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Final Report Fermionic Symmetries and Self consistent Shell Model

Description: In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with "anomoulous" magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them.The importance of a self consistent shell model was emphasized.
Date: November 7, 2008
Creator: Zamick, Larry
Partner: UNT Libraries Government Documents Department

Immiscibility in the Fe3O4-FeCr2O4 Spinel Binary

Description: A recent thermodynamic model of mixing in spinel binaries, based on changes in cation disordering (x) between tetrahedral and octahedral sites, is investigated for applicability to the Fe{sub 3}O{sub 4}-FeCr{sub 2}O{sub 4} system under conditions where incomplete mixing occurs. Poor agreement with measured consolute solution temperature and solvus is attributed to neglect of: (1) ordering of magnetic moments of cations in the tetrahedral sublattice antiparallel to the moments of those in the octahedral sublattice and (2) pair-wise electron hopping between octahedral site Fe{sup 3+} and Fe{sup 2+} ions. Disordering free energies ({Delta}G{sub D}), from which free energies of mixing are calculated, are modeled by {Delta}G{sub D} = {alpha}{chi} + {beta}{chi}{sup 2} - T(S{sub c} + {chi}{sigma}{sub el} + {gamma}{chi}{sigma}{sup mag}) where the previously-neglected effects are accommodated by: (1) adding a non-configurational entropy term to provide coupling between cation disordering and magnetic ordering and (2) revising the configurational entropy (S{sub c}) analysis. Applying the constraint {alpha} = -(2/3){beta} and regressing the existing database for Fe{sup 2+} ion disorder in Fe{sub 3}O{sub 4} gives: {beta} = -31,020 {+-} 1050 J mol{sup -1}, {sigma}{sub el}/R = -0.730 {+-} 0.081 and {gamma}, the coupling parameter between cation disordering and magnetic ordering, = -0.664 {+-} 0.075. The revised mixing model predicts a consolute solution temperature (T{sub cs}) = 600 C and a solvus at 500 C of n = 0.05 and 0.70 for the Fe(Fe{sub 1-n}Cr{sub n}){sub 2}O{sub 4} spinel binary.
Date: March 20, 2003
Creator: Ziemniak, S.E. & Castelli, R.A.
Partner: UNT Libraries Government Documents Department

The nuclear spins, hyperfine structure separations, and magnetic moments of Cs¹²⁷, Cs¹²⁹, Cs¹³⁰, and Cs¹³²

Description: From abstract: "The nuclear spins, hyperfine structure separations, and magnetic moments of four cesium isotopes have been measured, using an atomic beam magnetic resonance apparatus designed to utilize the low background flop-in method."
Date: 1957
Creator: Shugart, Howard Alan, 1931-2016
Partner: UNT Libraries Government Documents Department

Electrically Controllable Spontaneous Magnetism in Nanoscale Mixed Phase Multiferroics

Description: The emergence of enhanced spontaneous magnetic moments in self-assembled, epitaxial nanostructures of tetragonal (T-phase) and rhombohedral phases (R-phase) of the multiferroic BiFeO{sub 3} system is demonstrated. X-ray magnetic circular dichroism based photoemission electron microscopy (PEEM) was applied to investigate the local nature of this magnetism. We find that the spontaneous magnetization of the R-phase is significantly enhanced above the canted antiferromagnetic moment in the bulk phase, as a consequence of a piezomagnetic coupling to the adjacent T-phase and the epitaxial constraint. Reversible electric field control and manipulation of this magnetic moment at room temperature is shown using a combination of piezoresponse force microscopy and PEEM studies.
Date: August 2, 2010
Creator: He, Q.; Chu, Y. H.; Heron, J. T.; Yang, S. Y.; Wang, C. H.; Kuo, C. Y. et al.
Partner: UNT Libraries Government Documents Department

Model for l/f Flux Noise in SQUIDs and Qubits

Description: We propose a model for 1/f flux noise in superconducting devices (f is frequency). The noise is generated by the magnetic moments of electrons in defect states which they occupy for a wide distribution of times before escaping. A trapped electron occupies one of the two Kramers-degenerate ground states, between which the transition rate is negligible at low temperature. As a result, the magnetic moment orientation is locked. Simulations of the noise produced by a plausible density of randomly oriented defects yield 1/f noise magnitudes in good agreement with experiments.
Date: January 19, 2007
Creator: Koch, Roger H.; DiVincenzo, David P. & Clarke, John
Partner: UNT Libraries Government Documents Department

