A study to determine the optimum design of a photographic film for the lunar surface hand-held camera Final report

Design, and processing of photographic film for lunar surface hand operated camer

Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic

We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging from 0 GPa to 200 GPa; for each given pressure, cell lengths and angles, as well as atomic positions, are allowed to vary until the fully relaxed structure is obtained. We find that the nearest and next-nearest neighbor distances give the clearest indication of the occurrence of a structural phase transition. Calculations are performed using the local density approximation (LDA) and the PBE and PW91 generalized gradient approximations (GGA-PBE and GGA-PW91) for the exchange-correlation functional. The A7 to sc transition is found to occur at 21+/-1 GPa in the LDA, at 28+/-1 GPa in the GGA-PBE and at 29+/-1 GPa in the GGA-PW91; no volume discontinuity is observed across the transition in any of the three cases. We use k-point grids as dense as 66X66X66 to enable us to present reliably converged results for the A7 to sc transition of arsenic.Comment: To be published in Physical Review B; material supplementary to this article is available at arXiv:0810.169

Tunability of the optical absorption in small silver cluster-polymer hybrid systems

We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an extensive structural-dependency on the spectral patterns of the hybrid systems relative to the bare clusters. The absorption spectrum can be `tuned' to the visible range for hybrid systems with an odd number of electrons per silver cluster, whereas for hybrid systems comprising an even number of electrons, the leading absorption edge can be shifted up to about 4.5 eV. The results give theoretical support to the experimental observations on the absorption in the visible range in metal cluster-polymer hybrid structures.Comment: Updated layout and minor changes in versions 2 and

Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition

We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability of paramagnetic iron in the bcc phase. Our results for the structural phase stability and lattice dynamical properties of iron are in good agreement with experiment.Comment: 4 pages, 2 figure