Sample records for jahn-teller jt effect

  1. Jahn-Teller effect in molecular electronics: quantum cellular automata

    NASA Astrophysics Data System (ADS)

    Tsukerblat, B.; Palii, A.; Clemente-Juan, J. M.; Coronado, E.

    2017-05-01

    The article summarizes the main results of application of the theory of the Jahn-Teller (JT) and pseudo JT effects to the description of molecular quantum dot cellular automata (QCA), a new paradigm of quantum computing. The following issues are discussed: 1) QCA as a new paradigm of quantum computing, principles and advantages; 2) molecular implementation of QCA; 3) role of the JT effect in charge trapping, encoding of binary information in the quantum cell and non-linear cell-cell response; 4) spin-switching in molecular QCA based on mixed-valence cell; 5) intervalence optical absorption in tetrameric molecular mixed-valence cell through the symmetry assisted approach to the multimode/multilevel JT and pseudo JT problems.

  2. Jahn-Teller Effect: Its History and Applicability

    DOE R&D Accomplishments Database

    Teller, E.

    1981-08-31

    The interactions between Teller, Renner, Jahn and Landau which led to the formulation of the Jahn-Teller effect are discussed. The applicability of Jahn-Teller type of theory to superconductivity and the explanation proposed by the use of Goldstone particles are assessed.

  3. Dynamical Jahn-Teller effect of fullerene anions

    NASA Astrophysics Data System (ADS)

    Liu, Dan; Iwahara, Naoya; Chibotaru, Liviu F.

    2018-03-01

    The dynamical Jahn-Teller effect of C60n - anions (n =1 -5) is studied using the numerical diagonalization of the linear pn⊗8 d Jahn-Teller Hamiltonian with the currently established coupling parameters. It is found that in all anions the Jahn-Teller effect stabilizes the low-spin states, resulting in the violation of Hund's rule. The energy gain due to the Jahn-Teller dynamics is found to be comparable to the static Jahn-Teller stabilization. The Jahn-Teller dynamics influences the thermodynamic properties via strong variation of the density of vibronic states with energy. Thus the large vibronic entropy in the low-spin states enhances the effective spin gap of C603 - quenching the spin crossover. From the calculations of the effective spin gap as a function of the Hund's rule coupling, we found that the latter should amount 40 ±5 meV in order to cope with the violation of Hund's rule and to reproduce the large spin gap. With the obtained numerical solutions, the matrix elements of electronic operators for the low-lying vibronic levels and the vibronic reduction factors are calculated for all anions.

  4. Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

    DOE PAGES

    Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; ...

    2018-04-15

    Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

  5. Multimode Jahn-Teller effect in bulk systems: A case of the N V0 center in diamond

    NASA Astrophysics Data System (ADS)

    Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai-Ming

    2018-04-01

    The multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (N V0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the N V0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the N V0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the N V0 center.

  6. Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong

    Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

  7. EPR Studies of orthorhombic Jahn-Teller effect in single crystal of ferroelectric Cu(II):Cd2(NH4)2 (SO4)3

    NASA Astrophysics Data System (ADS)

    Benson, Yerima; de, Dilip

    In this paper we report the first EPR observation and theoretical explanation of orthorhombic Jahn-Teller effect in Cu(II) doped single crystal of ferroelectric cadmium ammonium sulphate: Cu(II):Cd2(NH4)2 (SO4)3 . The isotropic EPR spectra of the 2D ion (in regular octahedral symmetry) at higher temperature becomes anisotropic at low temperature with clear manifestation of orthorhombic g and hyperfine tensors at 15 K. The static Jahn-Teller(JT) effect can only be explained theoretically by assuming the three JT potential wells energetically inequivalent, unlike the potential wells in most of the Cu(II) doped crystalline materials where JT effect manifests. The measured splitting of the JT potential wells in this ferroelectric crystal fall in the sub millimeter wave region pointing to possible application of the material.

  8. Andrew Liehr and the structure of Jahn-Teller surfaces

    NASA Astrophysics Data System (ADS)

    Chibotaru, Liviu F.; Iwahara, Naoya

    2017-05-01

    The present article is an attempt to draw attention to a seminal work by Andrew Liehr “Topological aspects of conformational stability problem” [1, 2] issued more than half century ago. The importance of this work stems from two aspects of static Jahn-Teller and pseudo-Jahn-Teller problems fully developed by the author. First, the work of Liehr offers an almost complete overview of adiabatic potential energy surfaces for most known Jahn-Teller problems including linear, quadratic and higher-order vibronic couplings. Second, and most importantly, it identifies the factors defining the structure of Jahn-Teller surfaces. Among them, one should specially mention the minimax principle stating that the distorted Jahn-Teller systems tend to preserve the highest symmetry consistent with the loss of their orbital degeneracy. We believe that the present short reminiscence not only will introduce a key Jahn-Teller scientist to the young members of the community but also will serve as a vivid example of how a complete understanding of a complex problem, which the Jahn-Teller effect certainly was in the beginning of 1960s, can be achieved.

  9. First order phase transitions resulted from collective Jahn-Teller effect

    NASA Astrophysics Data System (ADS)

    Rosenfeld, E. V.

    2018-01-01

    Generally, in case of the collective Jahn-Teller effect, a high-symmetry structure of a matrix in which quantum systems with degenerate ground state are inserted becomes distorted. This usually smooth transition can become abrupt only if the matrix by itself is a trigger and JTE merely activates its switching. It is shown in this paper that proper insertion into matrix of quantum systems with the singlet ground state and degenerate excited state leads to the formation of a new metastable state of the whole system and a stepwise appearance of JTE. Using nanotechnology, a matrix of any nature can be transformed into trigger in this way if one manages to synthesize and insert into it proper quantity of quantum JT-active centers with appropriate energy spectrum.

  10. The vibrational Jahn-Teller effect in E⊗e systems

    NASA Astrophysics Data System (ADS)

    Thapaliya, Bishnu P.; Dawadi, Mahesh B.; Ziegler, Christopher; Perry, David S.

    2015-10-01

    The Jahn-Teller theorem is applied in the vibrational context where degenerate high-frequency vibrational states (E) are considered as adiabatic functions of low-frequency vibrational coordinates (e). For CH3CN and Cr(C6H6)(CO)3, the global minimum of the non-degenerate electronic potential energy surface occurs at the C3v geometry, but in CH3OH, the equilibrium geometry is far from the C3v reference geometry. In the former cases, the computed spontaneous Jahn-Teller distortion is exceptionally small. In methanol, the vibrational Jahn-Teller interaction results in the splitting of the degenerate E-type CH stretch into what have been traditionally assigned as the distinct ν2 and ν9 vibrational bands. The ab initio vibrational frequencies are fit precisely by a two-state high-order Jahn-Teller Hamiltonian (Viel and Eisfeld, 2004). The presence of vibrational conical intersections, including 7 for CH3OH, has implications for spectroscopy, for geometric phase, and for ultrafast localized non-adiabatic energy transfer.

  11. The Jahn-Teller distortion influenced ferromagnetic order in Pr1-xLaxMnO3

    NASA Astrophysics Data System (ADS)

    He, Feifei; Mao, Zhongquan; Tang, Lingyun; Zhang, Jiang; Chen, Xi

    2018-06-01

    The structural and magnetic properties of Pr1-xLaxMnO3 (0 ≤ x ≤ 1) polycrystalline powders are investigated. A structural phase transition from a large Jahn-Teller (J-T) distorted orthorhombic structure to a small J-T distorted orthorhombic phase is found at x = 0.70, while the LaMnO3 is showed to have a rhombohedral structure. All the samples exhibit ferromagnetic ordering, and meanwhile, a reentrant spin glass behavior at low temperature. The relationship between J-T distortions and the ferromagnetic order is discussed.

  12. Jahn-Teller crystals - new class of smart materials

    NASA Astrophysics Data System (ADS)

    Kaplan, M. D.; Zimmerman, G. O.

    2017-05-01

    Jahn-Teller crystals represent a promising class in the search for new smart materials. Jahn- Teller multiferroics are of a special interest. We show that the properties of these crystals are not only “of interest for future applications”, but are already used and protected by various patents. Special attention is paid to some new results on magnetic shape memory effects in dielectrics because the physics of the corresponding materials is not yet completely clarified.

  13. Dynamic Jahn-Teller effect in the parent insulating state of the molecular superconductor Cs₃C₆₀.

    PubMed

    Klupp, Gyöngyi; Matus, Péter; Kamarás, Katalin; Ganin, Alexey Y; McLennan, Alec; Rosseinsky, Matthew J; Takabayashi, Yasuhiro; McDonald, Martin T; Prassides, Kosmas

    2012-06-19

    The 'expanded fulleride' Cs(3)C(60) is an antiferromagnetic insulator in its normal state and becomes a molecular superconductor with T(c) as high as 38 K under pressure. There is mounting evidence that superconductivity is not of the conventional BCS type and electron-electron interactions are essential for its explanation. Here we present evidence for the dynamic Jahn-Teller effect as the source of the dramatic change in electronic structure occurring during the transition from the metallic to the localized state. We apply infrared spectroscopy, which can detect subtle changes in the shape of the C(60)3- ion due to the Jahn-Teller distortion. The temperature dependence of the spectra in the insulating phase can be explained by the gradual transformation from two temperature-dependent solid-state conformers to a single one, typical and unique for Jahn-Teller systems. These results unequivocally establish the relevance of the dynamic Jahn-Teller effect to overcoming Hund's rule and forming a low-spin state, leading to a magnetic Mott-Jahn-Teller insulator.

  14. PREFACE: XXIst International Symposium on the Jahn-Teller Effect 2012

    NASA Astrophysics Data System (ADS)

    Koizumi, Hiroyasu

    2013-04-01

    (The PDF contains the full conference program, the list of sponsors and the conference poster.) The 21st International Symposium on the Jahn-Teller effect was held at the University of Tsukuba, Japan, from 26-31 August 2012. People from 23 different countries participated and the number of registered participants was 118. In this symposium, the phrase 'Jahn-Teller effect' was taken to have a rather broad meaning. We discussed the Jahn-Teller and pseudo Jahn-Teller distortions. We also discussed general vibronic problems, and the problems associated with the conical intersections of the potential energy surfaces. As is indicated in the subtitle of the present symposium, 'Physics and Chemistry of Symmetry Breaking', a number of different topics concerning symmetry breaking were also extensively discussed. In particular, we had many discussions on magnetism, ferroelectricity, and superconductivity. A subtle but important problem that was dealt with was the appearance of multi-valuedness in the use of multi-component wave functions. In the Jahn-Teller problems, we almost always use the multi-component wave functions, thus, the knowledge of the proper handling of multi-valuedness is very important. Digital computers are not good at dealing with multi-valuedness, but we need to somehow handle it in our calculations. A very well known example of successful handling is found in the problem of the molecular system with the conical intersection: we cannot obtain the solution that satisfies the single-valuedness of wave functions (SVWF) just using the potential energy surface generated by a package program, and solving the Schrödinger equation with the quantum Hamiltonian constructed from the classical counterpart by replacing the classical variables with the corresponding operators; however, if a gauge potential is included and the double-valuedness of the electronic wave functions around the conical intersections is taken into account, the solution that satisfies the SVWF

  15. A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion.

    PubMed

    Aramburu, José Antonio; García-Fernández, Pablo; García-Lastra, Juan María; Moreno, Miguel

    2016-07-18

    First-principle calculations together with analysis of the experimental data found for 3d(9) and 3d(7) ions in cubic oxides proved that the center found in irradiated CaO:Ni(2+) corresponds to Ni(+) under a static Jahn-Teller effect displaying a compressed equilibrium geometry. It was also shown that the anomalous positive g∥ shift (g∥ -g0 =0.065) measured at T=20 K obeys the superposition of the |3 z(2) -r(2) ⟩ and |x(2) -y(2) ⟩ states driven by quantum effects associated with the zero-point motion, a mechanism first put forward by O'Brien for static Jahn-Teller systems and later extended by Ham to the dynamic Jahn-Teller case. To our knowledge, this is the first genuine Jahn-Teller system (i.e. in which exact degeneracy exists at the high-symmetry configuration) exhibiting a compressed equilibrium geometry for which large quantum effects allow experimental observation of the effect predicted by O'Brien. Analysis of the calculated energy barriers for different Jahn-Teller systems allowed us to explain the origin of the compressed geometry observed for CaO:Ni(+) . © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. The effect of band Jahn-Teller distortion on the magnetoresistivity of manganites: a model study.

