van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO$_3$, the adsorption of small molecules within metal-organic frameworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general purpose functional that could be applied to a range of materials problems with a variety of competing interactions

No trace of a single-degenerate companion in late spectra of SNe 2011fe and 2014J

Left-over, ablated material from a possible non-degenerate companion can reveal itself after about one year in spectra of Type Ia SNe (SNe Ia). We have searched for such material in spectra of SN 2011fe (at 294 days after the explosion) and for SN 2014J (315 days past explosion). The observations are compared with numerical models simulating the expected line emission. The spectral lines sought for are H-alpha, [O I] 6300 and [Ca II] 7291,7324, and the expected width of these lines is about 1000 km/s. No signs of these lines can be traced in any of the two supernovae. When systematic uncertainties are included, the limits on hydrogen-rich ablated gas in SNe 2011fe and 2014J are 0.003 M_sun and 0.0085 M_sun, respectively, where the limit for SN 2014J is the second lowest ever, and the limit for SN 2011fe is a revision of a previous limit. Limits are also put on helium-rich ablated gas. These limits are used, in conjunction with other data, to argue that these supernovae can stem from double-degenerate systems, or from single-degenerate systems with a spun up/spun down super-Chandrasekhar white dwarf. For SN 2011fe, other types of hydrogen-rich donors can likely be ruled out, whereas for SN 2014J a main-sequence donor system with large intrinsic separation is still possible. Helium-rich donor systems cannot be ruled out for any of the two supernovae, but the expected short delay time for such progenitors makes this possibility less likely, especially for SN 2011fe. The broad [Ni II] 7378 emission in SN 2014J is redshifted by about +1300 km/s, as opposed to the known blueshift of roughly -1100 km/s for SN 2011fe. [Fe II] 7155 is also redshifted in SN 2014J. SN 2014J belongs to a minority of SNe Ia that both have a nebular redshift of [Fe II] 7155 and [Ni II] 7378, and a slow decline of the Si II 6355 absorption trough just after B-band maximum.Comment: 13 pages, submitted to A&

Axisymmetric circumstellar interaction in supernovae

Multiwavelength observations of Type II supernovae have shown evidence for the interaction of supernovae with the dense slow winds from the red supergiant progenitor stars. Observations of planetary nebulae and the nebula around SN 1987A show that the slow winds from extended stars frequently have an axisymme- tric structure with a high density in the equatorial plane. We have carried out numerical calculations of the interaction of a supernova with such an axisymme- tric density distribution. For small values of the angular density gradient at the pole, the asymmetry in the interaction shell is greater than, but close to, that expected from purely radial motion. If the angular density gradient is above a moderate value, the flow qualitatively changes and a protrusion emerges along the axis. For a power-law supernova density profile, the flow approaches a self-similar state in which the protrusion length is $2-4$ times the radius of the main shell. The critical density gradient is larger for steeper density profiles of the ejecta. Most of our calculations are axisymmetric, but we have carried out a 3-dimensional calculation to show that the protrusion is not a numerical artifact along the symmetry axis. For typical supernova parameters, the protrusions take $\gtrsim$ several years to develop. The appearance of the shell with protrusions is similar to that observed in VLBI radio images of the remnant 41.9 +58 in M82 and, possibly, of SN 1986J. We also considered the possibility of asymmetric ejecta and found that it had a relatively small effect on the asymmetry of the interaction region.Comment: 22 page postscript file (gzipped and uuencoded), 10 gzipped postscript figures may be retrieved from ftp://www.astro.su.se/pub/supernova/blc96_asym/ Submitted to Ap

Electron self-energy in A3C60 (A=K, Rb): Effects of t1u plasmon in GW approximation

The electron self-energy of the t1u states in A3C60 (A=K, Rb) is calculated using the so-called GW approximation. The calculation is performed within a model which considers the t1u charge carrier plasmon at 0.5 eV and takes into account scattering of the electrons within the t1u band. A moderate reduction (35 %) of the t1u band width is obtained.Comment: 4 pages, revtex, 1 figure more information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Br{\o}nsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.Comment: 5 pages, 3 figure

Spectral evolution and polarization of variable structures in the pulsar wind nebula of PSR B0540-69.3

We present high spatial resolution optical imaging and polarization observations of the PSR B0540-69.3 and its highly dynamical pulsar wind nebula (PWN) performed with HST, and compare them with X-ray data obtained with the Chandra X-ray Observatory. We have studied the bright region southwest of the pulsar where a bright "blob" is seen in 1999. We show that it may be a result of local energy deposition around 1999, and that the emission from this then faded away. Polarization data from 2007 show that the polarization properties show dramatic spatial variations at the 1999 blob position arguing for a local process. Several other positions along the pulsar-"blob" orientation show similar changes in polarization, indicating previous recent local energy depositions. In X-rays, the spectrum steepens away from the "blob" position, faster orthogonal to the pulsar-"blob" direction than along this axis of orientation. This could indicate that the pulsar-"blob" orientation is an axis along where energy in the PWN is mainly injected, and that this is then mediated to the filaments in the PWN by shocks. We highlight this by constructing an [S II]-to-[O III]-ratio map. We argue, through modeling, that the high [S II]/[O III] ratio is not due to time-dependent photoionization caused by possible rapid Xray emission variations in the "blob" region. We have also created a multiwavelength energy spectrum for the "blob" position showing that one can, to within 2sigma, connect the optical and X-ray emission by a single power law. We obtain best power-law fits for the X-ray spectrum if we include "extra" oxygen, in addition to the oxygen column density in the interstellar gas of the Large Magellanic Cloud and the Milky Way. This oxygen is most naturally explained by the oxygen-rich ejecta of the supernova remnant. The oxygen needed likely places the progenitor mass in the 20 - 25 Msun range.Comment: Accepted by MNRAS on December 6th 2010, 18 pages, 15 figures. The article with full resolution figures is available here ftp://ftp.astro.su.se/pub/peter/papers/pwn0540_2010_corrected.pd

Type Ib supernova Master OT J120451.50+265946.6: radio emitting shock with inhomogeneities crossing through a dense shell

We present radio observations of a Type Ib supernova (SN) Master OT J120451.50+265946.6. Our low frequency Giant Metrewave Radio Telescope (GMRT) data taken when the SN was in the optically thick phase for observed frequencies reveal inhomogeneities in the structure of the radio emitting region. The high frequency Karl G. Jansky Very Large Array data indicate that the shock is crossing through a dense shell between $\sim$ 47 to $\sim 87$ days. The data $\ge 100$ days onwards are reasonably well fit with the inhomogeneous synchrotron-self absorption model. Our model predicts that the inhomogeneities should smooth out at late times. Low frequency GMRT observations at late epochs will test this prediction. Our findings suggest the importance of obtaining well-sampled wide band radio data in order to understand the intricate nature of the radio emission from young supernovae.Comment: Accepted for publication in Ap