VO2: A Novel View from Band Theory

New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic properties of the metallic as well as both the insulating M1 and M2 phases. Considerable progress in the understanding of the physics of VO2 is achieved by the use of the recently developed hybrid functionals, which include part of the electron-electron interaction exactly and thereby improve on the weaknesses of semilocal exchange functionals as provided by the local density and generalized gradient approximations. Much better agreement with photoemission data as compared to previous calculations is found and a consistent description of the rutile-type early transition-metal dioxides is achieved.Comment: 5 pages, 4 figure

The ultraviolet spectrum of HH 24A and its relation to optical spectra

The spectrum of the brightest part (HH 24A) of the complex Herbig-Haro object HH 24 in the short wavelength UV range was studied. The object is of special interest since it is known that in the optical range the continuum is due to dust scattered light originating in a young stellar object while the shock excited emission lines are formed in HH 24A itself. The spectrum shows only a continuum or a quasi-continuum and is not comparable to that of the typical high excitation object like HH1 or HH2 nor to that of a low excitation object like HH3 or HH47

The Kinematics of HH 34 from HST Images with a Nine-year Time Baseline

We study archival HST [S II] 6716+30 and Hα images of the HH 34 outflow, taken in 1998.71 and in 2007.83. The ~9 yr time baseline and the high angular resolution of these observations allow us to carry out a detailed proper-motion study. We determine the proper motions of the substructure of the HH 34S bow shock (from the [S II] and Hα frames) and of the aligned knots within ~30'' from the outflow source (only from the [S II] frames). We find that the present-day motions of the knots along the HH 34 jet are approximately ballistic, and that these motions directly imply the formation of a major mass concentration in ~900 yr, at a position similar to the one of the present-day HH 34S bow shock. In other words, we find that the knots along the HH 34 jet will merge to form a more massive structure, possibly resembling HH 34S

Probing halo nucleus structure through intermediate energy elastic scattering

This work addresses the question of precisely what features of few body models of halo nuclei are probed by elastic scattering on protons at high centre-of-mass energies. Our treatment is based on a multiple scattering expansion of the proton-projectile transition amplitude in a form which is well adapted to the weakly bound cluster picture of halo nuclei. In the specific case of $^{11}$Li scattering from protons at 800 MeV/u we show that because core recoil effects are significant, scattering crosssections can not, in general, be deduced from knowledge of the total matter density alone. We advocate that the optical potential concept for the scattering of halo nuclei on protons should be avoided and that the multiple scattering series for the full transition amplitude should be used instead.Comment: 8 pages REVTeX, 1 eps figure, accepted for publication in Phys. Rev.

Band gap control via tuning of inversion degree in CdIn2_2S4_4 spinel

Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdIn$_2$S$_4$. Our \textit{ab initio} calculations show that the experimental degree of inversion in this spinel (fraction of tetrahedral sites occupied by In) corresponds approximately to the equilibrium value given by the minimum of the theoretical inversion free energy at a typical synthesis temperature. Modification of this temperature, or of the cooling rate after synthesis, is then expected to change the inversion degree, which in turn sensitively tunes the electronic band-gap of the solid, as shown here by accurate screened hybrid functional calculations.Comment: In press in Applied Physics Letters (2012); 4 pages, 2 figures, 1 tabl