    PubMed

    Rout, G C; Panda, Saswati; Behera, S N

    2011-10-05

    We present a model study of magnetoresistance through the interplay of magnetisation, structural distortion and external magnetic field for the manganite systems. The manganite system is described by the Hamiltonian which consists of the s-d type double exchange interaction, Heisenberg spin-spin interaction among the core electrons, and the static and dynamic band Jahn-Teller (JT) interaction in the e(g) band. The relaxation time of the e(g) electron is found from the imaginary part of the Green's function using the total Hamiltonian consisting of the interactions due to the electron and phonon. The calculated resistivity exhibits a peak in the pure JT distorted insulating phase separating the low temperature metallic ferromagnetic phase and the high temperature paramagnetic phase. The resistivity is suppressed with the increase of the external magnetic field. The e(g) electron band splitting and its effect on magnetoresistivity is reported here. © 2011 IOP Publishing Ltd

  17. Optimized unconventional superconductivity in a molecular Jahn-Teller metal

    PubMed Central

    Zadik, Ruth H.; Takabayashi, Yasuhiro; Klupp, Gyöngyi; Colman, Ross H.; Ganin, Alexey Y.; Potočnik, Anton; Jeglič, Peter; Arčon, Denis; Matus, Péter; Kamarás, Katalin; Kasahara, Yuichi; Iwasa, Yoshihiro; Fitch, Andrew N.; Ohishi, Yasuo; Garbarino, Gaston; Kato, Kenichi; Rosseinsky, Matthew J.; Prassides, Kosmas

    2015-01-01

    Understanding the relationship between the superconducting, the neighboring insulating, and the normal metallic state above Tc is a major challenge for all unconventional superconductors. The molecular A3C60 fulleride superconductors have a parent antiferromagnetic insulator in common with the atom-based cuprates, but here, the C603– electronic structure controls the geometry and spin state of the structural building unit via the on-molecule Jahn-Teller effect. We identify the Jahn-Teller metal as a fluctuating microscopically heterogeneous coexistence of both localized Jahn-Teller–active and itinerant electrons that connects the insulating and superconducting states of fullerides. The balance between these molecular and extended lattice features of the electrons at the Fermi level gives a dome-shaped variation of Tc with interfulleride separation, demonstrating molecular electronic structure control of superconductivity. PMID:26601168

  18. Jahn-Teller effect versus Hund's rule coupling in C60N-

    NASA Astrophysics Data System (ADS)

    Wehrli, S.; Sigrist, M.

    2007-09-01

    We propose variational states for the ground state and the low-energy collective rotator excitations in negatively charged C60N- ions (N=1,…,5) . The approach includes the linear electron-phonon coupling and the Coulomb interaction on the same level. The electron-phonon coupling is treated within the effective mode approximation which yields the linear t1u⊗Hg Jahn-Teller problem whereas the Coulomb interaction gives rise to Hund’s rule coupling for N=2,3,4 . The Hamiltonian has accidental SO(3) symmetry which allows an elegant formulation in terms of angular momenta. Trial states are constructed from coherent states and using projection operators onto angular momentum subspaces which results in good variational states for the complete parameter range. The evaluation of the corresponding energies is to a large extent analytical. We use the approach for a detailed analysis of the competition between Jahn-Teller effect and Hund’s rule coupling, which determines the spin state for N=2,3,4 . We calculate the low-spin-high-spin gap for N=2,3,4 as a function of the Hund’s rule coupling constant J . We find that the experimentally measured gaps suggest a coupling constant in the range J=60-80meV . Using a finite value for J , we recalculate the ground state energies of the C60N- ions and find that the Jahn-Teller energy gain is partly counterbalanced by the Hund’s rule coupling. In particular, the ground state energies for N=2,3,4 are almost equal.

  19. Cooperative Jahn-Teller phase transition of icosahedral molecular units

    NASA Astrophysics Data System (ADS)

    Nasrollahi, Seyed H.; Vvedensky, Dimitri D.

    2017-02-01

    Non-linear molecules undergo distortions when the orbital degeneracy of the highest occupied level is lifted by the Jahn-Teller effect. If such molecules or clusters of atoms are coupled to one another, the system may experience a cooperative Jahn-Teller effect (CJTE). In this paper, we describe a model of how the CJTE leads to the crystallization of the disordered phase. The model Hamiltonian is based on a normal mode decomposition of the clusters in order to maintain the symmetry labels. We take account of the electron-strain and the electron-phonon couplings and, by displacing the coordinates of the oscillators, obtain a term that explicitly couples the Jahn-Teller centers, enabling us to perform a mean-field analysis. The calculation of the free energy then becomes straightforward, and obtaining phase diagrams in various regimes follows from the minimization of this free energy. The results show that the character of the phase transition may change from strong to weak first order and even to second-order, depending on the coupling to the vibrational modes. Taken together, these results may serve as a paradigm for crystallization near the transition temperature, where the atoms tend to form clusters of icosahedral symmetry.

  20. Jahn-Teller effects in transition-metal compounds with small charge-transfer energy

    NASA Astrophysics Data System (ADS)

    Mizokawa, Takashi

    2013-04-01

    We have studied Jahn-Teller effects in Cs2Au2Br6, ACu3Co4O12(A=Ca or Y), and IrTe2 in which the ligand p-to-transition-metal d charge-transfer energy is small or negative. The Au+/Au3+ charge disproportionation of Cs2Au2Br6 manifests in Au 4f photoemission spectra. In Cs2Au2Br6 with negative Δ and intermediate U, the charge disproportionation can be described using effective d orbitals constructed from the Au 5d and Br 4p orbitals and is stabilized by the Jahn-Teller distortion of the Au3+ site with low-spin d8 configuration. In ACu3Co4O12, Δs for Cu3+ and Co4+ are negative and Us are very large. The Zhang-Rice picture is valid to describe the electronic state, and the valence change from Cu2+/Co4+ to Cu3+/Co3+ can be viewed as the O 2p hole transfer from Co to Cu or d9 + d6L → d9L + d6. In IrTe2, both Δ and U are small and the Ir 5d and Te 5p electrons are itinerant to form the multi-band Fermi surfaces. The ideas of band Jahn-Teller transition and Peierls transition are useful to describe the structural instabilities.

  1. Contribution of Jahn-Teller and charge transfer excitations to the photovoltaic effect of manganite/titanite heterojunctions

    NASA Astrophysics Data System (ADS)

    Ifland, Benedikt; Hoffmann, Joerg; Kressdorf, Birte; Roddatis, Vladimir; Seibt, Michael; Jooss, Christian

    2017-06-01

    The effect of correlation effects on photovoltaic energy conversion at manganite/titanite heterojunctions is investigated. As a model system we choose a heterostructure consisting of the small polaron absorber Pr0.66Ca0.34MnO3 (PCMO) epitaxially grown on single-crystalline Nb-doped SrTi0.998Nb0.002O3 (STNO) substrates. The high structural and chemical quality of the interfaces is proved by detailed characterization using high-resolution transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) studies. Spectrally resolved and temperature-dependent photovoltaic measurements show pronounced contributions of both the Jahn-Teller (JT) excitations and the charge transfer (CT) transitions to the photovoltaic effect at different photon energies. A linear temperature dependence of the open-circuit voltage for an excitation in the PCMO manganite is only observed below the charge-ordering temperature, indicating that the diffusion length of the photocarrier exceeds the size of the space charge region. The photovoltaic response is compared to that of a heterojunction of lightly doped Pr0.05Ca0.95MnO3 (CMO)/STNO, where the JT transition is absent. Here, significant contributions of the CT transition to the photovoltaic effect set in below the Neel temperature. We conclude that polaronic correlations and ordering effects are essentials for photovoltaic energy conversion in manganites.

  2. The Phenalenyl Free Radical - a Jahn-Teller D3H PAH

    NASA Astrophysics Data System (ADS)

    O'Connor, G. D.; Troy, T. P.; Roberts, D. A.; Chalyavi, N.; Fückel, B.; Crossley, M. J.; Nauta, K.; Schmidt, T. W.; Stanton, J. F.

    2012-06-01

    After benzene and naphthalene, the smallest polycyclic aromatic hydrocarbon bearing six-membered rings is the threefold-symmetric phenalenyl radical. Despite the fact that it is so fundamental, its electronic spectroscopy has not been rigorously scrutinized, in spite of growing interest in graphene fragments for molecular electronic applications. Here we used complementary laser spectroscopic techniques to probe the jet-cooled phenalenyl radical in vacuo. Its spectrum reveals the interplay between four electronic states that exhibit Jahn-Teller and pseudo-Jahn-Teller (Herzberg-Teller) vibronic coupling. The coupling mechanism has been elucidated by the application of various ab initio quantum-chemical techniques.

  3. GMX approximation for the linear E ⊗ ɛ Jahn-Teller effect

    NASA Astrophysics Data System (ADS)

    Mancini, Jay D.; Fessatidis, Vassilios; Bowen, Samuel P.

    2006-02-01

    A newly developed generalized moments expansion (GMX) based on the t-expansion of Horn and Weinstein is applied to a linear E ⊗ ɛ Jahn-Teller system. Comparisons are made with other moments schemes as well a coupled cluster approximation.

  4. Acoustic Properties of Crystals with Jahn-Teller Impurities: Elastic Moduli and Relaxation Time. Application to SrF2:Cr2+

    NASA Astrophysics Data System (ADS)

    Averkiev, Nikita S.; Bersuker, Isaac B.; Gudkov, Vladimir V.; Zhevstovskikh, Irina V.; Sarychev, Maksim N.; Zherlitsyn, Sergei; Yasin, Shadi; Shakurov, Gilman S.; Ulanov, Vladimir A.; Surikov, Vladimir T.

