Prediction of a surface state and a related surface insulator-metal transition for the (100) surface of stochiometric EuO

We calculate the temperature and layer-dependent electronic structure of a 20-layer EuO(100) film using a combination of first-principles and model calculation based on the ferromagnetic Kondo-lattice model. The results suggest the existence of a EuO(100) surface state which can lead to a surface insulator-metal transition.     

Ferromagnetism in the periodic Anderson model. A comparison of spectral density approximation (SDA), modified alloy analogy (MAA) and modified perturbation theory (MPT)

We compare different approximation schemes for investigating ferromagnetism in the periodic Anderson model. The use of several approximations allows for a detailed analysis of the implications of the respective methods, and also of the mechanisms driving the ferromagnetic transition. For the Kondo limit, our results confirm a previously proposed mechanism leading to ferromagnetic order, namely an RKKY exchange mediated via the formation of Kondo screening clouds in the conduction band. The contrary case is found in the intermediate-valence regime. Here, the bandshift correction ensuring a correct high-energy expansion of the self-energy is essential. Inclusion of damping effects reduces stability of the ferromagnetic phase. Received 5 June 2000 and Received in final form 3 August 2000     

NEAR-INFRARED DYES: Probe Development and Applications in Optical Molecular Imaging

The recent emergence of optical imaging has brought forth a unique challenge for chemists: development of new biocompatible dyes that fluoresce in the near-infrared (NIR) region for optimal use in biomedical applications. This review describes the synthesis of NIR dyes and the design of probes capable of noninvasively imaging molecular events in small animal models.     

Synthesis of vaniprevir (MK-7009): lactamization to prepare a 20-membered [corrected] macrocycle

Development of a practical synthesis of MK-7009, a 20-membered [corrected] macrocycle, is described. A variety of ring-closing strategies were evaluated, including ring-closing metathesis, intermolecular palladium-catalyzed cross-couplings, and macrolactamization. Ring closure via macrolactamization was found to give the highest yields under relatively high reaction concentrations. Optimization of the ring formation step and the synthesis of key intermediates en route to MK-7009 are reported.     

Electron spin polarization and conduction band structure of doped ferromagnetic semiconductors

The spin polarization of the conduction electrons of a doped semiconductor (e.g. EuO + x%Gd) is calculated using a moment method together with an alloy analogy. It is shown to be caused by a complicated temperature- and carrier concentration-dependence of the quasiparticle spectrum of the s-f model. Obtained polarization agrees very well with recent photoemission experimental data.     

Extrapolation of real-space quantum chemical calculations from finite-size super cells to the ideal infinite system. II. Application to one-dimensional polymers

Calculations of finite atomic clusters based on the Hartree–Fock self-consistent field theory are modified to model more closely the ideal behavior of the infinite system. The density matrix of the standard finite supercell calculation is extrapolated to an infinite supercell so that it contains information from a continuum of k points in the first Brillouin zone. This modification is incorporated into the self-consistency loop of the MOPAC quantum chemistry program and leads to improved results compared to a standard finite supercell calculation. Heats of formation, bond lenghts, and electronic properties converge more quickly to the correct ground-state values. For polyacetylene, we obtain a reduced bond-length alternation of Δr = 0.084 Å, which is in agreement with more sophisticated calculations containing electron correlation effects. © 1994 John Wiley & Sons, Inc.     

Disordered correlated Kondo-lattice model

We propose a self-consistent approximate solution of the disordered Kondo-lattice model (KLM) to get the interconnected electronic and magnetic properties of ‘local-moment’ systems like diluted ferromagnetic semiconductors. Aiming at (_A1-xMx)$(A_{1-x}{M}_x)$ compounds, where magnetic (M)$(M)$ and non-magnetic (A)$(A)$ atoms distributed randomly over a crystal lattice, we present a theory which treats the subsystems of itinerant charge carriers and localized magnetic moments in a homologous manner. The coupling between the localized moments due to the itinerant electrons (holes) is treated by a modified RKKY-theory which maps the KLM onto an effective Heisenberg model. The exchange integrals turn out to be functionals of the electronic self-energy guaranteeing self-consistency of our theory. The disordered electronic and magnetic moment systems are both treated by CPA-type methods. We discuss in detail the dependencies of the key-terms such as the long-range and oscillating effective exchange integrals, ‘the local-moment’ magnetization, the electron spin polarization, the Curie temperature as well as the electronic and magnonic quasiparticle densities of states on the concentration x of magnetic ions, the carrier concentration n, the exchange coupling J, and the temperature. The shape and the effective range of the exchange integrals turn out to be strongly x-dependent. The disorder causes anomalies in the spin spectrum especially in the low-dilution regime, which are not observed in the mean field approximation.     

The asymmetric single-impurity Anderson model – the modified perturbation theory

We investigate the single-impurity Anderson model by means of the recently introduced modified perturbation theory. This approximation scheme yields reasonable results away from the symmetric case. The agreement with exactly known results for the symmetric case is checked, and results for the non-symmetric case are presented. With decreasing conduction band occupation, the breakdown of the screening of the local moment is observed. In the crossover regime between Kondo limit and mixed-valence regime, an enhanced zero-temperature susceptibility is found.     

Y-branch - the key component for crosstalk reduced optical switches: modelling analysis

A novel design method for switching devices is demonstrated based on waveguide structures with Y-branches and abrupt waveguide changes as key elements. A combination of BPM calculation and eigenmode analysis is shown to be a promising tool to obtain deep insight into the physical mode behaviour. Based on the analysis, a mode converter to match the eigenmodes in amplitudes and phase can be developed and introduced as a correcting device. This method is demonstrated for the crosstalk compensation of a digital switch (DOS) and a Δβ-reversal switch. A crosstalk of about −20 dB can be reduced to −40 dB by this method. This revised version was published online in November 2006 with corrections to the Cover Date.