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Layered nickel based superconductors

Description: We review the properties of Ni-based superconductors which contain Ni{sub 2}X{sub 2} (X=As, P, Bi, Si, Ge, B) planes, a common structural element to the recently discovered FeAs superconductors. We also compare the properties ofthe Ni-and Fe-based systems from a perspective ofelectronic structure as well as structure-property relations.
Date: January 1, 2009
Creator: Ronning, Filip; Bauer, Eric D; Park, Tuson; Kurita, Nobuyuki; Klimczuk, T; Movshovich, R et al.
Partner: UNT Libraries Government Documents Department

Localized Electron States Near a Metal-SemiconductorNanocontact

Description: The electronic structure of nanowires in contact withmetallic electrodes of experimentally relevant sizes is calculated byincorporating the electrostatic polarization potential into the atomisticsingle particle Schrodinger equation. We show that the presence of anelectrode produces localized electron/hole states near the electrode, aphenomenon only exhibited in nanostructures and overlooked in the past.This phenomenon will have profound implications on electron transport insuch nanosystems. We calculate several electrode/nanowire geometries,with varying contact depths and nanowire radii. We demonstrate the changein the band gap of up to 0.5 eV in 3 nm diameter CdSe nanowires andcalculate the magnitude of the applied electric field necessary toovercome the localization.
Date: April 25, 2007
Creator: Demchenko, Denis O. & Wang, Lin-Wang
Partner: UNT Libraries Government Documents Department

A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations

Description: We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.
Date: July 11, 2008
Creator: Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan & Wang, Lin-Wang
Partner: UNT Libraries Government Documents Department

Cation-cation interactions, magnetic communication and reactivity of the pentavalent uraniumion [U(NR)2]+

Description: The dimeric bis(imido) uranium complex [{l_brace}U(NtBu)2(I)(tBu2bpy){r_brace}2] (see picture; U green, N blue, I red) has cation-cation interactions between [U(NR)2]+ ions. This f1-f1 system also displays f orbital communication between uranium(V) centers at low temperatures, and can be oxidized to generate uranium(VI) bis(imido) complexes.
Date: January 1, 2009
Creator: Spencer, Liam P; Schelter, Eric J; Boncella, James M; Yang, Ping; Gsula, Robyn L; Scott, Brian L et al.
Partner: UNT Libraries Government Documents Department


Description: ES11: the 23rd Annual Workshop on Electronic Structure Methods was held from June 6-9, 2011 at the University of Pennsylvania. The local organizing committee (see Section II) led by PI Andrew M. Rappe supervised the organization of the conference, before, during, and after the meeting itself. The national organizing committee set the technical program of talks, and provided support and advice in various ways. The conference was well-attended (see Section III). An important feature of this conference was a series of panel discussions (see Section IV) to discuss the field of electronic structure and to set new directions. The technical program was of extraordinarily high quality (see Section V). The host institution, the University of Pennsylvania, provided a supportive environment for this meeting (see Section VI).
Date: August 31, 2011
Creator: Rappe, Andrew M.
Partner: UNT Libraries Government Documents Department

ES12; The 24th Annual Workshop on Recent Developments in Electronic Structure Theory

Description: ES12: The 24th Annual Workshop on Recent Developments in Electronic Structure Theory was held June 5-8, 2012 at Wake Forest University in Winston-Salem, NC 27109. The program consisted of 24 oral presentations, 70 posters, and 2 panel discussions. The attendance of the Workshop was comparable to or larger than previous workshops and participation was impressively diverse. The 136 participants came from all over the world and included undergraduate students, graduate students, postdoctoral researchers, and senior scientists. The general assessment of the Workshop was extremely positive in terms of the high level of scientific presentations and discussions, and in terms of the schedule, accommodations, and affordability of the meeting.
Date: June 29, 2012
Creator: Holzwarth, Natalie; Thonhauser, Timo & Salam, Akbar
Partner: UNT Libraries Government Documents Department

Massively parallel full configuration interaction. Benchmark electronic structure calculations on the Intel Touchstone Delta

Description: We describe an implementation of the benchmark ab initio electronic structure full configuration interaction model on the Intel Touchstone Delta. Its performance is demonstrated with several calculations, the largest of which (95 million configurations, 418 million determinants) is the largest full-CI calculation yet completed. The feasibility of calculations with over one billion configurations is discussed. A sustained computation rate in excess of 4 GFLOP/s on 512 processors is achieved, with an average aggregate communication rate of 155 Mbytes/s. Data-compression techniques and a modified diagonalization method were required to minimize I/O. The object-oriented design has increased portability and provides the distinction between local and non-local data essential for use of a distributed-data model.
Date: October 1, 1994
Creator: Harrison, R. J. & Stahlberg, E. A.
Partner: UNT Libraries Government Documents Department

Application of soft x-ray appearance potential spectroscopy to light lanthanides, 4d transition metals, and insulators