    2017-11-01

    A new approach to evaluate the relaxation contribution to the total elastic moduli for crystals with Jahn-Teller (JT) impurities is worked out and applied to the analysis of the experimentally measured ultrasound velocity and attenuation in SrF2:Cr2+. Distinguished from previous work, the background adiabatic contribution to the moduli, important for revealing the impurity relaxation contribution, is taken into account. The temperature dependence of the relaxation time for transitions between the equivalent configurations of the JT centers has been obtained, and the activation energy for the latter in SrF2:Cr2+, as well as the linear vibronic coupling constant have been evaluated.

  5. Modulation of Jahn-Teller effect on magnetization and spontaneous electric polarization of CuFeO2

    NASA Astrophysics Data System (ADS)

    Xiao, Guiling; Xia, Zhengcai; Wei, Meng; Huang, Sha; Shi, Liran; Zhang, Xiaoxing; Wu, Huan; Yang, Feng; Song, Yujie; Ouyang, Zhongwen

    2018-03-01

    CuFe0.99Mn0.01O2 and CuFe0.99Co0.01O2 single crystal samples are grown by a floating zone technique and their magnetization and spontaneous electric polarization have been investigated. Similarly with pure CuFeO2, an obviously anisotropic magnetization and spontaneous electric polarization were observed in the both doped samples, and their phase transition critical fields and temperatures are directly doping ion dependent. Considering the different d-shell configuration and ionic size between Mn3+, Co3+ and Fe3+ ions, in which the Mn3+ ion with Jahn-Teller (J-T) effect has different distortion on the geometry frustration from both of Fe3+ and Co3+ ion. Since for Mn3+ ion, the orbital splitting results from the low-symmetry J-T distortion in a crystal-field environment leads to a distorted MnO6 octahedron, which different from undistorted FeO6 and CoO6 octahedrons. The strain between distorted and undistorted octahedrons produces different effects on the spin reorientation transition and spontaneous electric polarization. Although the pure CuFeO2 has a very strong and robust frustration, the presence of the strain due to the random distribution of distorted MnO6 octahedron and undistorted CoO6 (FeO6) octahedrons leads to its spin reorientation transitions and spontaneous electric polarization different from CuFeO2.

  6. On the important role of the anti-Jahn-Teller effect in underdoped cuprate superconductors

    NASA Astrophysics Data System (ADS)

    Kamimura, Hiroshi; Matsuno, Shunichi; Mizokawa, Takashi; Sasaoka, Kenji; Shiraishi, Kenji; Ushio, Hideki

    2013-04-01

    In this paper it is shown that the "anti-Jahn-Teller effect" plays an essential role in giving rise to a small Fermi surface of Fermi pockets above Tc and d-wave superconductivity below Tc in underdoped cuprates. In the first part of the present paper, we review the latest developments of the model proposed by Kamimura and Suwa, which bears important characteristics born from the interplay of Jahn-Teller Physics and Mott Physics. It is shown that the feature of Fermi surfaces in underdoped LSCO is the Fermi pockets in the nodal region constructed by doped holes under the coexistence of a metallic state and of the local antiferromagnetic order. In the antinodal region in the momentum space, there are no Fermi surfaces. Then it is discussed that the phonon-involved mechanism based on the Kamimura-Suwa model leads to the d-wave superconductivity. In particular, it is shown that the origin of strong electron-phonon interactions in cuprates is due to the anti-Jahn-Teller effect. In the second part a recent theoretical result on the energy distribution curves (EDCs) of angle-resolved photoemission spectroscopy (ARPES) below Tc is discussed. It is shown that the feature of ARPES profiles of underdoped cuprates consists of a coherent peak in the nodal region and the real transitions of photoexcited electrons from occupied states below the Fermi level to a free-electron state above the vacuum level in the antinodal region, where the latter transitions form a broad hump. From this feature, the origin of the two distinct gaps observed by ARPES is elucidated without introducing the concept of the pseudogap. Finally, a remark is made on the phase diagram of underdoped cuprates.

  7. Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

    NASA Astrophysics Data System (ADS)

    Mondal, Padmabati; Opalka, Daniel; Poluyanov, Leonid V.; Domcke, Wolfgang

    2012-02-01

    Multiconfiguration ab initio methods have been employed to study the effects of Jahn-Teller (JT) and spin-orbit (SO) coupling in the transition-metal trifluorides TiF3, CrF3, and NiF3, which possess spatially doubly degenerate excited states (ME) of even spin multiplicities (M = 2 or 4). The ground states of TiF3, CrF3, and NiF3 are nondegenerate and exhibit minima of D3h symmetry. Potential-energy surfaces of spatially degenerate excited states have been calculated using the state-averaged complete-active-space self-consistent-field method. SO coupling is described by the matrix elements of the Breit-Pauli operator. Linear and higher order JT coupling constants for the JT-active bending and stretching modes as well as SO-coupling constants have been determined. Vibronic spectra of JT-active excited electronic states have been calculated, using JT Hamiltonians for trigonal systems with inclusion of SO coupling. The effect of higher order (up to sixth order) JT couplings on the vibronic spectra has been investigated for selected electronic states and vibrational modes with particularly strong JT couplings. While the weak SO couplings in TiF3 and CrF3 are almost completely quenched by the strong JT couplings, the stronger SO coupling in NiF3 is only partially quenched by JT coupling.

  8. Suppression of the cooperative Jahn-Teller distortion and its effect on the Raman octahedra-rotation modes of TbM n1 -xF exO3

    NASA Astrophysics Data System (ADS)

    Vilarinho, R.; Passos, D. J.; Queirós, E. C.; Tavares, P. B.; Almeida, A.; Weber, M. C.; Guennou, M.; Kreisel, J.; Moreira, J. Agostinho

    2018-04-01

    This work reports the changes in structure and lattice dynamics induced by substituting the Jahn-Teller-active M n3 + ion by the Jahn-Teller-inactive F e3 + in TbM n1 -xF exO3 over the full composition range. The structural analysis reveals that the amplitude of the cooperative Jahn-Teller distortion decreases linearly from x =0 (pure TbMn O3 ) to x =0.5 , where it is completely suppressed. We then correlate this evolution with the behavior of the Raman modes across the solid solution. In particular, we show that the Raman modes associated with the rotation of octahedra, whose wave number is commonly considered to scale linearly with the tilt angles in orthorhombic Pnma perovskites, are also sensitive to the amplitude of the Jahn-Teller distortion.

  9. Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion

    NASA Astrophysics Data System (ADS)

    Pfanner, Gernot; Freysoldt, Christoph; Neugebauer, Jörg; Gerstmann, Uwe

    2012-05-01

    A dangling bond (db) is an important point defect in silicon. It is realized in crystalline silicon by defect complexes of the monovacancy V with impurities. In this work, we present spin-polarized density-functional theory calculations of EPR parameters (g and hyperfine tensors) within the GIPAW formalism for two kinds of db defect complexes. The first class characterizes chemically saturated db systems, where three of the four dangling bonds of the isolated vacancy are saturated by hydrogen (VH3) or hydrogen and oxygen (hydrogen-oxygen complex, VOH). The second kind of db consists of systems with a Jahn-Teller distortion, where the vacancy includes either a substitutional phosphorus atom (the E center, VP) or a single hydrogen atom (VH). For all systems we obtain excellent agreement with available experimental data, and we are therefore able to quantify the effect of the Jahn-Teller distortion on the EPR parameters. Furthermore we study the influence of strain to obtain further insights into the structural and electronic characteristics of the considered defects.

  10. Observation of a quadrupole interaction for cubic imperfections exhibiting a dynamic Jahn-Teller effect.

    NASA Technical Reports Server (NTRS)

    Herrington, J. R.; Estle, T. L.; Boatner, L. A.

    1972-01-01

    The observation and interpretation of weak EPR transitions, identified as 'forbidden' transitions, establish the existence of a new type of quadrupole interaction for cubic-symmetry imperfections. This interaction is simply a consequence of the ground-vibronic-state degeneracy. The signs as well as the magnitudes of the quadrupole-coupling coefficients are determined experimentally. These data agree well with the predictions of crystal field theory modified to account for a weak-to-moderate vibronic interaction (i.e., a dynamic Jahn-Teller effect).

  11. Rotational Parameters from Vibronic Eigenfunctions of Jahn-Teller Active Molecules

    NASA Astrophysics Data System (ADS)

    Garner, Scott M.; Miller, Terry A.

    2017-06-01

    The structure in rotational spectra of many free radical molecules is complicated by Jahn-Teller distortions. Understanding the magnitudes of these distortions is vital to determining the equilibrium geometric structure and details of potential energy surfaces predicted from electronic structure calculations. For example, in the recently studied {\\widetilde{A}^2E^{''} } state of the NO_3 radical, the magnitudes of distortions are yet to be well understood as results from experimental spectroscopic studies of its vibrational and rotational structure disagree with results from electronic structure calculations of the potential energy surface. By fitting either vibrationally resolved spectra or vibronic levels determined by a calculated potential energy surface, we obtain vibronic eigenfunctions for the system as linear combinations of basis functions from products of harmonic oscillators and the degenerate components of the electronic state. Using these vibronic eigenfunctions we are able to predict parameters in the rotational Hamiltonian such as the Watson Jahn-Teller distortion term, h_1, and compare with the results from the analysis of rotational experiments.

  12. Vibrational and Nonadiabatic Coherence in 2D Electronic Spectroscopy, the Jahn-Teller Effect, and Energy Transfer

    NASA Astrophysics Data System (ADS)

    Jonas, David M.

    2018-04-01

    Femtosecond two-dimensional (2D) Fourier transform spectroscopy generates and probes several types of coherence that characterize the couplings between vibrational and electronic motions. These couplings have been studied in molecules with Jahn-Teller conical intersections, pseudo-Jahn-Teller funnels, dimers, molecular aggregates, photosynthetic light harvesting complexes, and photosynthetic reaction centers. All have closely related Hamiltonians and at least two types of vibrations, including one that is decoupled from the electronic dynamics and one that is nonadiabatically coupled. Polarized pulse sequences can often be used to distinguish these types of vibrations. Electronic coherences are rapidly obscured by inhomogeneous dephasing. The longest-lived coherences in these systems arise from delocalized vibrations on the ground electronic state that are enhanced by a nonadiabatic Raman excitation process. These characterize the initial excited-state dynamics. 2D oscillation maps are beginning to isolate the medium lifetime vibronic coherences that report on subsequent stages of the excited-state dynamics.

  13. Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian

    NASA Astrophysics Data System (ADS)

    Tran, Henry K.; Stanton, John F.; Miller, Terry A.

