Electron Dynamics In Solids Research Articles

Electron Dynamics in Solids

Following Ashcroft and Mermin, the conduction electrons (“electrons” or “holes”) are assumed to move as wave packets. Dirac’s theorem states that the quantum wave packets representing massive particles always move, following the classical mechanical laws of motion. It is shown here that the conduction electron in an orthorhombic crystal moves classical mechanically if the primitive rectangular-box unit cell is chosen as the wave packet, the condition requiring that the particle density is constant within the cell. All crystal systems except the triclinic system have k-vectors and energy bands. Materials are conducting if the Fermi energy falls on the energy bands. Energy bands and gaps are calculated by using the Kronig-Penny model and its 3D extension. The metal-insulator transition in VO2 is a transition between conductors having three-dimensional and one-dimensional k-vectors.

On the metal–insulator transition in vanadium dioxide

The conductivity σ of vanadium dioxide (VO2) drops at a metal–insulator transition by four orders of magnitude due to the structural change between tetragonal and monoclinic crystals. In order to elucidate this conductivity drop, we introduce the semiclassical equation of motion to describe the dynamics of the conduction electron (wave packet), where the existence of a k-vector k is prerequisite for the conduction. We showed that the periodicity using the non-orthogonal bases does not legitimize the electron dynamics in solids. The theory suggests that the decrease in the dimensionality of the k-vectors due to the structural change is the cause of the conductivity drop.

Electron localization following attosecond molecular photoionization

For the past several decades, we have been able to directly probe the motion of atoms that is associated with chemical transformations and which occurs on the femtosecond (10(-15)-s) timescale. However, studying the inner workings of atoms and molecules on the electronic timescale has become possible only with the recent development of isolated attosecond (10(-18)-s) laser pulses. Such pulses have been used to investigate atomic photoexcitation and photoionization and electron dynamics in solids, and in molecules could help explore the prompt charge redistribution and localization that accompany photoexcitation processes. In recent work, the dissociative ionization of H(2) and D(2) was monitored on femtosecond timescales and controlled using few-cycle near-infrared laser pulses. Here we report a molecular attosecond pump-probe experiment based on that work: H(2) and D(2) are dissociatively ionized by a sequence comprising an isolated attosecond ultraviolet pulse and an intense few-cycle infrared pulse, and a localization of the electronic charge distribution within the molecule is measured that depends-with attosecond time resolution-on the delay between the pump and probe pulses. The localization occurs by means of two mechanisms, where the infrared laser influences the photoionization or the dissociation of the molecular ion. In the first case, charge localization arises from quantum mechanical interference involving autoionizing states and the laser-altered wavefunction of the departing electron. In the second case, charge localization arises owing to laser-driven population transfer between different electronic states of the molecular ion. These results establish attosecond pump-probe strategies as a powerful tool for investigating the complex molecular dynamics that result from the coupling between electronic and nuclear motions beyond the usual Born-Oppenheimer approximation.

Angle-Resolved Photoemission Spectra of Graphene from First-Principles Calculations

Angle-resolved photoemission spectroscopy (ARPES) is a powerful experimental technique for directly probing electron dynamics in solids. The energy versus momentum dispersion relations and the associated spectral broadenings measured by ARPES provide a wealth of information on quantum many-body interaction effects. In particular, ARPES allows studies of the Coulomb interaction among electrons (electron-electron interactions) and the interaction between electrons and lattice vibrations (electron-phonon interactions). Here, we report ab initio simulations of the ARPES spectra of graphene including both electron-electron and electron-phonon interactions on the same footing. Our calculations reproduce some of the key experimental observations related to many-body effects, including the indication of a mismatch between the upper and lower halves of the Dirac cone.

Quasi-Relativism, the Narrow-Gap Property, and Forced Electron Dynamics in Solids

Narrow-gap semiconductors, used in quantum network engineering, are characterized by small effective electron masses on the Fermi level and hence by high electron mobility in the lattice. We construct an explicitly solvable model that clarifies one possible mechanism for small effective masses to appear. Another mathematical model constructed here describes a possible mechanism for using a traveling wave to control an alternating quantum current in a one-dimensional lattice.

Direct construction of path integrals in the lattice-space multiband dynamics of electrons in a solid.

It is suggested that complex problems in ultrasubmicrometer electronics research may greatly benefit from use of the path-integral technique. The use of the Weyl-Wigner formalism of the quantum dynamics of electrons in solids provides a rigorous and straightforward derivation of the path integral in solid-state physics, both from the single-particle and from the many-body field-theoretical description of electron dynamics, without the need to postulate a priori the isomorphism between quantum operators and c-numbers of the base field. A rigorous construction of the path integral in many-body solid-state band theory necessitates a two-stage Weyl correspondence between quantum operators and c-numbers of the base field, namely, the Weyl correspondence of the base field of ''lattice-space'' particle-dynamical variables and that of the continuum many-body field-dynamical variables.

Unit-cell scheme in solids

A unit-cell scheme for periodic systems is developed on the basis of the $\mathrm{kq}$ representation. In this scheme the wave function can be normalized so that it leads to a $k$-dependent probability density in a unit cell of the Bravais lattice. The quantum mechanics in the space of this unit cell is developed for periodic systems. An entirely elementary der vation is given of a variety of formulas in the dynamics of electrons in solids. The unit-cell scheme is also shown to be suitable for developing a perturbation theory in solids. The latter is, in particular, applied to the tight-binding band-structure calculation.

Dynamics of Electrons in Solids in External Fields. II

Dynamics of Electrons in Solids in External Fields. II

Dynamics of Electrons in Solids in External Fields

A quantum-mechanical representation is defined by means of finite translations in direct and reciprocal space. The eigenfunctions of the finite translations are found and their connection with Bloch functions and Wannier functions is established. The new representation is used for describing the motion of a Bloch electron in a magnetic and in an electric field. For the first problem, well-known results are reproduced in an extremely simple and natural way. It is also shown that the representation introduced in this paper gives a straightforward way to compare classical and quantum dynamics for a Bloch electron in external magnetic and electric fields.