Description: Evaporated films of La, Ce, Yb, Y, Ag--Mn(5 percent), KCl, MnF$sub 2$, CsCl and LaF$sub 3$ were studied using the soft x-ray appearance potential spectroscopy (SXAPS) technique. Studies were also made of bulk polycrystalline samples of Y, Zr, Nb, and Mo. The results are discussed in terms of existing SXAPS theories. Several similarities between soft x-ray absorption (SXA) data and the SXAPS results are discussed, and it is shown that the SXA data can aid in the interpretation of SXAPS spectra when using the well-known self-convolution model. In this approximation the absorption coefficient, $alpha$(E), is substituted for the density of states, N(E-E/sub c/) $Yields$ $alpha$(E). For more localized excitations, a convolution of $alpha$(E) with bremsstrahlung isochromat data, based on Wendin's two density of states formalism is used to predict SNAPS results. (auth)
Date: October 1, 1975
Creator: Smith, R. J.
Partner: UNT Libraries Government Documents Department

Determination of the electronic structure of bilayer graphene from infrared spectroscopy results

Description: We present an experimental study of the infrared conductivity, transmission, and reflection of a gated bilayer graphene and their theoretical analysis within the Slonczewski-Weiss-McClure (SWMc) model. The infrared response is shown to be governed by the interplay of the interband and the intraband transitions among the four bands of the bilayer. The position of the main conductivity peak at thecharge-neutrality point is determined by the interlayer tunneling frequency. The shift of this peak as a function of the gate voltage gives information about less known parameters of the SWMc model such as those responsible for the electron-hole and sublattice asymmetries. These parameter values are shown to be consistent with recent electronic structure calculations for the bilayer graphene and the SWMc parameters commonly used for the bulk graphite.
Date: November 12, 2008
Creator: Zhang, L. M.; Li, Z. Q.; Basov, D. N.; Fogler, M. M.; Hao, Z. & Martin, Michael C.
Partner: UNT Libraries Government Documents Department

Electronic structure and conductivity of nanocomposite metal (Au,Ag,Cu,Mo)-containing amorphous carbon films

Description: In this work, we study the influence of the incorporation of different metals (Me = Au, Ag, Cu, Mo) on the electronic structure of amorphous carbon (a-C:Me) films. The films were produced at room temperature using a novel pulsed dual-cathode arc deposition technique. Compositional analysis was performed with secondary neutral mass spectroscopy whereas X-ray diffraction was used to identify the formation of metal nanoclusters in the carbon matrix. The metal content incorporated in the nanocomposite films induces a drastic increase in the conductivity, in parallel with a decrease in the band gap corrected from Urbach energy. The electronic structure as a function of the Me content has been monitored by x-ray absorption near edge structure (XANES) at the C K-edge. XANES showed that the C host matrix has a dominant graphitic character and that it is not affected significantly by the incorporation of metal impurities, except for the case of Mo, where the modifications in the lineshape spectra indicated the formation of a carbide phase. Subtle modifications of the spectral lineshape are discussed in terms of nanocomposite formation.
Date: May 14, 2008
Creator: Endrino, Jose L.; Horwat, David; Gago, Raul; Andersson, Joakim; Liu, Y.S.; Guo, Jinghua et al.
Partner: UNT Libraries Government Documents Department


Description: The metal overlayer system c(10x2)Ag/Cu(001) was studied at coverages near one monolayer with angle-resolved photoemission. The observed spectroscopic features indicate a two-dimensional d-band electronic structure that can be interpreted using a model with planar, hexagonal symmetry in which crystal field effects dominate over spin-orbit effects.
Date: May 1, 1985
Creator: Tobin, J. G.; Robey, S. W. & Shirley, D. A.
Partner: UNT Libraries Government Documents Department

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

Description: Measurements of the total ion yield (TIY) x-ray absorption spectrum (XAS) of liquid water by Wilson et al. (2002 J. Phys.: Condens. Matter 14 L221 and 2001 J. Phys. Chem. B 105 3346) have been revisited in light of new experimental and theoretical efforts by our group. Previously, the TIY spectrum was interpreted as a distinct measure of the electronic structure of the liquid water surface. However, our new results indicate that the previously obtained spectrum may have suffered from as yet unidentified experimental artifacts. Although computational results indicate that the liquid water surface should exhibit a TIY-XAS that is fundamentally distinguishable from the bulk liquid XAS, the new experimental results suggest that the observable TIY-XAS is actually nearly identical in appearance to the total electron yield (TEY-)XAS, which is a bulk probe. This surprising similarity between the observed TIY-XAS and TEY-XAS likely results from large contributions from x-ray induced electron stimulated desorption of ions, and does not necessarily indicate that the electronic structure of the bulk liquid and liquid surface are identical.
Date: February 16, 2008
Creator: Saykally, Richard J; Cappa, Chris D.; Smith, Jared D.; Wilson, Kevin R. & Saykally, Richard J.
Partner: UNT Libraries Government Documents Department