    2018-01-01

    The limitations associated with the common practice of fitting a quadratic Hamiltonian to vibronic levels of a Jahn-Teller system have been explored quantitatively. Satisfactory results for the prototypical X∼2E‧ state of Li3 are obtained from fits to both experimental spectral data and to an "artificial" spectrum calculated by a quartic Hamiltonian which accurately reproduces the adiabatic potential obtained from state-of-the-art quantum chemistry calculations. However the values of the Jahn-Teller parameters, stabilization energy, and pseudo-rotation barrier obtained from the quadratic fit differ markedly from those associated with the ab initio potential. Nonetheless the RMS deviations of the fits are not strikingly different. Guidelines are suggested for comparing parameters obtained from fits to experiment to those obtained by direct calculation, but a principal conclusion of this work is that such comparisons must be done with a high degree of caution.

  14. First-Principles Study of the Jahn-Teller Distortion in the Ti1-XVXH2 and Zr1-XNbxH2 Alloys

    NASA Astrophysics Data System (ADS)

    Quijano, Ramiro; de Coss, Romeo; Singh, David

    2008-03-01

    The transition metal dihydrides TiH2 and ZrH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Electronic band structure calculations have shown that TiH2 and ZrH2 in the cubic phase display a very flat band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. In order to understand the role of band filling in controlling the structural instability of the transition metal dihydrides, we have performed a first-principles total energy study of the Ti1-XVxH2 and Zr1-xNbxH2 alloys. The calculations were performed using FP-LAPW method within the (DFT) and we use the GGA for exchange correlation functional energy. The critical concentration for which the Jahn-Teller effect is suppressed, was determined from the evolution of the tetragonal-cubic energy barrier. We discuss the electronic mechanism of the structural-instability, in terms of the band filling. From the obtained results we conclude that the tetragonal distortion in TiH2 and ZrH2 is not produced only by a Jahn-Teller Effect. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

  15. Jahn-Teller versus quantum effects in the spin-orbital material LuVO 3

    DOE PAGES

    Skoulatos, M.; Toth, S.; Roessli, B.; ...

    2015-04-13

    In this article, we report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO 3 as driven by the orbital parameter. In particular, we distinguish between models based on orbital-Peierls dimerization, taken as a signature of quantum effects in orbitals, and Jahn-Teller distortions, in favor of the latter. In order to solve this long-standing puzzle, polarized neutron beams were employed as a prerequisite in order to solve details of the magnetic structure, which allowed quantitative intensity analysis of extended magnetic-excitation data sets. The results of this detailed studymore » enabled us to draw definite conclusions about the classical versus quantum behavior of orbitals in this system and to discard the previous claims about quantum effects dominating the orbital physics of LuVO 3 and similar systems.« less

  16. The temperature dependence of the pressure switching of Jahn Teller deformation in the deuterated ammonium copper Tutton salt

    NASA Astrophysics Data System (ADS)

    Augustyniak, Maria A.; Krupski, Marcin

    1999-09-01

    The pressure switch of the Jahn-Teller deformation direction in (ND 4) 2Cu(SO 4) 2·6D 2O was investigated in the temperature range 130-320 K. Below 295 K, the new, pressure-induced phase, is stable under ambient pressure. Switching back is observed on heating to above 297 K. In the range 150-295 K a strong temperature dependence of the switching pressure (from 24 to 450 MPa) is observed. Below 150 K, the switching process is slow and a coexistence of two phases is observed. We conclude that the switch of the Cu(D 2O) 6 complex deformation direction is the Jahn-Teller response to the changes in the hydrogen bond system.

  17. Teaching the Jahn-Teller Theorem: A Simple Exercise That Illustrates How the Magnitude of Distortion Depends on the Number of Electrons and Their Occupation of the Degenerate Energy Level

    ERIC Educational Resources Information Center

    Johansson, Adam Johannes

    2013-01-01

    Teaching the Jahn-Teller theorem offers several challenges. For many students, the first encounter comes in coordination chemistry, which can be difficult due to the already complicated nature of transition-metal complexes. Moreover, a deep understanding of the Jahn-Teller theorem requires that one is well acquainted with quantum mechanics and…

  18. Experimental investigation of the Jahn-Teller effect in the ground and excited electronic states of the tropyl radical. Part II. Vibrational analysis of the A 2E"3-X 2E"2 electronic transition.

    PubMed

    Sioutis, Ilias; Stakhursky, Vadim L; Tarczay, György; Miller, Terry A

    2008-02-28

    Laser-induced fluorescence (LIF) and laser-excited dispersed fluorescence (LEDF) spectra of the cycloheptatrienyl (tropyl) radical C7H7 have been observed under supersonic jet-cooling conditions. Assignment of the LIF excitation spectrum yields detailed information about the A-state vibronic structure. The LEDF emission was collected by pumping different vibronic bands of the A 2E"3<--X 2E"2 electronic spectrum. Analysis of the LEDF spectra yields valuable information about the vibronic levels of the X 2E"2 state. The X- and A-state vibronic structures characterize the Jahn-Teller distortion of the respective potential energy surfaces. A thorough analysis reveals observable Jahn-Teller activity in three of the four e'3 modes for the X 2E"2 state and two of the three e'1 modes for the A 2E"3 state and provides values for their deperturbed vibrational frequencies as well as linear Jahn-Teller coupling constants. The molecular parameters characterizing the Jahn-Teller interaction in the X and A states of C7H7 are compared to theoretical results and to those previously obtained for C5H5 and C6H6+.

  19. Pseudo Jahn-Teller effect in control and rationalization of chemical transformations in two-dimensional compounds

    NASA Astrophysics Data System (ADS)

    Gorinchoy, N. N.; Bersuker, I. B.

    2017-05-01

    We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of the ground and lowest excited electronic states and the energy gap between them, subject to their PJT coupling along the main distortion coordinates. Special attention is paid to rationalizing the PJTE origin of non-planarity of 2D compounds and to the restoration of their planar configurations. Examples of two series of 1,2- and 1,4-dithiin containing tricyclic compounds (carbon sulfide, thianthrene, and antracene and their derivatives) are used to demonstrate in detail the mechanism of (1) enhancement and suppression of the PJTE distortions (puckering) in redox processes, and (2) PJTE induced symmetry breaking and restoration of the planar configuration by chemical substitutions.

  20. Thermal and composition driven phase transition in the co-operative Jahn-Teller distorted Zn1-xCuxCr2O4 spinel

    NASA Astrophysics Data System (ADS)

    Saraswathy, S.; Kalavathi, S.; Rajamadhavan, R.; Asuvathraman, R.

    2018-04-01

    Phase pure poly crystalline powder samples of spinel compounds with formula Zn1-xCuxCr2O4 have been synthesized. It is found that for a critical concentration of Cu with x=0.58 cubic structure of the parent ZnCr2O4 transforms into a tetragonal structure. The well-known co-operative Jahn-Teller effect induces the structural transition and the observed variation of lattice parameters as a function of Cu substitution displays the role of strain. Thermally driven destruction of the co-operative Jahn-Teller effect and the resultant reverting back to cubic structure is observed to complete at 850 K and 373 K in pristine CuCr2O4 and Zn0.4Cu0.6Cr2O4. A first order transition observed for Zn0.4Cu0.6Cr2O4 is at variance with the continuous transition observed in the literature for Mg0.46Cu0.54Cr2O4.

  1. The Jahn-Teller effect in (hu+)2⊗hg systems

    NASA Astrophysics Data System (ADS)

    Hands, Ian D.; Diery, Wajood A.; Dunn, Janette L.; Bates, Colin A.

    2007-07-01

    A general consideration is made of the vibronic coupling in a (hu+)2⊗hg Jahn-Teller system, that is to say, a system in which two holes of Hu symmetry are coupled to vibrations of hg symmetry. We find that the resulting high-spin states may undergo spontaneous distortion into species exhibiting one of the following four possible symmetries: D5 d, D3 d, D2 h or C2 h. The system may be viewed as a first approximation to a C602+ ion, but our intention here is to make a general consideration of the model without application to any specific molecular system. Coulombic interactions between holes, which must be important in real systems, are therefore ignored throughout. However, they could be included in the model, if required, using the method described in an earlier work [I.D. Hands, J.L. Dunn, W.A. Diery, C.A. Bates, Phys. Rev. B 73 (2006) 115435]. For each of the different symmetry types, projection operators are used to create symmetry-adapted states (SASs) that give a good account of the states of the system over a wide range of coupling strengths. These SASs are used, in turn, to derive energies for the vibronic states.

  2. Multiconfiguration Self-Consistent Field Study on Formonitrile Imine and N-Substituted Nitrile Imines HCN2-R: Energy Component Analysis of the Pseudo-Jahn-Teller Effect.

    PubMed

    Toyota, Azumao; Muramatsu, Takashi; Koseki, Shiro

    2017-03-23

    Stable geometrical structures for formonitrile imine (1) and N-substituted nitrile imines HCN 2 -R (R = Li, BeH, BH 2 , CH 3 , CN, CCH, C 6 H 5 , NH 2 , OH, and F) (2-11) were examined by using the multiconfiguration self-consistent-field (MCSCF) method followed by second-order configuration interaction (SOCI) calculations and second-order multiconfiguration quasi-degenerate perturbation theory (MCQDPT2) calculations, together with the aug-cc-pVTZ basis sets. The results show that 1 suffers a pseudo-Jahn-Teller (JT) distortion from a linear C ∞v structure to a C 1 structure via a planar bent C s structure. Each of the others is found to undergo pseudo-JT distortion from a symmetrical structure to a planar bent C s structure for 2, 3, and 7 and to a C 1 structure for 4, 5, 6, 8, 9, 10, and 11. At the stationary structures of 1-11, the structural characteristics were briefly discussed in terms of allenic and propargylic. To elucidate the nature of pseudo-JT distortions, energy component analyses were carried out at the MCSCF+SOCI level of theory at all of the stationary structures for the relevant molecules. In most of the molecules examined, pseudo-JT stabilizations were classified into two groups, one in which the stability arises from a lowering of the energy of the attractive term V en and the other in which the stability results from a lowering of the energy of the repulsive terms V nn and V ee . In addition to the above two groups, it was also found that the following three groups are responsible for the pseudo-JT stabilizations in a certain stage of the structural changes. Namely, one is a lowering of the energy of the term V ee observed in 6, another is a lowering of the energy of the terms V ee and V en observed in 9-11, and the other is a lowering of the energy of the terms V en and V nn observed in 10. These energetic behaviors were accounted in terms of an elongation or a contraction of the molecular skeleton, a migration of electrons from one part of

  3. Anisotropic orbital occupation and Jahn-Teller distortion of orthorhombic YMnO{sub 3} epitaxial films: A combined experimental and theoretical study on polarization-dependent x-ray absorption spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Haw, Shu-Chih; Chen, Shin-Ann; National Synchrotron Radiation Research Center

