Memory function formalism approach to electrical conductivity and optical response of dilute magnetic semiconductors

A combination of the memory function formalism and time-dependent density-functional theory is applied to transport in dilute magnetic semiconductors. The approach considers spin and charge disorder and electron-electron interaction on an equal footing. Within the weak disorder limit and using a simple parabolic approximation for the valence band we show that Coulomb and exchange scattering contributions to the resistivity in GaMnAs are of the same order of magnitude. The positional correlations of defects result in a significant increase of Coulomb scattering, while the suppression of localized spin fluctuations in the ferromagnetic phase contributes substantially to the experimentally observed drop of resistivity below T_c. A proper treatment of dynamical screening and collective excitations is essential for an accurate description of infrared absorption.Comment: Proceedings of the 13th Brazilian Workshop on Semiconductors Physic

Intersubband spin-orbit coupling and spin splitting in symmetric quantum wells

In semiconductors with inversion asymmetry, spin-orbit coupling gives rise to the well-known Dresselhaus and Rashba effects. If one considers quantum wells with two or more conduction subbands, an additional, intersubband-induced spin-orbit term appears whose strength is comparable to the Rashba coupling, and which remains finite for symmetric structures. We show that the conduction band spin splitting due to this intersubband spin-orbit coupling term is negligible for typical III-V quantum wells

Response properties of III-V dilute magnetic semiconductors: interplay of disorder, dynamical electron-electron interactions and band-structure effects

A theory of the electronic response in spin and charge disordered media is developed with the particular aim to describe III-V dilute magnetic semiconductors like GaMnAs. The theory combines a detailed k.p description of the valence band, in which the itinerant carriers are assumed to reside, with first-principles calculations of disorder contributions using an equation-of-motion approach for the current response function. A fully dynamic treatment of electron-electron interaction is achieved by means of time-dependent density functional theory. It is found that collective excitations within the valence band significantly increase the carrier relaxation rate by providing effective channels for momentum relaxation. This modification of the relaxation rate, however, only has a minor impact on the infrared optical conductivity in GaMnAs, which is mostly determined by the details of the valence band structure and found to be in agreement with experiment.Comment: 15 pages, 9 figure

A minimal model for excitons within time-dependent density-functional theory

The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the literature that TDDFT can produce bound as well as continuum excitons for specific systems, but there are still many unresolved basic questions concerning the role of dynamical exchange and correlation (xc). In particular, the role of the long spatial range and the frequency dependence of the xc kernel $f_{\rm xc}$ for excitonic binding are still not very well explored. We present a minimal model for excitons in TDDFT, consisting of two bands from a one-dimensional Kronig-Penney model and simple approximate xc kernels, which allows us to address these questions in a transparent manner. Depending on the system, it is found that adiabatic xc kernels can produce a single bound exciton, and sometimes two bound excitons, where the long spatial range of $f_{\rm xc}$ is not a necessary condition. It is shown how the Wannier model, featuring an effective electron-hole interaction, emerges from TDDFT. The collective, many-body nature of excitons is explicitly demonstrated.Comment: 12 pages, 11 figure

Enhanced carrier scattering rates in dilute magnetic semiconductors with correlated impurities

In III-V dilute magnetic semiconductors (DMSs) such as Ga$_{1-x}$Mn$_x$As, the impurity positions tend to be correlated, which can drastically affect the electronic transport properties of these materials. Within the memory function formalism we have derived a general expression for the current relaxation kernel in spin and charge disordered media and have calculated spin and charge scattering rates in the weak-disorder limit. Using a simple model for magnetic impurity clustering, we find a significant enhancement of the charge scattering. The enhancement is sensitive to cluster parameters and may be controllable through post-growth annealing.Comment: 4 pages, 3 figure

Transport and optical conductivity in dilute magnetic semiconductors

doi: 10.1088/0953-8984/21/8/084202 http://iopscience.iop.org/0953-8984/21/8/084202/pdf/0953-8984_21_8_084202.pdfA theory of transport in spin and charge disordered media is developed, with a particular emphasis on dilute magnetic semiconductors. The approach is based on the equation of motion for the current-current response function and considers both spin and charge disorder and electron-electron interaction on an equal footing. The formalism is applied to the specific case of Ga1−xMnxAs. Within the single parabolic band approximation it is shown that both spin (p-d exchange) and charge (Coulomb) scattering contributions to the resistivity are of the same order of magnitude and should be treated simultaneously. Positional correlations of charged impurities are shown to significantly increase the Coulomb scattering. In the magnetically ordered phase, the suppression of localized spin fluctuations leads to a sizable reduction of spin scattering, which may contribute to the experimentally observed drop in resistivity below the critical temperature. The developed model allows for a comprehensive treatment of electron-electron interaction, screening and correlation effects by means of time-dependent density-functional theory. It is shown that collective modes and a dynamical treatment of electron-electron interaction are essential for an accurate description of the infrared absorption spectrum.This work was supported by DOE grant no. DE-FG02-05ER46213

Semiclassical description of the kinematically complete experiments

Based on the semiclassical, impact parameter method a theoretical model is constructed to calculate totally differential cross sections for single ionization of helium by impact with fast C$^{6+}$ ions. Good agreement with the experiment is achieved in the scattering plane, while in the perpendicular plane a similar structure to that observed experimentally is obtained. The contribution of different partial waves to the cross section is also investigated.Comment: 9 pages, 6 figure

Semiclassical model for calculating fully differential ionization cross sections of the H2_2 molecule

Fully differential cross sections are calculated for the ionization of H$_2$ by fast charged projectiles using a semiclassical model developed previously for the ionization of atoms. The method is tested in case of 4 keV electron and 6 MeV proton projectiles. The obtained results show good agreement with the available experimental data. Interference effects due to the two-center character of the target are also observed and analyzed.Comment: 11 pages, 4 figure

Simulation tools for particle-based reaction-diffusion dynamics in continuous space

Particle-based reaction-diffusion algorithms facilitate the modeling of the diffusional motion of individual molecules and the reactions between them in cellular environments. A physically realistic model, depending on the system at hand and the questions asked, would require different levels of modeling detail such as particle diffusion, geometrical confinement, particle volume exclusion or particle-particle interaction potentials. Higher levels of detail usually correspond to increased number of parameters and higher computational cost. Certain systems however, require these investments to be modeled adequately. Here we present a review on the current field of particle-based reaction-diffusion software packages operating on continuous space. Four nested levels of modeling detail are identified that capture incrementing amount of detail. Their applicability to different biological questions is discussed, arching from straight diffusion simulations to sophisticated and expensive models that bridge towards coarse grained molecular dynamics

C60_{60} in intense femtosecond laser pulses: nonlinear dipole response and ionization

We study the interaction of strong femtosecond laser pulses with the C$_{60}$ molecule employing time-dependent density functional theory with the ionic background treated in a jellium approximation. The laser intensities considered are below the threshold of strong fragmentation but too high for perturbative treatments such as linear response. The nonlinear response of the model to excitations by short pulses of frequencies up to 45eV is presented and analyzed with the help of Kohn-Sham orbital resolved dipole spectra. In femtosecond laser pulses of 800nm wavelength ionization is found to occur multiphoton-like rather than via excitation of a ``giant'' resonance.Comment: 14 pages, including 1 table, 5 figure