First-principles dynamics of electrons and phonons
نویسنده
چکیده
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-principles calculations to electronics, lighting, spectroscopy and renewable energy. PACS. PACS-72.10.-d Theory of electronic transport; scattering mechanisms – PACS-78.47.-p Spectroscopy of solid state dynamics – PACS-63.20.KPhonon interactions.
منابع مشابه
Electrons and Phonons in amorphous Si: Deformation Potentials and Solutions of the Time Dependent Schrödinger Equation
We employ first principles methods to explore the coupling between electrons and the lattice in amorphous silicon (a-Si). First we compute the adiabatic electronic response to phonon modes in a realistic model of a-Si. Then, we present a simulation of the electron dynamics of localized edge states in a-Si at room temperature by integrating the time dependent Schrödinger equation. We study the c...
متن کاملFirst-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides.
Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. Here, we report new ther...
متن کاملWeak dimers and soft phonons on the β-SiC(100) surface.
We study the β-SiC(100) [Formula: see text] reversible phase transition, using first-principles molecular dynamics simulations to search for the ground state atomic structure as well as to investigate the dynamics of this surface. We find that this surface consists of weakly bonded asymmetric Si dimers that exhibit a complex atomic motion, associated with a surface soft phonon. This soft phonon...
متن کاملThermal transport by phonons and electrons in aluminum, silver, and gold from first principles
Mode-dependent phonon and electron transport properties in Al, Ag, and Au are predicted using density functional theory and lattice dynamics calculations. The predicted thermal conductivities, electrical conductivities, electron-phonon coupling coefficients, and electron-phonon mass enhancement parameters are in agreement with experimental measurements. At a temperature of 100 K, the phonon con...
متن کاملDynamics of Electrons in Free Electron Laser with Square Core Waveguides
Due to sensitive and important applications of free-electron laser in industry and medicine, improvement of the power and efficiency of laser has always been emphasized. Therefore, understanding the created field and examining the properties of the field in waveguides with different shapes and studying the sustainability of electrons movement are particularly important. In this study, the beh...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2016