    2014-04-21

    The b-axis oriented orthorhombic YMnO{sub 3} (o-YMnO{sub 3}) epitaxial films on a YAlO{sub 3} (010) substrate were fabricated with pulsed-laser deposition. The anisotropic orbital occupation and Jahn-Teller (JT) distortion of an o-YMnO{sub 3} film were investigated with polarization-dependent x-ray absorption spectra and configuration-interaction multiplet-cluster calculations. A significant energy difference, ∼3.8 eV, for the main white line along E//b and E//a in polarization-dependent Mn K-edge spectra of o-YMnO{sub 3} indicates an extraordinary JT distortion and significant anisotropic Mn–O bonding within the ab plane in the o-YMnO{sub 3} film. Most importantly, although the orbital occupation of 3d electrons in o-YMnO{sub 3} filmsmore » is almost the same as that in single crystalline o-DyMnO{sub 3}, the JT distortion of o-YMnO{sub 3} films is larger than that of single crystalline o-DyMnO{sub 3}, deduced from the multiplet calculations. We speculate that this JT distortion predominantly contributes to the origin of the cycloidal spin deformation in bulk o-YMnO{sub 3}, because of a suppressed nearest-neighbor superexchange interaction and an enhanced next-nearest-neighbor superexchange interaction. These complementary results provide insight into the origin of the E-type magnetic configuration of o-YMnO{sub 3}.« less

  4. Using Extended Huckel Theory as a Platform to Introduce Jahn-Teller Distortion: The Spontaneous Distortion of 1,3,5,7-Cyclooctatetraene from a Perfect Octagon

    ERIC Educational Resources Information Center

    Sohlberg, Karl; Liu, Xiang

    2013-01-01

    Herein, a slightly enhanced version of extended Huckel molecular orbital theory is applied to demonstrate the spontaneous distortion of 1,3,5,7-cyclooctatetraene from a perfect octagon, a consequence of the Jahn-Teller effect. The exercise is accessible to students who have been introduced to basic quantum mechanics and extended Huckel molecular…

  5. Absence of Jahn-Teller transition in the hexagonal Ba 3CuSb 2O 9 single crystal

    DOE PAGES

    Katayama, Naoyuki; Kimura, Kenta; Han, Yibo; ...

    2015-07-13

    With decreasing temperature, liquids generally freeze into a solid state, losing entropy in the process. However, exceptions to this trend exist, such as quantum liquids, which may remain unfrozen down to absolute zero owing to strong quantum entanglement effects that stabilize a disordered state with zero entropy. Examples of such liquids include Bose-Einstein condensation of cold atoms, superconductivity, quantum Hall state of electron systems, and quantum spin liquid state in the frustrated magnets. Furthermore, recent studies have clarified the possibility of another exotic quantum liquid state based on the spin-orbital entanglement in FeSc2S4. To confirm this exotic ground state, experimentsmore » based on single-crystalline samples are essential. However, no such single-crystal study has been reported to date. Here, we report, to our knowledge, the first single-crystal study on the spin-orbital liquid candidate, 6H-Ba3CuSb2O9, and we have confirmed the absence of an orbital frozen state. In strongly correlated electron systems, orbital ordering usually appears at high temperatures in a process accompanied by a lattice deformation, called a static Jahn-Teller distortion. By combining synchrotron X-ray diffraction, electron spin resonance, Raman spectroscopy, and ultrasound measurements, we find that the static Jahn-Teller distortion is absent in the present material, which indicates that orbital ordering is suppressed down to the lowest temperatures measured. Lastly, we discuss how such an unusual feature is realized with the help of spin degree of freedom, leading to a spin-orbital entangled quantum liquid state.« less

  6. Free H₂ rotation vs Jahn-Teller constraints in the nonclassical trigonal (TPB)Co-H₂ complex.

    PubMed

    Gunderson, William A; Suess, Daniel L M; Fong, Henry; Wang, Xiaoping; Hoffmann, Christina M; Cutsail, George E; Peters, Jonas C; Hoffman, Brian M

    2014-10-22

    Proton exchange within the M-H2 moiety of (TPB)Co(H2) (Co-H2; TPB = B(o-C6H4P(i)Pr2)3) by 2-fold rotation about the M-H2 axis is probed through EPR/ENDOR studies and a neutron diffraction crystal structure. This complex is compared with previously studied (SiP(iPr)3)Fe(H2) (Fe-H2) (SiP(iPr)3 = [Si(o-C6H4P(i)Pr2)3]). The g-values for Co-H2 and Fe-H2 show that both have the Jahn-Teller (JT)-active (2)E ground state (idealized C3 symmetry) with doubly degenerate frontier orbitals, (e)(3) = [|mL ± 2>](3) = [x(2) - y(2), xy](3), but with stronger linear vibronic coupling for Co-H2. The observation of (1)H ENDOR signals from the Co-HD complex, (2)H signals from the Co-D2/HD complexes, but no (1)H signals from the Co-H2 complex establishes that H2 undergoes proton exchange at 2 K through rotation around the Co-H2 axis, which introduces a quantum-statistical (Pauli-principle) requirement that the overall nuclear wave function be antisymmetric to exchange of identical protons (I = 1/2; Fermions), symmetric for identical deuterons (I = 1; Bosons). Analysis of the 1-D rotor problem indicates that Co-H2 exhibits rotor-like behavior in solution because the underlying C3 molecular symmetry combined with H2 exchange creates a dominant 6-fold barrier to H2 rotation. Fe-H2 instead shows H2 localization at 2 K because a dominant 2-fold barrier is introduced by strong Fe(3d)→ H2(σ*) π-backbonding that becomes dependent on the H2 orientation through quadratic JT distortion. ENDOR sensitively probes bonding along the L2-M-E axis (E = Si for Fe-H2; E = B for Co-H2). Notably, the isotropic (1)H/(2)H hyperfine coupling to the diatomic of Co-H2 is nearly 4-fold smaller than for Fe-H2.

  7. Jahn-Teller distortion of Mn3+-occupied octahedra in red beryl from Utah indicated by optical spectroscopy

    NASA Astrophysics Data System (ADS)

    Fridrichová, Jana; Bačík, Peter; Ertl, Andreas; Wildner, Manfred; Dekan, Július; Miglierini, Marcel

    2018-01-01

    Red beryl from Utah is chemically homogeneous and contains only Fe < 0.163, Mn < 0.018, and Mg < 0.016 apfu. Channel sites contain only up to Cs 0.011, K 0.009, Rb 0.004, and Na 0.004 apfu. This suggests only very slight tetrahedral (Cs,K,Rb)Li□-1Be-1 substitution, octahedral Na(Fe2+,Mg)□-1Al-1 substitution can be excluded. Fe and Mn are trivalent as documented by Mössbauer spectroscopy and optical absorption spectroscopy. Red beryl optimized formula is ∼[(Cs,Rb,K)0.02□0.98]Σ1.00□1.00(Al1.79Fe3+0.16Mn3+0.02Ti4+0.02Mg0.01)Σ2.00Be3(Si6O18). Location of Mn3+ was estimated to the octahedral Al3+ site, other choices are improbable due to the bond-length requirements. No Mn3+-induced Jahn-Teller structural distortion was detected due to site symmetry restrictions and small Mn3+ content. However, optical spectroscopy shows broad band at ∼7190 cm-1 assigned to the excited level of the spin-allowed pseudo-tetragonal split E ground state of elongated six-fold Mn3+ coordination. Crystal field calculations indicate that the local Mn3+ environment complies well with crystal chemical expectations for Jahn-Teller distorted Mn3+O6 octahedra.

  8. Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

    PubMed

    Varandas, A J C; Sarkar, B

    2011-05-14

    Generalized Born-Oppenheimer equations including the geometrical phase effect are derived for three- and four-fold electronic manifolds in Jahn-Teller systems near the degeneracy seam. The method is readily extendable to N-fold systems of arbitrary dimension. An application is reported for a model threefold system, and the results are compared with Born-Oppenheimer (geometrical phase ignored), extended Born-Oppenheimer, and coupled three-state calculations. The theory shows unprecedented simplicity while depicting all features of more elaborated ones.

  9. Non percolative nature of the metal-insulator transition and persistence of local Jahn-Teller distortions in the rhombohedral regime of La 1-xCa xMnO 3

    DOE PAGES

    Shatnawi, Mouath; Bozin, Emil S.; Mitchell, J. F.; ...

    2016-04-25

    Evolution of the average and local crystal structure of Ca-doped LaMnO 3 has been studied across the metal to insulator (MI) and the orthorhombic to rhombohedral (OR) structural phase transitions over a broad temperature range for two Ca concentrations (x = 0.18,0.22). Combined Rietveld and high real space resolution atomic pair distribution function (PDF) analysis of neutron total scattering data was carried out with aims of exploring the possibility of nanoscale phase separation (PS) in relation to MI transition, and charting the evolution of local Jahn-Teller (JT) distortion of MnO 6 octahedra across the OR transition at T S~720 K.more » The study utilized explicit two-phase PDF structural modeling, revealing that away from T MI there is no evidence for nanoscale phase coexistence. The local JT distortions disappear abruptly upon crossing into the metallic regime both with doping and temperature, with only a small temperature-independent signature of quenched disorder being observable at low temperature as compared to CaMnO 3. The results hence do not support the percolative scenario for the MI transition in La 1–xCa xMnO 3 based on PS, and question its ubiquity in the manganites. In contrast to LaMnO 3 that exhibits long-range orbital correlations and sizable octahedral distortions at low temperature, the doped samples with compositions straddling the MI boundary exhibit correlations (in the insulating regime) limited to only ~1 nm with observably smaller distortions. In the x = 0.22 sample local JT distortions are found to persist across the OR transition and deep into the R phase (up to ~1050 K), where they are crystallographically prohibited. As a result, their magnitude and subnanometer spatial extent remain unchanged.« less

  10. Dynamical Jahn Teller distortion in single crystals of Cu(II) doped magnesium potassium phosphate hexahydrate: a variable temperature EPR study

    NASA Astrophysics Data System (ADS)

    PrabhuKantan, A.; Velavan, K.; Venkatesan, R.; Sambasiva Rao, P.

    2003-05-01

    Single crystal electron paramagnetic resonance (EPR) studies on Cu(II)-doped magnesium potassium phosphate hexahydrate have been carried out at room temperature. The temperature dependence of g and A values has been obtained for the polycrystalline sample and the ground state is unambiguously identified. These results indicate the existence of a dynamic Jahn-Teller distortion for Cu(II) ion. The g and A tensor direction cosines are evaluated and compared with Mg-O directions, which confirms that Cu(II) enters substitutionally in the lattice.

  11. Aggregate frequency width, nuclear hyperfine coupling and Jahn-Teller effect of Cu2+ impurity ion ESR in SrLaAlO4 dielectric resonator at 20 millikelvin

    NASA Astrophysics Data System (ADS)

    Hosain, M. A.; Le Floch, J.-M.; Krupka, J.; Tobar, M. E.