Synthesis, structure, magnetism, and optical properties of theordered mixed-lanthanide sulfides gamma-LnLn'S3 (Ln=La, Ce; Ln'=Er, Tm,Yb)

Description: {gamma}-LnLn{prime}S{sub 3} (Ln = La, Ce; Ln{prime} = Er, Tm, Yb) have been prepared as dark red to black single crystals by the reaction of the respective lanthanides with sulfur in a Sb{sub 2}S{sub 3} flux at 1000 C. This isotypic series of compounds adopts a layered structure that consists of the smaller lanthanides (Er, Tm, and Yb) bound by sulfide in six- and seven-coordinate environments that are connected together by the larger lanthanides (La and Ce) in eight- and nine-coordinate environments. The layers can be broken down into three distinct one-dimensional substructures containing three crystallographically unique Ln{prime} centers. The first of these is constructed from one-dimensional chains of edge-sharing [Ln{prime}S{sub 7}] monocapped trigonal prisms that are joined to equivalent chains via edge-sharing to yield ribbons. There are parallel chains of [Ln{prime}S{sub 6}] distorted octahedra that are linked to the first ribbons through corner-sharing. These latter units also share corners with a one-dimensional ribbon composed of parallel chains of [Ln{prime}S{sub 6}] polyhedra that edge-share both in the direction of chain propagation and with adjacent identical chains. Magnetic susceptibility measurements show Curie-Weiss behavior from 2 to 300 K with antiferromagnetic coupling, and no evidence for magnetic ordering. The {theta}{sub p} values range from -0.4 to -37.5 K, and spin-frustration may be indicated for the Yb-containing compounds. All compounds show magnetic moments substantially reduced from those calculated for the free ions. The optical band gaps for {gamma}-LaLn{prime}S{sub 3} (Ln{prime} = Er, Tm, Yb) are approximately 1.6 eV, whereas {gamma}-CeLn{prime}S{sub 3} (Ln{prime} = Er, Tm, Yb) are approximately 1.3 eV.
Date: December 12, 2006
Creator: Jin, G.B.; Choi, E.S.; Guertin, R.P.; Brooks, J.S.; Bray, T.H.; Booth, C.H. et al.
Partner: UNT Libraries Government Documents Department

An Alternative Model for Electron Correlation in Pu

Description: Using a density functional theory based approach that treats the 5f electrons relativistically, a Pu electronic structure with zero net magnetic moment is obtained, where the 5f orbital and 5f spin moments cancel each other. By combining the spin and orbital specific densities of states with state, spin and polarization specific transition moments, it is possible to reconstruct the experimentally observed photoemission spectra from Pu. Extrapolating to a spin-resolving Fano configuration, it is shown how this would resolve the extant controversy over Pu electronic structure.
Date: October 23, 2007
Creator: Yu, S; Tobin, J & Soderlind, P
Partner: UNT Libraries Government Documents Department

Theoretical investigations of two Si-based spintronic materials

Description: Two Si-based spintronic materials, a Mn-Si digital ferromagnetic heterostructure ({delta}-layer of Mn doped in Si) with defects and dilutely doped Mn{sub x}Si{sub 1-x} alloy are investigated using a density-functional based approach. We model the heterostructure and alloy with a supercell of 64 atoms and examine several configurations of the Mn atoms. We find that 25% substitutional defects without vacancies in the {delta} layer diminishes half metallicity of the DFH substantially. For the alloy, the magnetic moment M ranges from 1.0-9.0 {mu}{sub B}/unit-cell depending on impurity configuration and concentration. Mn impurities introduce a narrow band of localized states near E{sub F}. These alloys are not half metals though their moments are integer. We explain the substantially different magnetic moments.
Date: August 3, 2007
Creator: Fong, C Y; Snow, R; Shaughnessy, M; Pask, J E & Yang, L H
Partner: UNT Libraries Government Documents Department

