Upgrades To Nrlmol Code,
2013
University of Texas at El Paso
Upgrades To Nrlmol Code, Luis Basurto
Open Access Theses & Dissertations
This project consists of performing upgrades to the massively parallel NRLMOL electronic structure code in order to enhance its performance by increasing its flexibility by: a) Utilizing dynamically allocated arrays, b) Executing in a parallel environment sections of the program that were previously executed in a serial mode, c) Exploring simultaneous concurrent executions of the program through the use of an already existing MPI environment; thus enabling the simulation of larger systems than it is currently capable of performing. Also developed was a graphical user interface that will allow less experienced users to start performing electronic structure calculations by aiding …
The Propagation Of Light Through Dark Matter,
2013
University of Puget Sound
The Propagation Of Light Through Dark Matter, Audrey Kvam
Summer Research
A concordance of observations indicates that around 80% of the matter in the universe is some unknown dark matter. This dark matter could be comprised of a single structureless particle, but much richer theories exist. Signals from the DAMA, CoGeNT, and CDMS-II dark matter detectors along with the non-observation of dark matter by other detectors motivate theories of composite dark matter along with a “dark” electromagnetic sector. The composite models propose baryon-like or atom-like dark matter. If photons kinetically mix with the “dark” photons, then light traveling through dark matter will experience dispersion. We expect the dispersion to be approximated …
Adsorption Of Tcnqh-Functionalized Quinonoid Zwitterions On Gold And Graphene: Evidence For Dominant Intermolecular Interactions+,
2013
University of Nebraska-Lincoln
Adsorption Of Tcnqh-Functionalized Quinonoid Zwitterions On Gold And Graphene: Evidence For Dominant Intermolecular Interactions+, Lingmei Kong, Lucie Routaboul, Pierre Braunstein, Hong-Gi Park, Jaewu Choi, John P. Colon Cordova, E Vega, Luis G. Rosa, Bernard Doudin, Peter A. Dowben
Peter Dowben Publications
We experimentally investigate the electronic structure of the strongly dipolar, quinonoid-type molecule obtained by TCNQH-functionalization (TCNQH = (NC)2CC6H4CH(CN)2) of (6Z)-4-(butylamino)-6-(butyliminio)- 3-oxocyclohexa-1,4-dien-1-olate C6H2(...NHR)2(...O)2 (where R = n-C4H9) to be very similar after deposition from solution on either graphene or gold substrates. These zwitterion adsorbate thin films form structures that are distinct from those formed by related quinonoid molecules previously studied. We argue that adsorbate–adsorbate interactions dominate and lead to a Stranski–Krastanov ‘island growth’ mechanism.
Comment On "Density And Physical Current Density Functional Theory",
2013
Ningbo University
Comment On "Density And Physical Current Density Functional Theory", Xiao-Yin Pan, Viraht Sahni
Publications and Research
In this letter to the editor, the authors comment on an earlier article they had published, "Density and Physical Current Density Functional Theory" (Pan, X.-Y. and Sahni, V. (2010), Density and physical current density functional theory. Int. J. Quantum Chem., 110: 2833–2843. doi: 10.1002/qua.22862).
Search For Spin-Polarized Photoemission From Gaas Using Light With Orbital Angular Momentum,
2013
University of Nebraska - Lincoln
Search For Spin-Polarized Photoemission From Gaas Using Light With Orbital Angular Momentum, Nathan B. Clayburn, J. L. Mccarter, J. M. Dreiling, M. Poelker, D. M. Ryan, Timothy J. Gay
Timothy J. Gay Publications
Laser light with photon energy near the band gap of GaAs and in Laguerre-Gaussian modes with different amounts of orbital angular momentum was used to produce photoemission from unstrained GaAs. The degree of electron spin polarization was measured using a micro-Mott polarimeter and found to be consistent with zero with an upper limit of ∼3% for light with up to ±5h of orbital angular momentum. In contrast, the degree of spin polarization of 32.3 ± 1.4% using circularly polarized laser light at the as the same wavelength, which is typical for bulk GaAs photocathodes.