    2018-01-01

    The impurity paramagnetic ion, Cu2+ substitutes Al in the SrLaAlO4 single crystal lattice, this results in a CuO6 elongated octahedron, and the resulting measured g-factors satisfy four-fold axes variation condition. The aggregate frequency width of the electron spin resonance with the required minimum level of impurity concentration has been evaluated in this single crystal SrLaAlO4 at 20 millikelvin. Measured parallel hyperfine constants, A\\Vert Cu , were determined to be -155.7×10-4~cm-1, ~ -163.0×10-4~cm-1, ~ -178.3×10-4~cm-1 and -211.1×10-4~cm-1 at 9.072~GHz~(WGH4, 1, 1) for the nuclear magnetic quantum number M_I=+\\frac{3}{2}, +\\frac{1}{2}, -\\frac{1}{2} , and -\\frac{3}{2} respectively. The anisotropy of the hyperfine structure reveals the characteristics of the static Jahn-Teller effect. The second-order-anisotropy term, ˜ (\\fracspin{-orbit~coupling}{10D_q}){\\hspace{0pt}}2 , is significant and cannot be disregarded, with the local strain dominating over the observed Zeeman-anisotropy-energy difference. The Bohr electron magneton, β=9.23× 10-24 JT-1 , (within -0.43% so-called experimental error) has been found using the measured spin-Hamiltonian parameters. Measured nuclear dipolar hyperfine structure parameter P\\Vert=12.3×10-4~cm-1 shows that the mean inverse third power of the electron distance from the nucleus is < r-3_q>≃ 5.23 a.u. for Cu2+ ion in the substituted Al3+ ion site assuming nuclear electric quadruple moment Q=-0.211 barn.

  12. High-Resolution Laser Spectroscopy of Free Radicals in Nearly Degenerate Electronic States

    NASA Astrophysics Data System (ADS)

    Liu, Jinjun

    2017-06-01

    Rovibronic structure of molecules in orbitally degenerate electronic states including Renner-Teller (RT) and Jahn-Teller (JT) active molecules has been extensively studied. Less is known about rotational structure of polyatomic molecules in nearly degenerate states, especially those with low (e.g., C_s) symmetry that are subject to the pseudo-Jahn-Teller (pJT) effect. In the case of free radicals, the unpaired electron further complicates energy levels by inducing spin-orbit (SO) and spin-rotation (SR) splittings. Asymmetric deuteration or methyl substitution of C_{3v} free radicals such as CH_3O, CaCH_3, and CaOCH_3 lowers the molecular symmetry, lifts the vibronic degeneracy, and reduces the JT effect to the pJT effect. New spectroscopic models are required to reproduce the rovibronic structure and simulate the experimentally obtained spectra of pJT-active free radicals. It has been found that rotational and fine-structure analysis of spectra involving nearly degenerate states may aid in vibronic analysis and interpretation of effective molecular constants. Especially, SO and Coriolis interactions that couple the two states can be determined accurately from fitting the experimental spectra. Coupling between the two electronic states also affects the intensities of rotational and vibronic transitions. The study on free radicals in nearly degenerate states provides a promising avenue of research which may bridge the gap between symmetry-induced degenerate states and the Born-Oppenheimer (BO) limit of unperturbed electronic states.

  13. Ab initio theory of spin-orbit coupling for quantum bits in diamond exhibiting dynamic Jahn-Teller effect

    NASA Astrophysics Data System (ADS)

    Gali, Adam; Thiering, Gergő

    Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).

  14. An EPR investigation of the dynamic Jahn-Teller effect in SrCl2:y(2 plus) and SrCl2:Sc(2 plus)

    NASA Technical Reports Server (NTRS)

    Herrington, J. R.; Estle, T. L.; Boatner, L. A.

    1972-01-01

    EPR spectra have been observed for SrCl2:Y(2+) and SrCl2:Sc(2+) at liquid helium temperatures. At 1.2 K the spectra were dominated by anisotropic hyperfine patterns whose lineshapes and angular dependences were explained using second order solutions of the effective Hamiltonian for an isolated 2Eg state split by large random internal strains. Pronounced asymmetries in some of the strin produced lineshapes for Srcl2:Sc(2+) are shown to result from second order terms in the solution of the effective Hamiltonian. Coexisting with the anisotropic hyperfine patterns are weak nearly isotropic hyperfine patterns with typical lineshapes. Variations in the apparent intensity of lines in these weak hyperfine patterns as functions of the applied magnetic field direction and temperature imply that these lines result from averaging by vibronic relaxation of a portion of the anisotropic pattern. The effective Hamiltonian parameters for SrCl2:La(2+), SrCl2:y(2+), and SrCl2:SC(2+) are analyzed in terms of crystal field theory modified to include a dynamic Jahn-Teller effect.

  15. Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

    PubMed

    Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

    2003-11-26

    DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

  16. Rotational and Fine Structure of Pseudo-Jahn Molecules with C_1 Symmetry

    NASA Astrophysics Data System (ADS)

    Liu, Jinjun

    2016-06-01

    It has been found in our previous works that rotational and fine-structure analysis of spectra involving nearly degenerate electronic states may aid in interpretation and analysis of the vibronic structure, specifically in the case of pseudo-Jahn-Teller (pJT) molecules with C_s symmetry. The spectral analysis of pJT derivatives (isopropoxy and cyclohexoxy of a prototypical JT molecule (the methoxy radical) allowed for quantitative determination of various contributions to the energy separation between the nearly degenerate electronic states, including the relativistic spin-orbit (SO) effect, the electrostatic interaction, and their zero-point energy difference. These states are coupled by SO and Coriolis interactions, which can also be determined accurately in rotational and fine structure analysis. Most recently, the spectroscopic model for rotational analysis of pJT molecules has been extended for analysis of molecules with C_1 symmetry, i.e., no symmetry. This model includes the six independently determinable components of the spin-rotation (SR) tensor and the three components of the SO and Coriolis interactions. It has been employed to simulate and fit high-resolution laser-induced fluorescence (LIF) spectra of jet-cooled alkoxy radicals with C_1 symmetry, including the 2-hexoxy and the 2-pentoxy radicals, as well as previously recorded LIF spectrum of the trans-conformer (defined by its OCCC dihedral angle) of the 2-butoxy radical. Although the LIF spectra can be reproduced by using either the SR constants or SO and Coriolis constants, the latter simulation offers results that are physically more meaningful whereas the SR constants have to be regarded as effective constants. Furthermore, we will review the SO and Coriolis constants of alkoxy radicals that have been investigated, starting from the well-studied methoxy radical (CH_3O). J. Liu, D. Melnik, and T. A. Miller, J. Chem. Phys. 139, 094308 (2013) J. Liu and T. A. Miller, J. Phys. Chem. A 118, 11871

  17. Jahn-Teller transition in TiF3 investigated using density-functional theory

    NASA Astrophysics Data System (ADS)

    Perebeinos, Vasili; Vogt, Tom

    2004-03-01

    We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

  18. Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and Hund.

    PubMed

    Kozuch, Sebastian

    2015-07-14

    The π bond shifting (automerization) by carbon tunneling of cyclopropenyl anions was computationally analyzed by the small curvature tunneling methodology. Similar to other antiaromatic cases, the process is hindered by substituents departing from planarity, since these groups must be realigned along with the π bond shifting. With hydrogens as substituents the tunneling is extremely fast, in a case of both heavy and light atom tunneling. But, with more massive substituents (such as Me and F), and especially with longer groups (such as CN), the tunneling probability is reduced or even virtually canceled. The automerization of triphenylcyclopropyl anion by tunneling was supposed to be impossible due to the high mass of the phenyl groups. However, it was found that the ground state of this species is actually a D3h aromatic triplet, a single-well system that cannot undergo automerization. For this and other systems with π acceptor groups, the superposition of states that generates the second-order Jahn-Teller distortion is diminished, and by Hund's rule, the triplet results in the ground state.

  19. Effect of dynamics on the elastic softening of vacancies in Si

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shirai, Koun; Ishisada, Jun

    2014-02-21

    Recently, elastic softening at temperatures below 20 K has been observed in nondoped floating zone silicon. From the experimental analysis, it has been suggested that this softening is caused by an intrinsic vacancy defect through the Jahn-Teller (JT) effect. We have theoretically studied the relations between softening and the vacancies. The ground state of the JT distortion is stiff. However, by considering atomistic dynamical and anharmonic effects, it is found that low-energy excitations exist in the E-mode distortion and that different polarizations of the E-distortion can be easily interchanged. The calculated energy barriers for the reorientation of JT distortions aremore » consistent with other experiments and calculations. This low-lying mode can be the cause of softening in the elastic responses.« less

  20. The effect of external magnetic field on the Raman peaks in manganites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sahu, A. K., E-mail: ajitsahu@seemantaengg.ac.in; Rout, G. C.

    2014-04-24

    We report here a microscopic theoretical model study exhibiting the effect of external magnetic field on the Raman excitation peaks in the CMR manganite system. The Hamiltonian consists of Jahn-Teller (J-T) distortion in e{sub g} band, the double exchange interaction and the Heisenberg spin-spin interaction. Further the phonons are coupled to e{sub g} band electrons, J-T distorted e{sub g} band and the double exchange interaction. The Raman spectral intensity is calculated from the imaginary part of the phonon Green function. The spectra exhibits three peaks besides a very weak high energy peak. The magnetic field effect on these peaks aremore » reported.« less

  1. Orbital effects in cobaltites by neutron scattering

    NASA Astrophysics Data System (ADS)

    Louca, Despina

    2005-03-01

    The orbital degree of freedom can play a central role in the physics of transition metal perovskite oxides because of its intricate coupling with other degrees of freedom such as spin, charge and lattice. In this talk the case of La1-xSrxCoO3 will be presented. Using elastic and inelastic neutron scattering, we investigated the thermal evolution of the local atomic structure and lattice dynamics in the pure sample and with the addition of charge carriers as the system crosses over from a paramagnetic insulator to a ferromagnetic metal. In LaCoO3, the thermal activation of the Co ions from a nonmagnetic ground state to an intermediate spin state gives rise to orbital degeneracy. This leads to Jahn-Teller distortions that are dynamical in nature. Doping stabilizes the intermediate spin configuration of the Co ions in the paramagnetic insulating phase. Evidence for local static Jahn-Teller distortions is observed but without long-range ordering. The size of the JT lattice is proportional to the amount of charge. However, with cooling to the metallic phase, static JT distortions disappear for x <= 30 %, the percolation limit. This coincides with narrowing of two modes at φ=22,nd,4,eV in the phonon spectrum in which we argue is due to localized dynamical JT fluctuations^1. The implications of the orbital effects to the structural and magnetic properties will be discussed. ^1D. Louca and J. L. Sarrao, Phys. Rev. Lett. 91, 155501 (2003).

  2. High-pressure behavior of cuprospinel CuFe 2O 4: Influence of the Jahn-Teller effect on the spinel structure

    DOE PAGES

    Kyono, Atsushi; Gramsch, Stephen A.; Nakamoto, Yuki; ...