Cancellation of spin and orbital magnetic moments in (delta)-Pu: theory

Description: Density functional theory (DFT), in conjunction with the fixed-spin-moment (FSM) method, spin-orbit coupling (SO), and orbital polarization (OP), is shown to retain key features of the conventional DFT treatment of {delta}-Pu while at the same time not producing the substantial net magnetic moments commonly predicted by this theory. It is shown that when a small adjustment of the spin moment (less than 20%) is allowed, a complete spin- and orbital-moment cancellation occurs which results in a zero net magnetic moment in {delta}-Pu. This minor modification, accomplished by the FSM method, is shown to have a very small effect on the calculated total energy as well as the electron density-of-states (DOS). The photoemission spectra (PES), obtained from the DOS of the present model, compares equal or better to measured spectra, than that of two other recent non-magnetic models for {delta}-Pu.
Date: June 23, 2006
Creator: Soderlind, P
Partner: UNT Libraries Government Documents Department

Ab-Initio Study on Plutonium Compounds Pu3M (M=Al, Ga, In), PuNp and Elemental Neptunium

Description: Using spin-polarized relativistic density functional theory the electronic and magnetic structures for the plutonium compounds Pu{sub 3}M(M = Al; Ga; In) and PuNp have been investigated. For the first group of compounds the enhanced hybridization between Pu 5f and p-states of alloying element, as it has been found in spin-polarized calculations, is believed to be the main reason for the higher formation energies obtained in such kind of studies in comparison with the non-spin-polarized case. Also, comparative analysis of the actinides U, Np, Pu, Am, and Cm has been performed based on their electronic and magnetic structure. Some noticeable difference in the calculated magnetic structure was discovered between the actinide with local magnetic moments (Cm) and the actinides (Pu, Am) in which magnetic moments were found only in the calculations.
Date: September 7, 2005
Creator: Kutepov, A L
Partner: UNT Libraries Government Documents Department

Ferromagnetism in GaN: Gd: A density functional theory study

Description: First principle calculations of the electronic structure and magnetic interaction of GaN:Gd have been performed within the Generalized Gradient Approximation (GGA) of the density functional theory (DFT) with the on-site Coulomb energy U taken into account (also referred to as GGA+U). The ferromagnetic p-d coupling is found to be over two orders of magnitude larger than the s-d exchange coupling. The experimental colossal magnetic moments and room temperature ferromagnetism in GaN:Gd reported recently are explained by the interaction of Gd 4f spins via p-d coupling involving holes introduced by intrinsic defects such as Ga vacancies.
Date: February 4, 2008
Creator: Stevenson, Cynthia & Stevenson, Cynthia
Partner: UNT Libraries Government Documents Department

Ferromagnetism and suppression of metallic clusters in Fe implanted ZnO -- a phenomenon related to defects?

Description: We investigated ZnO(0001) single crystals annealed in high vacuum with respect to their magnetic properties and cluster formation tendency after implant-doping with Fe. While metallic Fe cluster formation is suppressed, no evidence for the relevance of the Fe magnetic moment to the observed ferromagnetism was found. The latter along with the cluster suppression is discussed with respect to defects in the ZnO host matrix, since the crystalline quality of the substrates was lowered due to the preparation as observed by x-ray diffraction.
Date: March 12, 2008
Creator: Arenholz, Elke; Zhou, S.; Potzger, K.; Talut, G.; Reuther, H.; Kuepper, K. et al.
Partner: UNT Libraries Government Documents Department

Anisotropic x ray magnetic linear dichroism - Its importance for the analysis of soft x ray spectra of magnetic oxides

Description: Using spectroscopic information for x ray magnetometry and magnetic microscopy requires detailed theoretical understanding of spectral shape and magnitude of dichroism signals. We have shown unambiguously that--contrary to common belief--spectral shape and magnitude of x ray magnetic linear dichroism (XMLD) are not only determined by the relative orientation of magnetic moments and x ray polarization, but also their orientations relative to the crystallographic axes must be taken into account for accurate interpretation of XMLD data.
Date: July 2, 2008
Creator: van der Laan, G. & Arenholz, Elke
Partner: UNT Libraries Government Documents Department

Element-specific study of the temperature dependent magnetization of Co-Mn-Sb thin films