Threshold Alignment Reversal And Circularly Polarized Fluorescence In Rotationally Resolved H2,
2013
Fort Hays State University
Threshold Alignment Reversal And Circularly Polarized Fluorescence In Rotationally Resolved H2, Jack W. Maseberg, Klaus Bartschat, Timothy J. Gay
Timothy J. Gay Publications
Using H2 and D2 targets, we have measured the polarization of Fulcher-band fluorescence resulting from spin-polarized electron-impact excitation of vibrationally and rotationally resolved d 3Πu→ a 3 ∑g+ transitions for incident electron energies from 14.3 to 28.5 eV. Near threshold, the linear polarization P1 descends from positive values through zero to negative values, indicating a dynamic production of MN = 0 states. The circular polarization P3 is measured to be nonzero, indicating the orientation of rotationally resolved molecular states. For Q-branch transitions, P3 is consistent with theory based …
Compact Inline Optical Electron Polarimeter,
2013
University of Nebraska
Compact Inline Optical Electron Polarimeter, Munir Pirbhai, D. M. Ryan, G. Richards, Timothy J. Gay
Timothy J. Gay Publications
A compact optical electron polarimeter using a helium target is described. It offers a maximum fluorescence detection efficiency of ∼20 Hz/nA, which is an order of magnitude higher than that of earlier designs. With an argon target, this device is expected to have a polarimetric figure-of-merit of 270 Hz/nA. By relying on a magnetic field to guide a longitudinally spin-polarized electron beam, the present instrument employs fewer electrodes. It also uses a commercially available integrated photon counting module. These features allow it to occupy a smaller volume and make it easier to operate.
Two Novel Approaches For Electron Beam Polarization From Unstrained Gaas,
2013
University of Virginia
Two Novel Approaches For Electron Beam Polarization From Unstrained Gaas, James L. Mccarter, Nathan B. Clayburn, J. M. Dreiling, Timothy J. Gay, Dominic M. Ryan, John Hansknecht, Matt Poelker, Andrei Afanasev, Ara Kechiantz
Timothy J. Gay Publications
Two novel approaches to producing highly-polarized electron beams from unstrained GaAs were tested using a micro-Mott polarimeter. Based on a suggestion by Nakanishi [1]], twophoton photoemission with 1560 nm light was used with photocathodes of varying thickness: 625m, 0.32m, and 0.18m. For each of these photocathodes, the degree of spin polarization of the photoemitted beam was less than 50%. Polarization via two-photon absorption was highest from the thinnest photocathode sample and close to that obtained from one-photon absorption (using 778 nm light), with values 40.3±1.0% and 42.6±1.0%, respectively. The second attempt to produce highly-polarized electrons used one-photon emission with 778 …
Changing Molecular Band Offsets In Polymer Blends
Of (P3ht/P(Vdf–Trfe)) Poly(3-Hexylthiophene) And
Poly(Vinylidene Fluoride With Trifluoroethylene) Due
To Ferroelectric Poling,
2013
University of Puerto Rico-Humacao, University of Puerto Rico-Rio Piedras
Changing Molecular Band Offsets In Polymer Blends Of (P3ht/P(Vdf–Trfe)) Poly(3-Hexylthiophene) And Poly(Vinylidene Fluoride With Trifluoroethylene) Due To Ferroelectric Poling, Freddy Wong, Godohaldo Perez, Manuel Bonilla, Juan A. Colon-Santana, Xin Zhang, Pankaj Sharma, Alexei Gruverman, Peter A. Dowben, Luis G. Rosa
Peter Dowben Publications
Photoelectron emission and inverse photoemission spectroscopy studies of polymer blends of poly(vinylidene fluoride (70%) – trifluoroethylene (30%)) P(VDF–TrFE 70 : 30) and regio-regular poly(3- hexylthiophene) (P3HT) provide evidence of changes in the molecular band offsets as a result of changes in the ferroelectric polarization in P(VDF–TrFE). Investigation of the blends with higher concentrations of the semiconducting P3HT component revealed that the organic semiconductor component of the blend dominates the electronic structure in the vicinity of the chemical potential. Specifically, the states of P3HT at the conduction band minimum and valence band maximum fall within the HOMO–LUMO gap of the dielectric …
Induced Magneto-Electric Coupling In Ferroelectric/Ferromagnetic Heterostructures,
2013
Indiana University-Purdue University-Indianapolis
Induced Magneto-Electric Coupling In Ferroelectric/Ferromagnetic Heterostructures, Jeffery Carvell, Ruihua Cheng, Peter A. Dowben, Q Yang
Peter Dowben Publications
Using an external magnetic field, we have demonstrated room temperature control of the electric polarization of a ferroelectric polymer, polyvinylidene fluoride (PVDF), in an artificial multiferroic structure. For ferroelectric PVDF polymer thin films in an iron-PVDF-iron heterostructure, both the ferroelectric coercivity and polarization display a hysteresis dependence on the external magnetic field. We also find that the thickness of the PVDF layer has an effect on the magnetoelectric coupling in our samples. We observe a giant magnetoelectric coupling with values as large as 3700 V/cm Oe to 41700 V/cm Oe.
