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Linearized Augmented-plane-wave Method
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation. This is often referred to as the all-electron full-potential linearized augmented-plane-wave method (FLAPW). It does not rely on the pseudopotential approximation and employs a systematically extendable basis set. These features make it one of the most precise implementations of DFT, applicable to all crystalline materials, regardless of their chemical composition. It can be used as a reference for evaluating other approaches. Introduction At the core of density functional theory the Hohenberg-Kohn theorems state that every observable of an interacting many-electron system is a functional of its ground-state charge density ... [...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, i.e. functions of another function. 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 model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Plane Wave Expansion
In physics, the plane-wave expansion expresses a plane wave as a linear combination of spherical waves: e^ = \sum_^\infty (2 \ell + 1) i^\ell j_\ell(k r) P_\ell(\hat \cdot \hat), where * is the imaginary unit, * is a wave vector of length , * is a position vector of length , * are spherical Bessel functions, * are Legendre polynomials, and * the hat denotes the unit vector. In the special case where is aligned with the ''z'' axis, e^ = \sum_^\infty (2 \ell + 1) i^\ell j_\ell(k r) P_\ell(\cos \theta), where is the spherical polar angle of . Expansion in spherical harmonics With the spherical-harmonic addition theorem the equation can be rewritten as e^ = 4 \pi \sum_^\infty \sum_^\ell i^\ell j_\ell(k r) Y_\ell^m(\hat) Y_\ell^(\hat), where * are the spherical harmonics and * the superscript denotes complex conjugation. Note that the complex conjugation can be interchanged between the two spherical harmonics due to symmetry. Applications The plane wave expansio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wannier Function
The Wannier functions are a complete set of orthogonal functions used in solid-state physics. They were introduced by Gregory Wannier in 1937. Wannier functions are the localized molecular orbitals of crystalline systems. The Wannier functions for different lattice sites in a crystal are orthogonal, allowing a convenient basis for the expansion of electron states in certain regimes. Wannier functions have found widespread use, for example, in the analysis of binding forces acting on electrons; the existence of exponentially localized Wannier functions in insulators was proved in 2006. Specifically, these functions are also used in the analysis of excitons and condensed Rydberg matter. Definition Although, like localized molecular orbitals, Wannier functions can be chosen in many different ways, the original, simplest, and most common definition in solid-state physics is as follows. Choose a single band in a perfect crystal, and denote its Bloch states by :\psi_(\mathbf) = e^u_ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Exciton
An exciton is a bound state of an electron and an electron hole which are attracted to each other by the electrostatic Coulomb force. It is an electrically neutral quasiparticle that exists in insulators, semiconductors and some liquids. The exciton is regarded as an elementary excitation of condensed matter that can transport energy without transporting net electric charge. An exciton can form when a material absorbs a photon of higher energy than its bandgap. This excites an electron from the valence band into the conduction band. In turn, this leaves behind a positively charged electron hole (an abstraction for the location from which an electron was moved). The electron in the conduction band is then less attracted to this localized hole due to the repulsive Coulomb forces from large numbers of electrons surrounding the hole and excited electron. These repulsive forces provide a stabilizing energy balance. Consequently, the exciton has slightly less energy than the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GW Approximation
The ''GW'' approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. The approximation is that the expansion of the self-energy ''Σ'' in terms of the single particle Green's function ''G'' and the screened Coulomb interaction ''W'' (in units of \hbar=1) : \Sigma = iGW - GWGWG + \cdots can be truncated after the first term: : \Sigma \approx iG W In other words, the self-energy is expanded in a formal Taylor series in powers of the screened interaction ''W'' and the lowest order term is kept in the expansion in GWA. Theory The above formulae are schematic in nature and show the overall idea of the approximation. More precisely, if we label an electron coordinate with its position, spin, and time and bundle all three into a composite index (the numbers 1, 2, etc.), we have : \Sigma(1,2) = iG(1,2)W(1^+,2) - \int d3 \int d4 \, G(1,3)G(3,4)G(4,2)W(1,4)W(3,2) + ... where the "+" superscript means the time index is shif ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hubbard Model
