Electronic Structure and Lattice dynamics of NaFeAs

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the instability of Fe pnictides and is explained on the basis of a tight-binding model. The de Haas-van Alphen parameters for the Fermi surface (FS) of NaFeAs have been calculated. A $\mathbf{Q}_{M}=(1/2,1/2,0)$ spin density wave (SDW) instead of a charge density wave (CDW) ground state is predicted based on the calculated generalized susceptibility $\chi(\mathbf{q})$ and a criterion derived from a restricted Hatree-Fock model. The strongest electron-phonon (e-p) coupling has been found to involve only As, Na z-direction vibration with linear-response calculations. A possible enhancement mechanism for e-p coupling due to correlation is suggested

Towards a fully self-consistent spectral function of the nucleon in nuclear matter

We present a calculation of nuclear matter which goes beyond the usual quasi-particle approximation in that it includes part of the off-shell dependence of the self-energy in the self-consistent solution of the single-particle spectrum. The spectral function is separated in contributions for energies above and below the chemical potential. For holes we approximate the spectral function for energies below the chemical potential by a $\delta$-function at the quasi-particle peak and retain the standard form for energies above the chemical potential. For particles a similar procedure is followed. The approximated spectral function is consistently used at all levels of the calculation. Results for a model calculation are presented, the main conclusion is that although several observables are affected by the inclusion of the continuum contributions the physical consistency of the model does not improve with the improved self-consistency of the solution method. This in contrast to expectations based on the crucial role of self-consistency in the proofs of conservation laws.Comment: 26 pages Revtex with 4 figures, submitted to Phys. Rev.

The Nucleon Spectral Function at Finite Temperature and the Onset of Superfluidity in Nuclear Matter

Nucleon selfenergies and spectral functions are calculated at the saturation density of symmetric nuclear matter at finite temperatures. In particular, the behaviour of these quantities at temperatures above and close to the critical temperature for the superfluid phase transition in nuclear matter is discussed. It is shown how the singularity in the thermodynamic T-matrix at the critical temperature for superfluidity (Thouless criterion) reflects in the selfenergy and correspondingly in the spectral function. The real part of the on-shell selfenergy (optical potential) shows an anomalous behaviour for momenta near the Fermi momentum and temperatures close to the critical temperature related to the pairing singularity in the imaginary part. For comparison the selfenergy derived from the K-matrix of Brueckner theory is also calculated. It is found, that there is no pairing singularity in the imaginary part of the selfenergy in this case, which is due to the neglect of hole-hole scattering in the K-matrix. From the selfenergy the spectral function and the occupation numbers for finite temperatures are calculated.Comment: LaTex, 23 pages, 21 PostScript figures included (uuencoded), uses prc.sty, aps.sty, revtex.sty, psfig.sty (last included

A microscopic quantum dynamics approach to the dilute condensed Bose gas

We derive quantum evolution equations for the dynamics of dilute condensed Bose gases. The approach contains, at different orders of approximation, for cases close to equilibrium, the Gross Pitaevskii equation and the first order Hartree Fock Bogoliubov theory. The proposed approach is also suited for the description of the dynamics of condensed gases which are far away from equilibrium. As an example the scattering of two Bose condensates is discussed.Comment: 8 pages, submitted to Phys. Rev.

HRTEM study of growth-correlated properties of (Si,Ge) islands

This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.Peer Reviewe

Mechanical Relaxation in Glasses and at the Glass Transition

The Gilroy-Phillips model of relaxational jumps in asymmetric double-well potentials, developed for the Arrhenius-type secondary relaxations of the glass phase, is extended to a formal description of the breakdown of the shear modulus at the glass transition, the flow process.Comment: 13 pages, 11 figures, 49 ref

The size of electron-hole pairs in pi conjugated systems

We have performed momentum dependent electron energy-loss studies of the electronic excitations in sexithiophene and compared the results to those from parent oligomers. Our experiment probes the dynamic structure factor S(q,omega)and we show that the momentum dependent intensity variation of the excitations observed can be used to extract the size of the electron-hole pair created in the excitation process. The extension of the electron-hole pairs along the molecules is comparable to the length of the molecules and thus maybe only limited by structural constraints. Consequently, the primary intramolecular electron-hole pairs are relatively weakly bound. We find no evidence for the formation of excitations localized on single thiophene units.Comment: RevTex, 3 figures, to appear in Physical Review Letter

Insight out : making creativity visible

Models of creative problem solving are predicated upon mental states to explain everything from the outcome of problem‐solving experiments to the emergence of artistic creativity. We present two converging perspectives that describe a profoundly different ontological description of creativity. Our analysis proceeds from a distinction between first‐order problem solving, where the agent interacts with a physical model of the problem and second‐order problem solving, where the agent must cogitate a solution to a problem that is presented as a verbal description of a state of the world but where the agent does not or cannot transform physical elements of a problem. We acknowledge the recent evidence that foregrounds the importance of working memory in problem solving, including insight problem solving. However, we stress that the impressive psychometric success is obtained with a methodology that only measures second‐order problem solving; we question whether first‐order problem solving is equally well predicted by measures of cognitive or dispositional capacities. We propose that if mental simulation is replaced by the opportunity to engage with a physical model of a problem then the environment can provide affordances that help the participant to solve problems. In the second part of the paper, we present the subjective experience of an artist as he monitors the microdecisions that occur during the morphogenesis of a large, clay, sculptural installation. The testimony is a vivid demonstration that creative action occurs, not in the brain, but in the movement between the hand and the clay. Insight becomes outsight

Theoretical investigation of carbon defects and diffusion in α-quartz

The geometries, formation energies, and diffusion barriers of carbon point defects in silica (α-quartz) have been calculated using a charge-self-consistent density-functional based nonorthogonal tight-binding method. It is found that bonded interstitial carbon configurations have significantly lower formation energies (on the order of 5 eV) than substitutionals. The activation energy of atomic C diffusion via trapping and detrapping in interstitial positions is about 2.7 eV. Extraction of a CO molecule requires an activation energy <3.1 eV but the CO molecule can diffuse with an activation energy <0.4 eV. Retrapping in oxygen vacancies is hindered—unlike for O2—by a barrier of about 2 eV