Bulk and surface electronic structure of actinide, rare earth, and transition metal elements and compounds

This is the final report for a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project sought to study of unusual magnetic and structural properties of rare earth, actinide, and transition metals through high-precision electronic structure calculations. Magnetic moment anisotropies in bulk and surface systems were studied, with emphasis on novel surfaces with unusual magnetic properties with possible applicability in magnetic recording. The structural stability, bonding properties, and elastic response of the actinides, as well as transition and rare earth elements and compounds, were also studied. The project sought to understand the unusual crystallographic and cohesive properties of the actinides and the importance of correlation to structural stability and the nature of the delocalization transition in these elements. Theoretical photoemission spectra, including surface effects, were calculated for rare earths and actinides

Weak spin interactions in Mott insulating La2O2Fe2OSe2

Identifying and characterizing the parent phases of iron-based superconductors is an important step towards understanding the mechanism for their high-temperature superconductivity. We present an investigation into the magnetic interactions in the Mott insulator La2O2Fe2OSe2. This iron oxyselenide adopts a 2-k magnetic structure with low levels of magnetic frustration. This magnetic ground state is found to be dominated by next-nearest-neighbor interactions J2 and J2′ and the magnetocrystalline anisotropy of the Fe2+ site, leading to 2D-Ising-like spin S=2 fluctuations. In contrast to calculations, the values are small and confine the spin excitations below ∼25 meV. This is further corroborated by sum rules of neutron scattering. This indicates that superconductivity in related materials may derive from a weakly coupled and unfrustrated magnetic structure

The dependence of the EIT wave velocity on the magnetic field strength

"EIT waves" are a wavelike phenomenon propagating in the corona, which were initially observed in the extreme ultraviolet (EUV) wavelength by the EUV Imaging Telescope (EIT). Their nature is still elusive, with the debate between fast-mode wave model and non-wave model. In order to distinguish between these models, we investigate the relation between the EIT wave velocity and the local magnetic field in the corona. It is found that the two parameters show significant negative correlation in most of the EIT wave fronts, {\it i.e.}, EIT wave propagates more slowly in the regions of stronger magnetic field. Such a result poses a big challenge to the fast-mode wave model, which would predict a strong positive correlation between the two parameters. However, it is demonstrated that such a result can be explained by the fieldline stretching model, \emph{i.e.,} that "EIT waves" are apparently-propagating brightenings, which are generated by successive stretching of closed magnetic field lines pushed by the erupting flux rope during coronal mass ejections (CMEs).Comment: 11 pages, 8 figures, accepted for publication in Solar Phy

Modeling the actinides with disordered local moments

A first-principles disordered local moment (DLM) picture within the local-spin-density and coherent potential approximations (LSDA+CPA) of the actinides is presented. The parameter free theory gives an accurate description of bond lengths and bulk modulus. The case of $\delta$-Pu is studied in particular and the calculated density of states is compared to data from photo-electron spectroscopy. The relation between the DLM description, the dynamical mean field approach and spin-polarized magnetically ordered modeling is discussed.Comment: 6 pages, 4 figure

Supermassive Binaries and Extragalactic Jets

Some quasars show Doppler shifted broad emission line peaks. I give new statistics of the occurrence of these peaks and show that, while the most spectacular cases are in quasars with strong radio jets inclined to the line of sight, they are also almost as common in radio-quiet quasars. Theories of the origin of the peaks are reviewed and it is argued that the displaced peaks are most likely produced by the supermassive binary model. The separations of the peaks in the 3C 390.3-type objects are consistent with orientation-dependent "unified models" of quasar activity. If the supermassive binary model is correct, all members of "the jet set" (astrophysical objects showing jets) could be binaries.Comment: 31 pages, PostScript, missing figure is in ApJ 464, L105 (see http://www.aas.org/ApJ/v464n2/5736/5736.html

Large-scale Bright Fronts in the Solar Corona: A Review of "EIT waves"

``EIT waves" are large-scale coronal bright fronts (CBFs) that were first observed in 195 \AA\ images obtained using the Extreme-ultraviolet Imaging Telescope (EIT) onboard the \emph{Solar and Heliospheric Observatory (SOHO)}. Commonly called ``EIT waves", CBFs typically appear as diffuse fronts that propagate pseudo-radially across the solar disk at velocities of 100--700 km s$^{-1}$ with front widths of 50-100 Mm. As their speed is greater than the quiet coronal sound speed ($c_s\leq$200 km s$^{-1}$) and comparable to the local Alfv\'{e}n speed ($v_A\leq$1000 km s$^{-1}$), they were initially interpreted as fast-mode magnetoacoustic waves ($v_{f}=(c_s^2 + v_A^2)^{1/2}$). Their propagation is now known to be modified by regions where the magnetosonic sound speed varies, such as active regions and coronal holes, but there is also evidence for stationary CBFs at coronal hole boundaries. The latter has led to the suggestion that they may be a manifestation of a processes such as Joule heating or magnetic reconnection, rather than a wave-related phenomena. While the general morphological and kinematic properties of CBFs and their association with coronal mass ejections have now been well described, there are many questions regarding their excitation and propagation. In particular, the theoretical interpretation of these enigmatic events as magnetohydrodynamic waves or due to changes in magnetic topology remains the topic of much debate.Comment: 34 pages, 19 figure