    2015-08-14

    The Jahn-Teller-effect at Cu 2+ in cuprospinel CuFe 2O 4 was investigated using high-pressure, single crystal synchrotron x-ray diffraction (XRD) techniques at beamline BL10A at the Photon Factory, KEK, Japan. Six data sets were collected in the pressure range from ambient to 5.9 GPa at room temperature. Structural refinements based on the data were performed at 0.0, 1.8, 2.7, and 4.6 GPa. The unit cell volume of cuprospinel decreases continuously from 590.8 (6) Å 3 to 579.5 (8) Å 3 up to 3.8 GPa. Leastsquares fitting to a third-order Birch-Murnaghan equation of state yields zero-pressure volume V 0 = 590.7more » (1) Å 3 and bulk modulus K 0 = 188.1 (4.4) GPa with K’ fixed at 4.0. The crystal chemical composition determined by electron-probe analysis and x-ray site-occupancy refinement is represented as [Cu 0.526Fe 0.474] [6][Cu 0.074Fe 1.926]O 4. Most of the Cu 2+ are preferentially distributed onto the tetrahedral (T) site of the spinel structure. At 4.6 GPa, a cubic-tetragonal phase transition is indicated by a splitting of the a axis of the cubic structure into a smaller a axis and a longer c axis, with unit cell parameters a = 5.882 (1) Å and c = 8.337 (1) Å. The tetragonal crystal structure with space group I4 1/amd was refined to R1 = 0.0182 and wR2 = 0.0134 using observed 35 x-ray reflections. At the T site, the tetrahedral O-T-O bond angles along the c-axis direction of the unit cell decreases slightly from 109.47 ° to 108.7 (4) °, which generates a stretched tetrahedral geometry along the c-axis. The cubic-totetragonal transition induced by the Jahn-Teller effect at Cu 2+ is attributable to the angular distortion at the tetrahedral site. At the octahedral (M) site, on the other hand, the two M-O bonds parallel to the caxis are shortened with respect to the four M-O bonds parallel to the ab-plane, which are lengthened as a result of the phase transition, leading to a compressed octahedral geometry along the c-axis. With the competing distortions

  3. On the Mechanism of D-Wave High TC Superconductivity by the Interplay of Jahn-Teller Physics and Mott Physics

    NASA Astrophysics Data System (ADS)

    Ushio, H.; Matsuno, S.; Kamimura, H.

    2011-01-01

    In the present paper we will discuss two important roles of the interplay of Jahn-Teller physics and Mott physics. One is the small Fermi surface. The "Fermi arcs" observed in ARPES should be one of the edges of small Fermi pockets, based on the Kamimura-Suwa model (K-S model). This prediction is consistent with ARPES results by Tanaka et al. Another is the mechanism of superconductivity in cuprates. This can be explained by the interplay of strong electron-phonon interactions and local AF order. It is shown that the characteristic phase difference of wave functions between up- and down-spin carriers in the presence of the local AF order leads to the superconducting gap of dx2-y2 symmetry even in the phonon-involved mechanism.

  4. Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures.

    PubMed

    Lee, Stephen; Hoffmann, Roald

    2002-05-01

    Transition metal elements, alloys, and intermetallic compounds often adopt the body centered cubic (bcc) and face centered cubic (fcc) structures. By comparing quantitative density functional with qualitative tight-binding calculations, we analyze the electronic factors which make the bcc and fcc structures energetically favorable. To do so, we develop a tight-binding function, DeltaE(star), a function that measures the energetic effects of transferring electrons within wave vector stars. This function allows one to connect distortions in solids to the Jahn-Teller effect in molecules and to provide an orbital perspective on structure determining deformations in alloys. We illustrate its use by considering first a two-dimensional square net. We then turn to three-dimensional fcc and bcc structures, and distortions of these. Using DeltaE(star), we rationalize the differences in energy of these structures. We are able to deduce which orbitals are responsible for instabilities in seven to nine valence electron per atom (e(-)/a) bcc systems and five and six e(-)/a fcc structures. Finally we demonstrate that these results account for the bcc and fcc type structures found in both the elements and binary intermetallic compounds of group 4 through 9 transition metal atoms. The outline of a theory of metal structure deformations based on loss of point group operation rather than translational symmetry is presented.

  5. Theoretical Study of the Jahn-Teller effect in CH3CN+ (X2E) and CD3CN+ (X2E): multimode spin-vibronic energy level calculations.

    PubMed

    Zhang, Shiyang; Mo, Yuxiang

    2009-10-15

    The spin-vibronic energy levels for CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) have been calculated using a diabatic model including multimode vibronic couplings and spin-orbit interaction without adjusting any parameter. The diabatic potential energy surfaces are represented by the Taylor expansions including linear, quadratic and bilinear vibronic coupling terms. The normal coordinates used in the Taylor expansion were expressed by the mass-weighted Cartesian coordinates. The adiabatic potential energy surfaces for CH(3)CN(+) and CD(3)CN(+) were calculated at the level of CASPT2/cc-pvtz, and the spin-orbit coupling constant was calculated at the level of MRCI/CAS/cc-pvtz. The spin-orbit energy splittings for the ground vibrational states of CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are 20 and 16 cm(-1), respectively, which are resulted from the quenching of the spin-orbit coupling strength of 51 cm(-1). The calculated spin-vibronic levels are in good agreement with the experimental data. The calculation results show that the Jahn-Teller effects in CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are essential to understand their spin-vibronic energy structure.

  6. Underlying theory of a model for the Renner-Teller effect in tetra-atomic molecules: X(2)Πu electronic state of C2H2(+).

    PubMed

    Perić, M; Jerosimić, S; Mitić, M; Milovanović, M; Ranković, R

    2015-05-07

    In the present study, we prove the plausibility of a simple model for the Renner-Teller effect in tetra-atomic molecules with linear equilibrium geometry by ab initio calculations of the electronic energy surfaces and non-adiabatic matrix elements for the X(2)Πu state of C2H2 (+). This phenomenon is considered as a combination of the usual Renner-Teller effect, appearing in triatomic species, and a kind of the Jahn-Teller effect, similar to the original one arising in highly symmetric molecules. Only four parameters (plus the spin-orbit constant, if the spin effects are taken into account), which can be extracted from ab initio calculations carried out at five appropriate (planar) molecular geometries, are sufficient for building up the Hamiltonian matrix whose diagonalization results in the complete low-energy (bending) vibronic spectrum. The main result of the present study is the proof that the diabatization scheme, hidden beneath the apparent simplicity of the model, can safely be carried out, at small-amplitude bending vibrations, without cumbersome computation of non-adiabatic matrix elements at large number of molecular geometries.

  7. Study of Topological Effects Concerning the Lowest A″ and the Three A' States for the CO2(+) Ion.

    PubMed

    Dhindhwal, Vikash; Baer, Michael; Sathyamurthy, N

    2016-05-19

    A study of the topological effects, viz., the Jahn-Teller (JT) and Renner-Teller (RT) effects, in CO2(+) has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state-averaged CASSCF level using the cc-pVTZ basis set for the lowest three A' states and one A″ state along a circular contour. Using the NACTs, the privileged adiabatic-to-diabatic transformation (ADT) angles (γ12) for 1A' and 2A' states of CO2(+) have been calculated along various circular contours. Employing one of the oxygen atoms as the test particle exposed two conical intersections (ci) located on each side of the CO diatom. The main purpose of this study is to explore the possibility of forming reliable diabatic potential energy surfaces for this system. Success in achieving this goal is guaranteed by the ability to calculate quantized privileged ADT angles along closed contours covering large regions in configuration space (see, e.g., J. Phys. Chem. A 2014 , 118 , 6361 ). The calculations were carried out for two and three JT states. In most cases very nice quantization has been achieved although the calculations were frequently done, as required, for large regions in configuration space (sometimes ≥18 Å(2)). In one case, for which the quantization was not gratifying, the inclusion of the RT effect modified it considerably.

  8. Vibronic Analysis for widetilde{B} - widetilde{X} Transition of Isopropoxy Radical

    NASA Astrophysics Data System (ADS)

    Chhantyal-Pun, Rabi; Miller, Terry A.

    2013-06-01

    Alkoxy radicals are important intermediates in combustion and atmospheric chemistry. Alkoxy radicals are also of significant spectroscopic interest for the study of Jahn Teller and pseudo Jahn Teller effects, involving the widetilde{X} and widetilde{A} states. The Jahn Teller effect has been studied in methoxy. Substitution of one or two hydrogens by methyl groups transforms the interaction to a pseudo Jahn Teller effect in ethoxy and isopropoxy. Previously, moderate resolution scans have been obtained for widetilde{B} - widetilde{X} and widetilde{B} - widetilde{A} transition systems, the latter observable at higher temperature. These measurements have shown that the widetilde{X} and widetilde{A} states of isopropoxy are separated by only 60.7(7) cm^{-1} which indicates a strong pseudo Jahn Teller effect in the widetilde{X} state. Such pseduo Jahn Teller coupling should also introduce additional bands into the widetilde{B} - widetilde{X} spectrum and a number of weaker transitions have been observed which may be caused by such effects. In this talk we present a vibronic analysis for the widetilde{B} - widetilde{X} transition based on the experimental results and also the results from recent quantum chemistry calculations.

  9. Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer.

    PubMed

    Chowdhury, Chandra; Jahiruddin, Sheik; Datta, Ayan

    2016-04-07

    Phosphorene (Pn) is stabilized as a layered material like graphite, yet it possess a natural direct band gap (Eg = 2.0 eV). Interestingly, unlike graphene, Pn exhibits a much richer phase diagram which includes distorted forms like the stapler-clip (black Pn, α form) and chairlike (blue Pn, β form) structures. The existence of these phases is attributed to pseudo-Jahn-Teller (PJT) instability of planar hexagonal P6(6-) rings. In both cases, the condition for vibronic instability of the planar P6(6-) rings is satisfied. Doping with electron donors like tetrathiafulvalene and tetraamino-tetrathiafulvalene and electron acceptors like tetracyanoquinodimethane and tetracyanoethylene convert blue Pn into N-type and black Pn into efficient P-type semiconductors, respectively. Interestingly, pristine blue Pn, an indirect gap semiconductor, gets converted into a direct gap semiconductor on electron or hole doping. Because of comparatively smaller undulation in blue Pn (with respect to black Pn), the van der Waals interactions between the dopants and blue Pn is stronger. PJT distortions for two-dimensional phosphorus provides a unified understanding of structural features and chemical reactivity in its different phases.

  10. Symmetry breaking in the planar configurations of disilicon tetrahalides: Pseudo-Jahn-Teller effect parameters, hardness and electronegativity.

