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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

es11_Rappe_final_report_DOE.pdf

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

Energy gap structure and tunneling characteristics of layered superconductors

Description: The authors have analyzed the energy gaps and density-of-states (DOS) of layered superconductors with two inequivalent layers in a unit cell along the c-axis. In the physically interesting parameter range where the interlayer hopping strengths of the quasiparticles are comparable to the critical temperature, the peaks in the DOS curve do not correspond to the order parameters (OP`s) of each layer, but depend on the OP`s and the interlayer hopping strengths in a complex manner. In contrast to a BCS superconductor, the DOS of layered systems have logarithmic singularities. The simulated tunneling characteristics bear close resemblance to experimental results.
Date: June 1, 1993
Creator: Liu, S.H. & Klemm, R.A.
Partner: UNT Libraries Government Documents Department

The n-particle picture and the calculation of the electronic structure of atoms, molecules, and solids

Description: The works referred to above indicate the usefulness of viewing an N-particle system from a higher-dimensional perspective. In doing so, one should attempt to strike a balance between conceptual clarity and computational efficiency, which mitigates against considering calculations in 3n-dimensional space except for rather small values of n. It appears that such a procedure may be profitably employed if a system of N particles were to be considered as consisting of a collection of units or sets, (I{sub k}), each containing n{sub k} particles so that {Sigma}{sub k} n{sub k} = N. The resulting problem associated with these sets of particles that interact with one another is obviously formally identical to the original one. However, it possesses the formal advantage of allowing, in principle, the systematic approach to an exact solution by treating the entire system as a single unit. The operative words here are in principle, as practical applications do not seem to be possible but for the smallest number of particles in a unit, say n = 2 or n = 3. However, in such an implementation, the interparticle correlation is treated directly and explicitly within a unit, resulting in a more accurate treatment of the system the larger the number of particle in a unit.
Date: August 1, 1997
Creator: Gonis, A.; Turchi, P.E.A.; Schulthess, T.C. & Ek, J. van
Partner: UNT Libraries Government Documents Department

Effects of stacking faults on the electronic structures of quantum rods

Description: Atomistic semiempirical pseudopotential method is used to study the effects of stacking faults in a wurtzite structure quantum rod. It is found that a single stacking fault can cause a 10-50 meV change in the conduction state eigen energy, and a localization in the electron wave function. However, the effects on the hole eigen energies and wave functions are very small.
Date: March 30, 2004
Creator: Wang, Lin-Wang
Partner: UNT Libraries Government Documents Department

Atomic Structure and Properties of Extended Defects in Silicon

Description: The Z-contrast technique represents a new approach to high-resolution electron microscopy allowing for the first time incoherent imaging of materials on the atomic scale. The key advantages of the technique, an intrinsically higher resolution limit and directly interpretable, compositionally sensitive imaging, allow a new level of insight into the atomic configurations of extended defects in silicon. This experimental technique has been combined with theoretical calculations (a combination of first principles, tight binding, and classical methods) to extend this level of insight by obtaining the energetic and electronic structure of the defects.
Date: October 15, 1998
Creator: Buczko, R.; Chisholm, M.F.; Kaplan, T.; Maiti, A.; Mostoller, M.; Pantelides, S.T. et al.
Partner: UNT Libraries Government Documents Department

A brief comparison between grid based real space algorithms andspectrum algorithms for electronic structure calculations

Description: Quantum mechanical ab initio calculation constitutes the biggest portion of the computer time in material science and chemical science simulations. As a computer center like NERSC, to better serve these communities, it will be very useful to have a prediction for the future trends of ab initio calculations in these areas. Such prediction can help us to decide what future computer architecture can be most useful for these communities, and what should be emphasized on in future supercomputer procurement. As the size of the computer and the size of the simulated physical systems increase, there is a renewed interest in using the real space grid method in electronic structure calculations. This is fueled by two factors. First, it is generally assumed that the real space grid method is more suitable for parallel computation for its limited communication requirement, compared with spectrum method where a global FFT is required. Second, as the size N of the calculated system increases together with the computer power, O(N) scaling approaches become more favorable than the traditional direct O(N{sup 3}) scaling methods. These O(N) methods are usually based on localized orbital in real space, which can be described more naturally by the real space basis. In this report, the author compares the real space methods versus the traditional plane wave (PW) spectrum methods, for their technical pros and cons, and the possible of future trends. For the real space method, the author focuses on the regular grid finite different (FD) method and the finite element (FE) method. These are the methods used mostly in material science simulation. As for chemical science, the predominant methods are still Gaussian basis method, and sometime the atomic orbital basis method. These two basis sets are localized in real space, and there is no indication that their roles in quantum ...
Date: December 1, 2006
Creator: Wang, Lin-Wang
Partner: UNT Libraries Government Documents Department

PetaScale calculations of the electronic structures ofnanostructures with hundreds of thousands of processors

Description: Density functional theory (DFT) is the most widely used ab initio method in material simulations. It accounts for 75% of the NERSC allocation time in the material science category. The DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system. With the advance of the HPC power and new algorithms, DFT can now be used to study thousand atom systems in some limited ways (e.g, a single selfconsistent calculation without atomic relaxation). But there are many problems which either requires much larger systems (e.g, >100,000 atoms), or many total energy calculation steps (e.g. for molecular dynamics or atomic relaxations). Examples include: grain boundary, dislocation energies and atomic structures, impurity transport and clustering in semiconductors, nanostructure growth, electronic structures of nanostructures and their internal electric fields. Due to the O(N{sup 3}) scaling of the conventional DFT algorithms (as implemented in codes like Qbox, Paratec, Petots), these problems are beyond the reach even for petascale computers. As the proposed petascale computers might have millions of processors, new computational paradigms and algorithms are needed to solve the above large scale problems. In particular, O(N) scaling algorithms with parallelization capability up to millions of processors are needed. For a large material science problem, a natural approach to achieve this goal is by divide-and-conquer method: to spatially divide the system into many small pieces, and solve each piece by a small local group of processors. This solves the O(N) scaling and the parallelization problem at the same time. However, the challenge of this approach is for how to divide the system into small pieces and how to patch them up without the trace of the spatial division. Here, we present a linear scaling 3 dimensional fragment (LS3DF) method which uses a novel ...
Date: April 1, 2006
Creator: Wang, Lin-Wang; Zhao, Zhengji & Meza, Juan
Partner: UNT Libraries Government Documents Department