Electronic structure of the strongly hybridized ferromagnet CeFe2

We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare earth-iron Laves phase compounds. Our experimental results indicate very strong hybridization of the Ce 4f states with the delocalized band states, mainly the Fe 3d states. In the interpretation and analysis of our measured spectra, we have made use of two different theoretical approaches: The first one is based on the Anderson impurity model, with surface contributions explicitly taken into account. The second method consists of band-structure calculations for bulk CeFe2. The analysis based on the Anderson impurity model gives calculated spectra in good agreement with the whole range of measured spectra, and reveals that the Ce 4f -- Fe 3d hybridization is considerably reduced at the surface, resulting in even stronger hybridization in the bulk than previously thought. The band-structure calculations are ab initio full-potential linear muffin-tin orbital calculations within the local-spin-density approximation of the density functional. The Ce 4f electrons were treated as itinerant band electrons. Interestingly, the Ce 4f partial density of states obtained from the band-structure calculations also agree well with the experimental spectra concerning both the 4f peak position and the 4f bandwidth, if the surface effects are properly taken into account. In addition, results, notably the partial spin magnetic moments, from the band-structure calculations are discussed in some detail and compared to experimental findings and earlier calculations.Comment: 10 pages, 8 figures, to appear in Phys. Rev. B in December 200

Coronal Shock Waves, EUV Waves, and Their Relation to CMEs. III. Shock-Associated CME/EUV Wave in an Event with a Two-Component EUV Transient

On 17 January 2010, STEREO-B observed in extreme ultraviolet (EUV) and white light a large-scale dome-shaped expanding coronal transient with perfectly connected off-limb and on-disk signatures. Veronig et al. (2010, ApJL 716, 57) concluded that the dome was formed by a weak shock wave. We have revealed two EUV components, one of which corresponded to this transient. All of its properties found from EUV, white light, and a metric type II burst match expectations for a freely expanding coronal shock wave including correspondence to the fast-mode speed distribution, while the transient sweeping over the solar surface had a speed typical of EUV waves. The shock wave was presumably excited by an abrupt filament eruption. Both a weak shock approximation and a power-law fit match kinematics of the transient near the Sun. Moreover, the power-law fit matches expansion of the CME leading edge up to 24 solar radii. The second, quasi-stationary EUV component near the dimming was presumably associated with a stretched CME structure; no indications of opening magnetic fields have been detected far from the eruption region.Comment: 18 pages, 10 figures. Solar Physics, published online. The final publication is available at http://www.springerlink.co

What is the Nature of EUV Waves? First STEREO 3D Observations and Comparison with Theoretical Models

One of the major discoveries of the Extreme ultraviolet Imaging Telescope (EIT) on SOHO were intensity enhancements propagating over a large fraction of the solar surface. The physical origin(s) of the so-called `EIT' waves is still strongly debated. They are considered to be either wave (primarily fast-mode MHD waves) or non-wave (pseudo-wave) interpretations. The difficulty in understanding the nature of EUV waves lies with the limitations of the EIT observations which have been used almost exclusively for their study. Their limitations are largely overcome by the SECCHI/EUVI observations on-board the STEREO mission. The EUVI telescopes provide high cadence, simultaneous multi-temperature coverage, and two well-separated viewpoints. We present here the first detailed analysis of an EUV wave observed by the EUVI disk imagers on December 07, 2007 when the STEREO spacecraft separation was $\approx 45^\circ$. Both a small flare and a CME were associated with the wave cadence, and single temperature and viewpoint coverage. These limitations are largely overcome by the SECCHI/EUVI observations on-board the STEREO mission. The EUVI telescopes provide high cadence, simultaneous multi-temperature coverage, and two well-separated viewpoints. Our findings give significant support for a fast-mode interpretation of EUV waves and indicate that they are probably triggered by the rapid expansion of the loops associated with the CME.Comment: Solar Physics, 2009, Special STEREO Issue, in pres

Intra- site 4f-5d electronic correlations in the quadrupolar model of the gamma-alpha phase transition in Ce

As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter- site electron correlations involving one localized 4f-electron and one conduction 5d-electron per atom. The model is used to calculate the crystal field of $\gamma$-Ce and the temperature evolution of the mean-field of $\alpha$-Ce. The formalism can be applied to crystals where quadrupolar ordering involves several electrons on the same site.Comment: 12 pages, 2 figures, 4 tables, submitted to Phys. Rev.