Ultrathin Fe film on Cu(0 0 1): Exchange splitting of image states from first principles

The theoretical investigation of the image states in front of an ultrathin iron film grown on copper has been performed by means of the embedding method and a recently developed procedure for the inclusion of the image potential tail in a first principle calculation. From the electronic response to an applied electric field, the image plane position has been evaluated. This also allows one to obtain useful information about the spin dependent screening properties of the system. Exchange splitting, effective mass, and lifetime of such surface states result in good agreement with recently performed two-photon photoemission experiments [see A.B. Schmidt, M. Pickel, M. Wiemhöfer, M. Donath, M. Weinelt, Phys. Rev. Lett. 95 (2005) 107402].     

Nondispersive two-electron wave packets in driven helium

We provide a detailed quantum treatment of the spectral characteristics and of the dynamics of nondispersive two-electron wave packets along the periodically driven, collinear frozen planet configuration of helium. These highly correlated, long-lived wave packets arise as a quantum manifestation of regular islands in a mixed classical phase space, which are induced by nonlinear resonances between the external driving and the unperturbed dynamics of the frozen-planet configuration. Particular emphasis is given to the dependence of the ionization rates of the wave packet states on the driving field parameters and on the quantum mechanical phase space resolution, preceded by a comparison of 1D and 3D life times of the unperturbed frozen planet. Furthermore, we study the effect of a superimposed static electric field component, which, on the grounds of classical considerations, is expected to stabilize the real 3D dynamics against large (and possibly ionizing) deviations from collinearity. Received 7 November 2002 / Received in final form 2 December 2002 Published online 28 January 2003     

Thermal conductance for single wall carbon nanotubes

We report a theoretical analysis of the phonon thermal conductance, κ(T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100 K, κ(T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length is slightly varied, κ(T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior of κ(T). Received 12 June 2001     

Series solution to the laser-ion interaction in a Raman-type configuration

The Raman interaction of a ultracold ion trapped with two travelling wave lasers is studied analytically with series solutions, in the absence of the rotating wave approximation (RWA) and without restrictions of both the Lamb-Dicke limit and the weak excitation regime. The comparison is made between our solutions and those obtained under the RWA in order to demonstrate the validity region of the RWA. As a practical example, the preparation of Schr?dinger-cat states is proposed beyond the weak excitation regime, using our calculations. Received 12 March 2001 and Received in final form 16 October 2001     

First-principle studies on the electronic structure of Fe3O4(110) surface

The first-principle was employed to study the six possible models for the Fe₃O₄(110) surface, namely the AB-terminated surface (AB model), the AB-terminated with Fe_A vacancy (AB-Fe_A vac model), the AB-terminated with Fe_B vacancy (AB-Fe_B vac model), the B-terminated surface (B model), the B-terminated surface with Fe_B vacancy (B-Fe_B vac model) and the B-terminated surface with O vacancy (B-O vac model). The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other types of surface models. The half-metallic property remain in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-Fe_A vac, AB-Fe_B vac, B and the B-Fe_B vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.      

Evidence for the short-period oscillations in spin-resolved photoemission of thin Cr(110) films

The spin-resolved electronic structure of thin Cr overlayers on top of the Fe(110) surface was investigated by means of spin- and angle-resolved photoelectron spectroscopy. The initial fast drop of photoelectron spin-polarization at the Fermi level, followed by weak oscillatory behavior with the period of about 2 ML, can give an evidence for the first time spectroscopic observation of the short period oscillations in (110)-oriented thin Cr films.     

Mechanism of the reaction of neutral and anionic N-nucleophiles with α-halocarbonyl compounds

N-Acylalkylation of neutral and anionic N-nucleophiles with α-halocarbonyl compounds was investigated by quantum chemical methods in terms of the density functional theory and by experimental methods for 2,3-dihydroimidazo[2,1-b]quinazolin-1(10)H-5-one, its N-anion, and simpler model structures. High reactivity of these reagents is determined primarily by stabilization of transition states (TS) by bridge bonds involving halogen or nitrogen atoms rather than by conjugation, as has been commonly accepted. Bridged TS are formed by both the substitution mechanism S _N 2 and the addition-elimination mechanism. α-Haloalkyl-substituted zwitterions, which are potential intermediates of stepwise N-acylalkylation of neutral N-nucleophiles, do not exist in the isolated state, but they are rather efficiently stabilized upon solvation. These zwitterions, as well as analogous O-anions generated from anionic N-nucleophiles, can serve as intermediates of N-acylalkylation, as was demonstrated by localization of the corresponding TS. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1150–1164, June, 2007.     

Global smooth solutions to the multi-dimensional hydrodynamic model for two-carrier plasmas

The existence of global smooth solutions to the multi-dimensional hydrodynamic model for plasmas of electrons and positively charged ions is shown under the assumption that the initial densities are close to a constant. The model consists of the conservation laws for the particle densities and the current densities, coupled to the Poisson equation for the electrostatic potential. Furthermore, it is proved that the particle densities converge exponentially fast to the (constant) steady state. The proof uses a higher-order energy method inspired from extended thermodynamics.     

Electromagnetic properties of strange baryons in a relativistic quark model

We present some of our results for the electromagnetic properties of excited Σ hyperons, computed within the framework of the Bonn constituent-quark model, which is based on the Bethe-Salpeter approach. The seven parameters entering the model are fitted against the best-known baryon masses. Accordingly, the results for the form factors and helicity amplitudes are genuine predictions. We compare with the scarce experimental data available and discuss the processes in which Σ ^*'s may play an important role.