Electronic -Tensor Calculations for Dangling Bonds in Nanodiamonds.

The electronic -tensor calculations are performed for dangling bonds (DBs) introduced into nanodiamonds (NDs) with four different functional groups on their surfaces. For hydrogenated and fluorinated NDs, it is found that -shifts of the latter vary in a much wider range, and the same is also true for the total energy differences between the highest and the lowest energy DBs. In addition, it is shown that the shape of NDs significantly impacts the energetics and -shifts of DBs, whereas the influence of the size is much less pronounced, as is the influence of the presence of one DB in the vicinity of the other, resulting in no substantial change on their magnetic behavior.

A first-principles study of structural and elastic properties of bulk SrRuO3.

We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO3 - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations. First, we focus our attention on the accuracy of calculated lattice constants in order to find out DFT approaches that best represent the crystalline structure of SrRuO3, since many important physical quantities crucially depend on change in volume. Next, we evaluate single-crystal elastic constants, macroscopic elastic parameters, and mechanical stability trying to at least partially compensate for the existing lack of information about these fundamental features of SrRuO3.

Charge-state distribution and Doppler effect in an expanding photoionized plasma.

The charge state distributions of Fe, Na, and F are determined in a photoionized laboratory plasma using high resolution x-ray spectroscopy. Independent measurements of the density and radiation flux indicate unprecedented values for the ionization parameter xi=20-25 erg cm s(-1) under near steady-state conditions. Line opacities are well fitted by a curve-of-growth analysis which includes the effects of velocity gradients in a one-dimensional expanding plasma.