Evidence for Subshell at Z = 96

Description: The evidence is decisive that major nuclear shells are completed at 82 protons and 126 neutrons (both represented by the nuclide Pb{sup 208}) and these, along with major shells at 82 neutrons and certain lower nucleon numbers (N or Z = 20, 28, 50), are well explained by the strong spin orbit coupling model of Mayer and Haxel, Jensen, and Suess. This model suggests the filling of quantum states at certain intermediate points, and there is an accumulating amount of evidence that such 'sub shells' are also discernible, for example, at Z = 58 and Z = 64. The evidence from alpha radioactivity, both (1) the effect of the nuclear radius shrinkage on the relationship between energy and half-life and (2) the discontinuities in the plots of energy vs. mass number at constant Z, gives a striking indication of the closing of major shells at Z = 82 and N = 126. Application of these sensitive criteria as tests for the much smaller 'subshell' effects in the regions Z > 82 and N > 126 leads to some evidence for such a subshell at Z = 96 (curium).
Date: September 3, 1953
Creator: Seaborg, Glenn T.
Partner: UNT Libraries Government Documents Department

Electronic Structure and Transport in Magnetic Multilayers

Description: ORNL assisted Seagate Recording Heads Operations in the development of CIPS pin Valves for application as read sensors in hard disk drives. Personnel at ORNL were W. H. Butler and Xiaoguang Zhang. Dr. Olle Heinonen from Seagate RHO also participated. ORNL provided codes and materials parameters that were used by Seagate to model CIP GMR in their heads. The objectives were to: (1) develop a linearized Boltzmann transport code for describing CIP GMR based on realistic models of the band structure and interfaces in materials in CIP spin valves in disk drive heads; (2) calculate the materials parameters needed as inputs to the Boltzmann code; and (3) transfer the technology to Seagate Recording Heads.
Date: February 18, 2008
Partner: UNT Libraries Government Documents Department

Linear scaling 3D fragment method for large-scale electronic structure calculations

Description: We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39% of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N{sup 3}) methods, and the potential for petascale computation using the LS3DF method.
Date: July 11, 2008
Creator: Wang, Lin-Wang; Wang, Lin-Wang; Lee, Byounghak; Shan, HongZhang; Zhao, Zhengji; Meza, Juan et al.
Partner: UNT Libraries Government Documents Department

First principles calculations of the effect of Pt on NiAl surfaceenergy and the site preference of Pt

Description: Pt-modified NiAl is widely used as a coating material in industry. In this study, the surface energies of NiAl with and without Pt are investigated using first-principles calculations. The presence of Pt in NiAl takes the surface electronic states to higher energies, resulting in an increased surface energy, which explains some of the beneficial effects of Pt on the oxidation resistance of NiAl. The electronic structure of NiAl-Pt alloys is also analyzed in terms of the site preference of Pt in NiAl. Results show that Pt bonds strongly to Al, giving its site preference on the Ni site.
Date: March 8, 2007
Creator: Yu, Rong & Hou, Peggy Y.
Partner: UNT Libraries Government Documents Department

Electronic structure of cobalt nanocrystals suspended inliquid

Description: The electronic structure of cobalt nanocrystals suspended in liquid as a function of size has been investigated using in-situ x-ray absorption and emission spectroscopy. A sharp absorption peak associated with the ligand molecules is found that increases in intensity upon reducing the nanocrystal size. X-ray Raman features due to d-d and to charge-transfer excitations of ligand molecules are identified. The study reveals the local symmetry of the surface of {var_epsilon}-Co phase nanocrystals, which originates from a dynamic interaction between Co nanocrystals and surfactant + solvent molecules.
Date: July 16, 2007
Creator: Liu, Hongjian; Guo, Jinghua; Yin, Yadong; Augustsson, Andreas; Dong, Chungli; Nordgren, Joseph et al.
Partner: UNT Libraries Government Documents Department

Does complex absorption behavior leading to conditioning and damage in KDP/DKDP reflect the electronic structure of initiators?

Description: Currently, most of our thinking about the defects responsible for initiating laser damage considers them as featureless absorbers. However, an increasing body of evidence, particularly involving multi-wavelength irradiation, suggests electronic structure of damage initiators is important in determining both initiation and conditioning behaviors in KDP. The effective absorption coefficient of energy under multi-wavelength irradiation cannot be accounted for by a structureless absorber, but is consistent with an initiator with a multi-level structure. We outline the evidence and assess the ability of such a simple multi-level model to explain these and other experimentally observed behaviors.
Date: October 24, 2007
Creator: Feit, M D; DeMange, P P; Negres, R A; Rubenchik, A M & Demos, S G
Partner: UNT Libraries Government Documents Department

Capabilities for Testing the Electronic Configuration in Pu

Description: The benchmarking of theoretical modeling is crucial to the ultimate determination of the nature of the electronic structure of Pu. Examples of experimental techniques used for cross checking state of the art calculations will be given.
Date: November 8, 2006
Creator: Tobin, J G; Soderlind, P; Landa, A; Moore, K T; Schwartz, A J; Chung, B W et al.
Partner: UNT Libraries Government Documents Department