Magnetoelectric Coupling At The Euo/Batio3 Interface,
2013
University of Nebraska-Lincoln
Magnetoelectric Coupling At The Euo/Batio3 Interface, Shi Cao, P Liu, Jinke Tang, Haidong Lu, C W. Bark, Sangjin Ryu, Chang-Beom Eom, Alexei Gruverman, Peter A. Dowben
Peter Dowben Publications
Magnetization modulation by ferroelectric polarization switching is reported for the ferromagnetic-ferroelectric EuO/BaTiO3heterostructure. The value of the magnetization critical exponent β is consistent with the expected Heisenberg-like ferromagnetism of EuO and reported Curie temperature. The critical exponent is seen to decrease with increased magnetic coupling. The results are discussed in the context of data obtained earlier for epitaxial La0.67Sr0.33MnO3/BaTiO3 heterostructures, where magnetization increases and critical exponent b also declines with ferroelectric polarization pointing away from ferromagnetic layer. The observed similarity between two systems illustrates an importance of charge doping in magnetoelectric coupling, …
Experimental Generation And Manipulation Of Quantum Squeezed Vacuum Via Polarization Self-Rotation In Rb Vapor,
2013
College of William & Mary - Arts & Sciences
Experimental Generation And Manipulation Of Quantum Squeezed Vacuum Via Polarization Self-Rotation In Rb Vapor, Travis Scott Horrom
Dissertations, Theses, and Masters Projects
Nonclassical states of light are of increasing interest due to their applications in the emerging field of quantum information processing and communication. Squeezed light is such a state of the electromagnetic field in which the quantum noise properties are altered compared with those of coherent light. Squeezed light and squeezed vacuum states are potentially useful for quantum information protocols as well as optical measurements, where sensitivities can be limited by quantum noise. We experimentally study a source of squeezed vacuum resulting from the interaction of near-resonant light with both cold and hot Rb atoms via the nonlinear polarization self-rotation effect …
On The Treatment Of Lumo Energies For Their Use As Descriptors,
2013
University of Nebraska-Lincoln
On The Treatment Of Lumo Energies For Their Use As Descriptors, Paul Burrow, Alberto Modelli
Paul Burrow Publications
Calculated energies of lowest unoccupied molecular orbitals (LUMOs) are frequently employed as descriptors in studies of quantitative structure–activity relationships and linear free energy relationships involving electron transfer. However, the quantum chemical programs with which these are carried out, whether Hartree–Fock or density functional theory, do not treat orbitals of different character, for example, C=C π* and C-Cl σ*, consistently, nor is there consistency among different families of compounds. These problems can be ameliorated with the use of the experimental equivalent of the LUMO energy, the vertical attachment energy (VAE), or by shifting and scaling LUMO energies to a training set …
Domain Wall Roughness And Creep In Nanoscale Crystalline Ferroelectric
Polymers,
2013
University of Nebraska–Lincoln
Domain Wall Roughness And Creep In Nanoscale Crystalline Ferroelectric Polymers, Zhengguo Xiao, Shashi Poddar, Stephen Ducharme, X. Hong
Stephen Ducharme Publications
We report piezo-response force microscopy studies of the static and dynamic properties of domain walls (DWs) in 11 to 36 nm thick films of crystalline ferroelectric poly(vinylidene-fluoride-trifluorethylene). The DW roughness exponent ζ ranges from 0.39 to 0.48 and the DW creep exponent µ varies from 0.20 to 0.28, revealing an unexpected effective dimensionality of ~1.5 that is independent of film thickness. Our results suggest predominantly 2D ferroelectricity in the layered polymer and we attribute the fractal dimensionality to DW deroughening due to the correlations between the in-plane and out-of-plane polarization, an effect that can be exploited to achieve high lateral …
Rhodizonic Acid On Noble Metals: Surface Reactivity And Coordination Chemistry,
2013
University of Nebraska-Lincoln
Rhodizonic Acid On Noble Metals: Surface Reactivity And Coordination Chemistry, Donna A. Kunkel, James Hooper, Scott Simpson, Sumit Beniwal, Katie L. Morrow, Douglas C. Smith, Kimberly Cousins, Stephen Ducharme, Eva Zurek, Axel Enders
Stephen Ducharme Publications
A study of the two-dimensional crystallization of rhodizonic acid on the crystalline surfaces of gold and copper is presented. Rhodizonic acid, a cyclic oxocarbon related to the ferroelectric croconic acid and the antiferroelectric squaric acid, has not been synthesized in bulk crystalline form yet. Capitalizing on surface-assisted molecular self-assembly, a two-dimensional analogue to the well-known solution-based coordination chemistry, two-dimensional structures of rhodizonic acid were stabilized under ultrahigh vacuum on Au(111) and Cu(111) surfaces. Scanning tunneling microscopy, coupled with first-principles calculations, reveals that on the less reactive Au surface, extended two-dimensional islands of rhodizonic acid are formed, in which the molecules …
