well in a crystal lattice. It is most commonly employed in quantum mechanical simulations of the electronic band structure in solids. The approximation was proposed by John C. Slater. Augmented plane wave method (APW) is a method which uses muffin-tin approximation. It is a method to approximate the energy states of an electron in a crystal lattice. The basic approximation lies in the potential in which the potential is assumed to be spherically symmetric in the muffin-tin region and constant in the interstitial region. Wave functions (the augmented plane waves) are constructed by matching solutions of the Schrödinger equation within each sphere with plane-wave solutions in the interstitial region, and linear combinations of these wave functions are then determined by the variational method. Many modern electronic structure methods employ the approximation. Among them APW method, the linear muffin-tin orbit ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Multiple Scattering Theory
Multiple scattering theory (MST) is the mathematical formalism that is used to describe the propagation of a wave through a collection of scatterers. Examples are acoustical waves traveling through porous media, light scattering from water droplets in a cloud, or x-rays scattering from a crystal. A more recent application is to the propagation of quantum matter waves like electrons or neutrons through a solid. As pointed out by Jan Korringa, the origin of this theory can be traced back to an 1892 paper by Lord Rayleigh. An important mathematical formulation of the theory was made by Paul Peter Ewald. Korringa and Ewald acknowledged the influence on their work of the 1903 doctoral dissertation of Nikolai Kasterin, portions of which were published in German in the Proceedings of the Royal Academy of Sciences in Amsterdam under the sponsorship of Heike Kamerlingh Onnes. The MST formalism is widely used for electronic structure calculations as well as diffraction theory, and i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
X-ray Raman Scattering
X-ray Raman scattering (XRS) is non-resonant inelastic scattering of X-rays from core electrons. It is analogous to vibrational Raman scattering, which is a widely used tool in optical spectroscopy, with the difference being that the wavelengths of the exciting photons fall in the X-ray regime and the corresponding excitations are from deep core electrons. XRS is an element-specific spectroscopic tool for studying the electronic structure of matter. In particular, it probes the excited-state density of states (DOS) of an atomic species in a sample. Description XRS is an inelastic X-ray scattering process, in which a high-energy X-ray photon gives energy to a core electron, exciting it to an unoccupied state. The process is in principle analogous to X-ray absorption (XAS), but the ''energy transfer'' plays the role of the X-ray photon ''energy absorbed'' in X-ray absorption, exactly as in Raman scattering in optics vibrational low-energy excitations can be observed by studying ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physics Software
Physics is the natural science that studies matter, its fundamental constituents, its motion and behavior through space and time, and the related entities of energy and force. "Physical science is that department of knowledge which relates to the order of nature, or, in other words, to the regular succession of events." Physics is one of the most fundamental scientific disciplines, with its main goal being to understand how the universe behaves. "Physics is one of the most fundamental of the sciences. Scientists of all disciplines use the ideas of physics, including chemists who study the structure of molecules, paleontologists who try to reconstruct how dinosaurs walked, and climatologists who study how human activities affect the atmosphere and oceans. Physics is also the foundation of all engineering and technology. No engineer could design a flat-screen TV, an interplanetary spacecraft, or even a better mousetrap without first understanding the basic laws of physics. ( ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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