Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userTheory of Electron-Phonon-Dislon Interacting System - Toward a Quantized Theory of Dislocations
186
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a dislon. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on the theoretical structure and computational power. We first provide a pedagogical introduction of the necessity and benefits taking the dislon approach, that why the dislon Hamiltonian takes its current form. Then we study the electron-dislocation and phonon-dislocation scattering problems, using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Comparing with the traditional dislocation scattering studies which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction and higher-order scattering events, but also allows proper consideration of dislocations long-range strain field and the dynamic aspects on equal footing. This means that instead of developing individual model for a specific dislocation scattering problem, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc., under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.
rate research
Read More
We develop a non-singular theory of three-dimensional dislocation loops in a particular version of Mindlins anisotropic gradient elasticity with up to six length scale parameters. The theory is systematically developed as a generalization of the classical anisotropic theory in the framework of linearized incompatible elasticity. The non-singular version of all key equations of anisotropic dislocation theory are derived as line integrals, including the Burgers displacement equation with isolated solid angle, the Peach-Koehler stress equation, the Mura-Willis equation for the elastic distortion, and the Peach-Koehler force. The expression for the interaction energy between two dislocation loops as a double line integral is obtained directly, without the use of a stress function. It is shown that all the elastic fields are non-singular, and that they converge to their classical counterparts a few characteristic lengths away from the dislocation core. In practice, the non-singular fields can be obtained from the classical ones by replacing the classical (singular) anisotropic Greens tensor with the non-singular anisotropic Greens tensor derived by cite{Lazar:2015ja}. The elastic solution is valid for arbitrary anisotropic media. In addition to the classical anisotropic elastic constants, the non-singular Greens tensor depends on a second order symmetric tensor of length scale parameters modeling a weak non-locality, whose structure depends on the specific class of crystal symmetry. The anisotropic Helmholtz operator defined by such tensor admits a Greens function which is used as the spreading function for the Burgers vector density. As a consequence, the Burgers vector density spreads differently in different crystal structures.
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode amplitudes $U={U_{mathbf{q}lambda}}$, is coupled to the nuclear Schrodinger equation of the exact factorization method. The phonon modes are defined from the harmonic expansion of the nuclear Schrodinger equation. A nonzero Berry curvature on nuclear configuration space affects the phonon modes, showing that the potential energy surface alone is generally not sufficient to define the phonons. An orbital-dependent functional approximation for the non-adiabatic exchange-correlation energy reproduces the leading-order nonadiabatic electron-phonon-induced band structure renormalization in the Frohlich model.
Type-I clathrate compounds have attracted a great deal of interest in connection with the search for efficient thermoelectric materials. These compounds constitute networked cages consisting of nano-scale tetrakaidecahedrons (14 hedrons) and dodecahedrons (12 hedrons), in which the group 1 or 2 elements in the periodic table are encaged as the so-called rattling guest atom. It is remarkable that, though these compounds have crystalline cubic-structure, they exhibit glass-like phonon thermal conductivity over the whole temperature range depending on the states of rattling guest atoms in the tetrakaidecahedron. In addition, these compounds show unusual glass-like specific heats and THz-frequency phonon dynamics, providing a remarkable broad peak almost identical to those observed in topologically disordered amorphous materials or structural glasses, the so-called Boson peak. An efficient thermoelectric effect is realized in compounds showing these glass-like characteristics. This decade, a number of experimental works dealing with type-I clathrate compounds have been published. These are diffraction experiments, thermal and spectroscopic experiments in addition to those based on heat and electronic transport. These form the raw materials for this article based on advances this decade. The subject of this article involves interesting phenomena from the viewpoint of not only physics but also from the view point of the practical problem of elaborating efficient thermoelectric materials. This review presents a survey of a wide range of experimental investigations of type-I clathrate compounds, together with a review of theoretical interpretations of the peculiar thermal and dynamic properties observed in these materials.
The effect of electron-phonon interactions on optical absorption spectra requires a special treatment in materials with strong electron-hole interactions. We conceptualize these effects as exciton-phonon coupling. Through phonon absorption and emission, the optically accessible excitons are scattered into dark finite-momentum exciton states. We derive a practical expression for the exciton-phonon self-energy that relates to the temperature dependence of the optical transitions and their broadening. This expression differs qualitatively from previous approximated expressions found in literature.
The out-of-equilibrium dynamics of electrons and phonons upon laser excitation are often described by the two-temperature model, which assumes that both subsystems are separately in thermal equilibrium. However, recent experiments show that this description is not sufficient to describe the out-of-equilibrium dynamics on ultrashort timescales. Here, we extend and apply a parameter-free microscopic out-of-equilibrium model to describe the ultrafast laser-induced system dynamics of archetypical metallic systems such as gold, aluminum, iron, nickel, and cobalt. We report strong deviations from the two-temperature model on the picosecond timescale for all the materials studied, even for those where the assumption of separate thermal equilibriums seemed less restrictive, like in gold. Furthermore, we demonstrate the importance of the phonon-mode dependent electron-phonon coupling for the relaxation process and reveal the significance of this channel in the lattice equilibration through an indirect coupling between phonons via the electronic system.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