The Hubbard model is an approximate model used to describe the transition between conducting and insulating systems. It is particularly useful in solid-state physics. The model is named for John Hubbard. The Hubbard model states that each electron experiences competing forces: one pushes it to tunnel to neighboring atoms, while the other pushes it away from its neighbors. Its Hamiltonian thus has two terms: a kinetic term allowing for tunneling ("hopping") of particles between lattice sites and a potential term reflecting on-site interaction. The particles can either be fermions, as in Hubbard's original work, or bosons, in which case the model is referred to as the "Bose–Hubbard model". The Hubbard model is a useful approximation for particles in a periodic potential at sufficiently low temperatures, where all the particles may be assumed to be in the lowest Bloch band, and long-range interactions between the particles can be ignored. If interactions between particles at ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Poisson's Equation
Poisson's equation is an elliptic partial differential equation of broad utility in theoretical physics. For example, the solution to Poisson's equation is the potential field caused by a given electric charge or mass density distribution; with the potential field known, one can then calculate electrostatic or gravitational (force) field. It is a generalization of Laplace's equation, which is also frequently seen in physics. The equation is named after French mathematician and physicist Siméon Denis Poisson. Statement of the equation Poisson's equation is \Delta\varphi = f where \Delta is the Laplace operator, and f and \varphi are real or complex-valued functions on a manifold. Usually, f is given and \varphi is sought. When the manifold is Euclidean space, the Laplace operator is often denoted as and so Poisson's equation is frequently written as \nabla^2 \varphi = f. In three-dimensional Cartesian coordinates, it takes the form \left( \frac + \frac + \frac \right)\varphi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fermi Level
The Fermi level of a solid-state body is the thermodynamic work required to add one electron to the body. It is a thermodynamic quantity usually denoted by ''µ'' or ''E''F for brevity. The Fermi level does not include the work required to remove the electron from wherever it came from. A precise understanding of the Fermi level—how it relates to electronic band structure in determining electronic properties, how it relates to the voltage and flow of charge in an electronic circuit—is essential to an understanding of solid-state physics. In band structure theory, used in solid state physics to analyze the energy levels in a solid, the Fermi level can be considered to be a hypothetical energy level of an electron, such that at thermodynamic equilibrium this energy level would have a ''50% probability of being occupied at any given time''. The position of the Fermi level in relation to the band energy levels is a crucial factor in determining electrical properties. The Fermi le ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spin–orbit Interaction
In quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus. This phenomenon is detectable as a splitting of spectral lines, which can be thought of as a Zeeman effect product of two relativistic effects: the apparent magnetic field seen from the electron perspective and the magnetic moment of the electron associated with its intrinsic spin. A similar effect, due to the relationship between angular momentum and the strong nuclear force, occurs for protons and neutrons moving inside the nucleus, leading to a shift in their energy levels in the nucleus shell model. In the fi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Special Relativity
In physics, the special theory of relativity, or special relativity for short, is a scientific theory regarding the relationship between space and time. In Albert Einstein's original treatment, the theory is based on two postulates: # The laws of physics are invariant (that is, identical) in all inertial frames of reference (that is, frames of reference with no acceleration). # The speed of light in vacuum is the same for all observers, regardless of the motion of the light source or the observer. Origins and significance Special relativity was originally proposed by Albert Einstein in a paper published on 26 September 1905 titled "On the Electrodynamics of Moving Bodies".Albert Einstein (1905)''Zur Elektrodynamik bewegter Körper'', ''Annalen der Physik'' 17: 891; English translatioOn the Electrodynamics of Moving Bodiesby George Barker Jeffery and Wilfrid Perrett (1923); Another English translation On the Electrodynamics of Moving Bodies by Megh Nad Saha (1920). The incompa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