Description: Magnetron sputtered thin Co-Mn-Sb films were investigated with respect to their element-specific magnetic properties. Stoichiometric Co{sub 1}Mn{sub 1}Sb{sub 1} crystallized in the C1{sub b} structure has been predicted to be half-metallic and is therefore of interest for spintronics applications. It should show a characteristic antiferromagnetic coupling of the Mn and Co magnetic moments and a transition temperature T{sub C} of about 480K. Although the observed transition temperature of our 20nm thick Co{sub 32.4}Mn{sub 33.7}Sb{sub 33.8}, Co{sub 37.7}Mn{sub 34.1}Sb{sub 28.2} and Co{sub 43.2}Mn{sub 32.6}Sb{sub 24.2} films is in quite good agreement with the expected value, we found a ferromagnetic coupling of the Mn and Co magnetic moments which indicates that the films do not crystallize in the C1{sub b} structure and are probably not fully spin-polarized. The ratio of the Co and Mn moments does not change up to the transition temperature and the temperature dependence of the magnetic moments can be well described by the mean field theory.
Date: September 30, 2008
Creator: Schmalhorst, J.; Ebke, D.; Meinert, M.; Thomas, A.; Reiss, G. & Arenholz, E.
Partner: UNT Libraries Government Documents Department

Enhanced Magnetization of CuCr2O4 Thin Films by Substrate-Induced Strain

Description: We report the synthesis of epitaxial spinel CuCr{sub 2}O{sub 4} thin films that display enhanced magnetization in excess of 200% of the bulk values when grown on single-crystal (110) MgAl{sub 2}O{sub 4} substrates. Bulk CuCr{sub 2}O{sub 4} is a ferrimagnetic insulator with a net magnetic moment of 0.5 {micro}{sub B} due to its distorted tetragonal unit cell (c/a= 1.29) and frustrated triangular moment configuration. We show that through epitaxial growth and substrate-induced strain, it is possible to tune the magnetic functionality of our films by reducing the tetragonal distortion of the unit cell which effectively decreases the frustration of the magnetic moments allowing for an overall greater net moment.
Date: September 17, 2008
Creator: Iwata, Jodi M.; Chopdekar, Rajesh V.; Wong, Franklin; Nelson-Cheeseman, Brittany B.; Arenholz, Elke & Suzuki, Yuri
Partner: UNT Libraries Government Documents Department

Spin-orbit holds the heavyweight title for Pu and Am: Exchange regains it for Cm

Description: The conclusions of this paper are: (1) The 5f electrons in Cm are near an LS coupling scheme. (2) This coupling scheme allows for a large spin polarization of the 5f electrons, which in turn stabilizes the Cm III crystal structure. (3) Results for Cm show us the recipe for magnetic stabilization of the crystal structure of metals: (A) The metal must be near the itinerant-localized transition where multiple crystal structures have close energies; (B) The metal is just on the magnetic side of the transition; and (C) There must be a magnetic moment large enough to overcome the energy difference between crystal structures, thus dictating the atomic geometry. (4) These results solidify our understanding of magnetically-stabilized metals, showing us where to look for engineered materials with magnetic applications.
Date: January 10, 2008
Creator: Moore, K; der Laan, G v & Soderlind, P
Partner: UNT Libraries Government Documents Department

A High-Order Finite-Volume Algorithm for Fokker-Planck Collisions in Magnetized Plasmas

Description: A high-order finite volume algorithm is developed for the Fokker-Planck Operator (FPO) describing Coulomb collisions in strongly magnetized plasmas. The algorithm is based on a general fourth-order reconstruction scheme for an unstructured grid in the velocity space spanned by parallel velocity and magnetic moment. The method provides density conservation and high-order-accurate evaluation of the FPO independent of the choice of the velocity coordinates. As an example, a linearized FPO in constant-of-motion coordinates, i.e. the total energy and the magnetic moment, is developed using the present algorithm combined with a cut-cell merging procedure. Numerical tests include the Spitzer thermalization problem and the return to isotropy for distributions initialized with velocity space loss cones. Utilization of the method for a nonlinear FPO is straightforward but requires evaluation of the Rosenbluth potentials.
Date: April 18, 2007
Creator: Xiong, Z; Cohen, R H; Rognlien, T D & Xu, X Q
Partner: UNT Libraries Government Documents Department

Structural response in FeCl2 (iron chloride) to pressure-induced electro-magnetic transitions

