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Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

Description: Spin and orbital and electron correlations are known to be important when treating the high-temperature {delta} phase of plutonium within the framework of density-functional theory (DFT). One of the more successful attempts to model {delta}-Pu within this approach has included condensed-matter generalizations of Hund's three rules for atoms, i.e., spin polarization, orbital polarization, and spin-orbit coupling. Here they perform a quantitative analysis of these interactions relative rank for the bonding and electronic structure in {delta}-Pu within the DFT model. The result is somewhat surprising in that spin-orbit coupling and orbital polarization are far more important than spin polarization for a realistic description of {delta}-Pu. They show that these orbital correlations on their own, without any formation of magnetic spin moments, can account for the low atomic density of the {delta} phase with a reasonable equation-of-state. In addition, this unambiguously non-magnetic (NM) treatment produces a one-electron spectra with resonances close to the Fermi level consistent with experimental valence band photoemission spectra.
Date: July 27, 2007
Creator: Soderlind, P & Wolfer, W
Partner: UNT Libraries Government Documents Department

Quarterly progress report for Q1 FY06 for Complex Transient Events in Materials Studied Using Ultrafast Electron Probes and Terascale Simulation (FWP SCW0289)

Description: This quarter (Q1 FY06) marked the first time that the LLNL dynamic transmission electron microscope (DTEM) configuration had advanced to the point whereby it was possible to conduct in-situ experiments on specimens. DTEM improvements continue to progress at a rapid pace. We summarize important achievements in the following list: (1) Instrument performance and design improvements - (a) Reproducibly achieving >1 x 10{sup 7} e{sup -} per pulse. Adjustments in the cathode laser system design led to an improved quantum efficiency and electron yield per pulse. The current number of electrons in the pulse is sufficient for acquiring high quality, single-shot electron diffraction patterns. (b) Implementation of computer interface and Labview{reg_sign} programs for cathode and specimen drive alignment and cathode and pump laser trigger and delay settings. These controls provide a user friendly interface and ease in the experimental setup and implementation. (c) Cathode test chamber (offline test apparatus to asses photocathode design and laser induced photoemission) construction has been completed. (2) Notable instrument features brought into service - (a) Drive laser system was enhanced to improve beam shape and uniformity and to include continuous laser energy monitoring. The drive laser spot size on the specimen was also reduced from 70 {mu}m x 110 {mu}m to 50 {mu}m x 75 {mu}m. (b) New phosphor coated face plate manufactured by TVIPS was installed. The sensitivity and signal noise ratio improved by factor 2 (sensitivity {approx}110 CCD counts/e{sup -} and signal to noise ratio {approx}5). (3) Experimental Progress - (a) First time-resolved experiment: observation of the {alpha} (hcp) to {beta} (bcc) phase transition in pure Ti films via single shot electron diffraction. Results of this experiment were published in the MRS Fall 2005 proceedings and are under review for article in the FEMMS proceedings, which will to be published in Journal of Material ...
Date: December 27, 2005
Creator: Campbell, G.
Partner: UNT Libraries Government Documents Department

Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

Description: Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.
Date: July 27, 2010
Creator: Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey & De Jonghe, Lutgard
Partner: UNT Libraries Government Documents Department

Photoelectron Spectroscopy under Ambient Pressure and Temperature Conditions

Description: We describe the development and applications of novel instrumentation for photoemission spectroscopy of solid or liquid surfaces in the presence of gases under ambient conditions or pressure and temperature. The new instrument overcomes the strong scattering of electrons in gases by the use of an aperture close to the surface followed by a differentially-pumped electrostatic lens system. In addition to the scattering problem, experiments in the presence of condensed water or other liquids require the development of special sample holders to provide localized cooling. We discuss the first two generations of Ambient Pressure PhotoEmission Spectroscopy (APPES) instruments developed at synchrotron light sources (ALS in Berkeley and BESSY in Berlin), with special focus on the Berkeley instruments. Applications to environmental science and catalytic chemical research are illustrated in two examples.
Date: February 27, 2009
Creator: Ogletree, D. Frank; Bluhm, Hendrik; Hebenstreit, Eleonore B. & Salmeron, Miquel
Partner: UNT Libraries Government Documents Department

Evidence of vectorial photoelectric effect on copper

Description: Quantum Efficiency (QE) measurements of single photon photoemission from a Cu(111) single crystal and a Cu polycrystal photocathodes, irradiated by 150 fs-6.28 eV laser pulses, are reported over a broad range of incidence angle, both in s and p polarizations. The maximum QE (approx. = 4x10-4) for polycrystalline Cu is obtained in p polarization at an angle of incidence theta = 65 deg. We observe a QE enhancement in p polarization which can not be explained in terms of optical absorption, a phenomenon known as vectorial photoelectric effect. Issues concerning surface roughness and symmetry considerations are addressed. An explanation in terms of non local conductivity tensor is proposed.
Date: May 27, 2005
Creator: Pedersoli, E.; Banfi, F.; Ressel, B.; Pagliara, S.; Giannetti,C.; Galimberti, G. et al.
Partner: UNT Libraries Government Documents Department

Mechanism of current modulation by optic phonon emission in heterojunction tunneling experiments

Description: We explain recent observations by Hickmott et al. of sequential longitudinal optic phonon emission in tunneling currents of GaAs-Al/sub x/Ga/sub 1-x/As heterojunctions in terms of inhomogeneous tunneling and a magnetopolaronic mass correction. 16 refs., 13 figs.
Date: August 27, 1985
Creator: Hanna, C.B.; Hellman, E.S. & Laughlin, R.B.
Partner: UNT Libraries Government Documents Department