Infrared Phonon Modes In Multiferroic Single-Crystal Fete2o5br,
2013
University of Florida
Infrared Phonon Modes In Multiferroic Single-Crystal Fete2o5br, K. H. Miller, X. S. Xu, H. Berger, V. Cracium, Xiaoxiang Xi, C. Martin, G. L. Carr, D. B. Tanner
Xiaoshan Xu Papers
Reflection and transmission as a function of temperature (7–300 K and 5–300 K respectively) have been measured on single crystals of the multiferroic compound FeTe2O5Br utilizing light spanning from the far infrared to the visible. The complex dielectric function and other optical properties were obtained via Kramers-Kronig analysis and by fits to a Drude-Lortentz model. Analysis of the anisotropic excitation spectra via Drude-Lorentz fitting and lattice dynamical calculations have led to the observation of 43 of the 53 modes predicted along the b axis of the monoclinic cell. The phonon response parallel to the a and …
Growth Diagram Of La0.7sr0.3mno3 Thin Films Using Pulsed Laser Deposition,
2013
University of Tennessee, Knoxville
Growth Diagram Of La0.7sr0.3mno3 Thin Films Using Pulsed Laser Deposition, Hangwen Guo, Dali Sun, Wenbin Wang, Zheng Gai, Ivan Kravchenko, Jian Shao, Lu Jiang, Thomas Z. Ward, Paul C. Snijders, Lifeng Yin, Jian Shao, Xiaoshan Xu
Xiaoshan Xu Papers
An experimental study was conducted on controlling the growth mode of La0.7Sr0.3MnO3 thin films on SrTiO3 substrates using pulsed laser deposition (PLD) by tuning growth temperature, pressure, and laser fluence. Different thin film morphology, crystallinity, and stoichiometry have been observed depending on growth parameters. To understand the microscopic origin, the adatom nucleation, step advance processes, and their relationship to film growth were theoretically analyzed and a growth diagram was constructed. Three boundaries between highly and poorly crystallized growth, 2D and 3D growth, stoichiometric and non-stoichiometric growth were identified in the growth diagram. A good …
Analytic Description Of Elastic Electron-Atom Scattering In An Elliptically Polarized Laser Field,
2013
University of Nebraska-Lincoln
Analytic Description Of Elastic Electron-Atom Scattering In An Elliptically Polarized Laser Field, A. V. Flegel, M. V. Frolov, N. L. Manakov, Anthony F. Starace, A. N. Zheltukhin
Anthony F. Starace Publications
An analytic description of laser-assisted electron-atom scattering (LAES) in an elliptically polarized field is presented using time-dependent effective range (TDER) theory to treat both electron-laser and electron-atom interactions nonperturbatively. Closed-form formulas describing plateau features in LAES spectra are derived quantum mechanically in the low-frequency limit. These formulas provide an analytic explanation for key features of the LAES differential cross section. For the low-energy region of the LAES spectrum, our result generalizes the Kroll-Watson formula to the case of elliptic polarization. For the high-energy (rescattering) plateau in the LAES spectrum, our result generalizes prior results for a linearly polarized field valid …
Measurement Of Transparency Ratios For Protons From Short-Range Correlated Pairs,
2013
Old Dominion University
Measurement Of Transparency Ratios For Protons From Short-Range Correlated Pairs, Clas Collaboration, L. B. Weinstein, K. P. Adhikari, M. J. Amaryan, H. Baghdasaryan, G. E. Dodge, C. E. Hyde, S. E. Kuhn, M. Mayer, H. Seradaryan
Physics Faculty Publications
Nuclear transparency, Tp(A), is a measure of the average probability for a struck proton to escape the nucleus without significant re-interaction. Previously, nuclear transparencies were extracted for quasi-elastic A(e,e′p) knockout of protons with momentum below the Fermi momentum, where the spectral functions are well known. In this Letter we extract a novel observable, the transparency ratio, Tp(A)/Tp(12C), for knockout of high-missing-momentum protons from the breakup of short-range correlated pairs (2N-SRC) in Al, Fe and Pb nuclei relative to C. The ratios were measured at momentum transfer Q2 ⩾1.5(GeV/c)2 and x …
Invisibility: A Mathematical Perspective,
2013
Claremont McKenna College
Invisibility: A Mathematical Perspective, Austin G. Gomez
CMC Senior Theses
The concept of rendering an object invisible, once considered unfathomable, can now be deemed achievable using artificial metamaterials. The ability for these advanced structures to refract waves in the negative direction has sparked creativity for future applications. Manipulating electromagnetic waves of all frequencies around an object requires precise and unique parameters, which are calculated from various mathemat- ical laws and equations. We explore the possible interpretations of these parameters and how they are implemented towards the construction of a suitable metamaterial. If carried out correctly, the wave will exit the metamaterial exhibiting the same behavior as when it had entered. …