Description: High pressure (HP) synchrotron x-ray diffraction studies were carried out in FeCl{sub 2} together with resistivity (R) studies, at various temperatures and pressures to 65 GPa using diamond anvil cells. This work follows a previous HP {sup 57}Fe Mossbauer study in which two pressure-induced (PI) electronic transitions were found interpreted as: (i) quenching of the orbital-term contribution to the hyperfine field concurring with a tilting of the magnetic moment by 55 degrees and (ii) collapse of the magnetism concurring with a sharp decrease of the isomer shift (IS). The R(P,T) studies affirm that the cause the collapse of the magnetism is a PI p-d correlation breakdown, leading to an insulator-metal transition at {approx}45 GPa and is not due to a spi-Ir,crossover (S=2 {yields} S=0). The structure response to the pressure evolution of the two electronic phase transitions starting at low pressures (LP), through an intermediate phase (IP) 30-57 GPa, and culminating in a high-pressure phase (HP), P >32 GPa, can clearly be quantified. The IP-HP phases coexist through the 32-57 GPa range in which the HP abundance increases monotonically at the expense of the IP phase. At the LP-IP interface no volume change is detected, yet the c-axis increases and the a-axis shrinks by 0.21 Angstroms and 0.13 Angstroms, respectively. The fit of the equation of state of the combined LP-IP phases yields a bulk modulus K{sub 0} = 35.3(1.8) GPa. The intralayer CI-CI distances increases, but no change is observed in Fe-CI bond-length nor are there substantial changes in the interlayer spacing. The pressure-induced electronic IP-HP transition leads to a first-order structural phase transition characterized by a decrease in Fe-CI bond length and an abrupt drop in V(P) by {approx}3.5% accompanying the correlation breakdown. In this transition no symmetry change is detected,and the XRD data could be satisfactorily fitted ...
Date: January 1, 2009
Creator: Taylor, R D; Rozenberg, G Kh; Pasternak, M P; Gorodetsky, P; Xu, W M; Dubrovinsky, L S et al.
Partner: UNT Libraries Government Documents Department


Description: The utility of precision electroweak measurements for predicting the Standard Model Higgs mass via quantum loop effects is discussed. Current values of m{sub W}, sin{sup 2} {theta}{sub W}(m{sub Z}){sub {ovr MS}} and m{sub t} imply a relatively light Higgs which is below the direct experimental bound but possibly consistent with Supersymmetry expectations. The existence of Supersymmetry is further suggested by a 2{sigma} discrepancy between experiment and theory for the muon anomalous magnetic moment. Constraints from precision studies on other types of ''New Physics'' are also briefly described.
Date: October 24, 2005
Creator: MARCIANO, W.
Partner: UNT Libraries Government Documents Department

Stochastic nature of domain nucleation process in magnetization reversal

Description: Whether domain configurations that occur during magnetization reversal processes on a nanoscale are deterministic or nondeterministic is both fundamentally of great interest and technologically of utmost relevance[1]. However, due to the limited spatial resolution of the microscopic measurement techniques employed so far, no direct observation on the stochastic behavior of local domain nucleation during magnetization reversal in real space at the nanometer scale has yet been reported. In this work, we have investigated a stochastic nature of domain nucleation process during magnetization reversal by utilizing magnetic soft X-ray transmission microscopy with high spatial resolution of 15 nm [2]. The sample used in our study is CoCrPt alloy film,which is the promising candidate for high-density perpendicular magnetic recording media. Typical domain configurations of (Co{sub 83}Cr{sub 17}){sub 87}Pt{sub 13} taken at an applied magnetic field of 383 Oe during three successive hysteretic cycles are illustrated in Fig. 1. Interestingly enough, one clearly notes that the domain nucleation process of CoCrPt alloy film is not deterministic, but stochastic for repeated hysteretic cycles. The stochastic nature was quantitatively confirmed by correlation coefficient, where the correlation coefficients increase as magnetization reversal was progressed. Nanomagnetic simulations considering thermal fluctuations of the magnetic moments of the grains explains the stochastic nature of the domain nucleation behavior observed in CoCrPt alloy film.
Date: June 1, 2007
Creator: Im, Mi-Young; Lee, S.-H.; Kim, D.-H.; Fischer, Peter & Shin, S.-C.
Partner: UNT Libraries Government Documents Department

Zinc surface complexes on birnessite: A density functional theory study

Description: Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.
Date: January 5, 2009
Creator: Kwon, Kideok D.; Refson, Keith & Sposito, Garrison
Partner: UNT Libraries Government Documents Department