    PubMed

    Kouchakzadeh, Ghazaleh; Nori-Shargh, Davood

    2015-11-21

    CCSD(T), MP2, LC-BLYP, LC-ωPBE and B3LYP methods with the Def2-TZVPP basis set and natural bond orbital (NBO) interpretations were performed to investigate the correlations between the Pseudo-Jahn-Teller Effect (PJTE) parameters [i.e. vibronic coupling constant values (F), energy gaps between reference states (Δ) and the primary force constant (K0)], structural and configurational properties, global hardness, global electronegativity, natural bond orders, stabilization energies associated with electron delocalizations and natural atomic charges of disilicon tetrafluoride (1), disilicon tetrachloride (2), disilicon tetrabromide (3) and disilicon tetraiodide (4). All levels of theory showed the trans-bent (C2h) configurations as the energy minimum structures of compounds 1-4, and the flap angles between the X2Si planes and the Si=Si bonds in the distorted (C2h) configurations decrease from compound 1 to compound 4. The negative curvatures of the ground state electronic configurations and the positive curvatures of the excited states of the adiabatic potential energy surfaces (APESs) which resulted from the mixing of the ground Ag and excited B2g states are due to the PJTE (i.e. PJT(Ag + B2g) ⊗ b2g problem). Contrary to the usual expectation, with the decrease of the energy gaps between reference states (Δ), the PJTE stabilization energy, E(PJT), decreases from compound 1 to compound 4. The canonical molecular orbital (CMO) analysis revealed that the contributions of the ψ(HOMO)(b3u) and ψL(UMO)(b1u) molecular orbitals in the vibronic coupling constant (F) decrease from compound 1 to compound 4. This fact clearly justifies the decrease of the vibronic coupling constant (F) and the primary force constant (the force constant without the PJTE) values on going from compound 1 to compound 4, leading to the decrease of the negative curvatures of the ground state electronic configuration curves of their corresponding APESs. The results obtained showed that the

  11. Pseudo Jahn-Teller coupling in trioxides XO3(0,1,-1) with 22 and 23 valence electrons

    NASA Astrophysics Data System (ADS)

    Grein, Friedrich

    2013-05-01

    D3h and C2v geometries and energies, vertical excitation energies, as well as minimal energy paths as function of the O1(z)-X-O2 angle α were obtained for XO3(0,1,-1) (X = B, Al, Ga; C, Si, Ge; N, P, As; S, Se) molecules and ions with 22 and 23 valence electrons (VE), using density functional theory (DFT), coupled cluster with single and double substitutions with noniterative triple excitations (CCSD(T)), equation of motion (EOM)-CCSD, time-dependent DFT, and multi-reference configuration interaction methods. It is shown that pseudo Jahn-Teller (PJT) coupling increases as the central atom X becomes heavier, due to decreases in excitation energies. As is well known for CO3, the excited 1E' states of the 22 VE systems SiO3, GeO3; NO_3 ^ +, PO3+, AsO3+; BO3-, AlO3-, GaO3- have strong vibronic coupling with the 1A1' ground state via the e' vibrational modes, leading to a C2v minimum around α = 145°. For first and second row X atoms, there is an additional D3h minimum (α = 120°). Interacting excited states have minima around 135°. In the 23 VE systems CO3-, SiO3-; NO3, PO3; SO3+, coupling of the excited 2E' with the 2A2' ground state via the e' mode does not generate a C2v state. Minima of interacting excited states are close to 120°. However, due to very strong PJT coupling, a double-well potential is predicted for GeO3-, AsO3, and SeO3+, with a saddle point at D3h symmetry. Interaction of the b2 highest occupied molecular orbital with the b2 lowest unoccupied molecular orbital, both oxygen lone pair molecular orbitals, is seen as the reason for the C2v stabilization of 22 VE molecules.

  12. Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

    NASA Astrophysics Data System (ADS)

    Peters, William K.; Tiwari, Vivek; Jonas, David M.

    2017-11-01

    The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

  13. Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer.

    PubMed

    Peters, William K; Tiwari, Vivek; Jonas, David M

    2017-11-21

    The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

  14. Eu/RG absorption and excitation spectroscopy in the solid rare gases: state dependence of crystal field splitting and Jahn-Teller coupling.

    PubMed

    Byrne, Owen; McCaffrey, John G

    2011-03-28

    Absorption spectroscopy recorded for annealed samples of matrix-isolated atomic europium reveals a pair of thermally stable sites in Ar and Kr while a single site exists in Xe. Plots of the matrix shifts of the visible s → p bands versus host polarizability, allowed the association of the single site in Xe and the blue sites in Ar and Kr. On the basis of the similar ground state bond lengths expected for the Eu-rare gas (RG) diatomics and the known Na-RG molecules, the blue sites are attributed to Eu occupancy in the smaller tetra-vacancy while the red sites are proposed to arise from hexa-vacancy sites. Both sites are of cubic symmetry, consistent with the pronounced Jahn-Teller structure present on the y(8)P ← a(8)S(7/2) transition for these bands in the three hosts studied. Site-selective excitation spectroscopy has been used to reanalyze complex absorption spectra previously published by Jakob et al. [Phys. Lett. A 57, 67 (1976)] for the near-UV f → d transitions. On the basis that a pair of thermally stable sites exist in solid argon, the occurrence of crystal field splitting has been identified to occur for the J ≥ 5/2 level of the (8)P state when isolated in these two sites with cubic symmetry. From a detailed lineshape analysis, the magnitude of the crystal field splittings on the J = 5/2 level in Ar is found to be 105 and 123 cm(-1) for the red and blue sites, respectively.

  15. Jahn–Teller Assisted Na Diffusion for High Performance Na Ion Batteries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Xin; Wang, Yan; Wu, Di

    2016-08-30

    Na energy storage technology is strategically attractive for large scale applications such as grid energy storage. Here, we show in this paper that there is a clear relation between the Jahn$-$Teller activity of a transition metal ion at the end of charge and the mobility of Na in a cathode material. This is particularly important as mobility at the end of charge limits the capacity of current materials. Consequently, by using this classical piece of physics in the battery world, it is possible to create higher capacity Na-cathode materials. Even more exciting is that the ideal element to impart thismore » effect on cathodes is Fe, which is the least expensive of the transition metal oxides and can therefore enable low cost cathode materials.« less

  16. α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8: new quaternary mixed metal oxides composed of only second-order Jahn-Teller distortive cations.

    PubMed

    Kim, Yeong Hun; Lee, Dong Woo; Ok, Kang Min

    2013-10-07

    Three new quaternary scandium vanadium selenium/tellurium oxides, α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8 have been synthesized through hydrothermal and standard solid-state reactions. Although all three reported materials are stoichiometrically similar, they exhibit different crystal structures: α-ScVSe2O8 has a three-dimensional framework structure consisting of ScO6, VO6, and SeO3 groups. β-ScVSe2O8 reveals another three-dimensional framework composed of ScO7, VO5, and SeO3 polyhedra. ScVTe2O8 shows a layered structure with ScO6, VO4, and TeO4 polyhedra. Interestingly, the constituent cations, that is, Sc(3+), V(5+), Se(4+), and Te(4+) are all in a distorted coordination environment attributable to second-order Jahn-Teller (SOJT) effects. Complete characterizations including infrared spectroscopy, elemental analyses, thermal analyses, dipole moment calculation, and the magnitudes of out-of-center distortions for the compounds are reported. Transformation reactions suggest that α-ScVSe2O8 may change to β-ScVSe2O8, and then to Sc2(SeO3)3·H2O under hydrothermal conditions.

  17. Anharmonic rattling vibrations effects in the ESR of Er 3+ doped SmB 6 Kondo insulator

    DOE PAGES

    Lesseux, G. G.; Rosa, P. F. S.; Fisk, Z.; ...

    2017-01-23

    We report X-band Electron Spin Resonance (ESR) experiments on ≈ 0.2% and ≈ 0.7 % Er 3+ doped SmB 6 at low temperature (4 K - 40 K). The crystal field ground state of Er 3+ in SmB 6 is a Γ 8 quartet with a nearby Γ 6 excited doublet. The angular dependence of the resonances is not consistent with transitions between pure cubic crystal field states. The data were interpreted in terms of a dynamic Jahn-Teller (JT) effect by a coupling to Γ 3 vibrational modes, which we propose to originate from the rattling of the small Ermore » 3+ ions in the large SmB6 cage. Our data show an anisotropic pair of E and E’ resonances at g ≈ 4.4 and two nearly isotropic signals at g ≈ 5.8, one intense and narrow (A vibrational mode) and the other broad and faint, which we attribute to Er 3+ ions at lattice sites which are strongly affected by strain, defects and/or extrinsic Al impurities that inhibits the JT effects. Our results are in general consistent with those previously reported by Sturm et al. In addition to the angular dependence of the lines, we discuss the intensities, g-values and the linewidths of the Er 3+ transitions as a function of temperature.« less

  18. Assigning the low lying vibronic states of CH3O and CD3O

    NASA Astrophysics Data System (ADS)

    Johnson, Britta A.; Sibert, Edwin L.

    2017-05-01

    The assignment of lines in vibrational spectra in strongly mixing systems is considered. Several low lying vibrational states of the ground electronic X˜ 2E state of the CH3O and CD3O radicals are assigned. Jahn-Teller, spin-orbit, and Fermi couplings mix the normal mode states. The mixing complicates the assignment of the infrared spectra using a zero-order normal mode representation. Alternative zero-order representations, which include specific Jahn-Teller couplings, are explored. These representations allow for definitive assignments. In many instances it is possible to plot the wavefunctions on which the assignments are based. The plots, which are shown in the adiabatic representation, allow one to visualize the effects of various higher order couplings. The plots also enable one to visualize the conical seam and its effect on the wavefunctions. The first and the second order Jahn-Teller couplings in the rocking motion dominate the spectral features in CH3O, while first order and modulated first order couplings dominate the spectral features in CD3O. The methods described here are general and can be applied to other Jahn-Teller systems.

  19. Unconventional high-Tc superconductivity in fullerides.

    PubMed

    Takabayashi, Yasuhiro; Prassides, Kosmas

    2016-09-13

    A3C60 molecular superconductors share a common electronic phase diagram with unconventional high-temperature superconductors such as the cuprates: superconductivity emerges from an antiferromagnetic strongly correlated Mott-insulating state upon tuning a parameter such as pressure (bandwidth control) accompanied by a dome-shaped dependence of the critical temperature, Tc However, unlike atom-based superconductors, the parent state from which superconductivity emerges solely by changing an electronic parameter-the overlap between the outer wave functions of the constituent molecules-is controlled by the C60 (3-) molecular electronic structure via the on-molecule Jahn-Teller effect influence of molecular geometry and spin state. Destruction of the parent Mott-Jahn-Teller state through chemical or physical pressurization yields an unconventional Jahn-Teller metal, where quasi-localized and itinerant electron behaviours coexist. Localized features gradually disappear with lattice contraction and conventional Fermi liquid behaviour is recovered. The nature of the underlying (correlated versus weak-coupling Bardeen-Cooper-Schrieffer theory) s-wave superconducting states mirrors the unconventional/conventional metal dichotomy: the highest superconducting critical temperature occurs at the crossover between Jahn-Teller and Fermi liquid metal when the Jahn-Teller distortion melts.This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'. © 2016 The Author(s).

  20. Transient simulation of a miniature Joule-Thomson (J-T) cryocooler with and without the distributed J-T effect

    NASA Astrophysics Data System (ADS)

    Damle, R. M.; Atrey, M. D.

    2015-01-01

    The aim of this work is to develop a transient program for the simulation of a miniature Joule-Thomson (J-T) cryocooler to predict its cool-down characteristics. A one dimensional transient model is formulated for the fluid streams and the solid elements of the recuperative heat exchanger. Variation of physical properties due to pressure and temperature is considered. In addition to the J-T expansion at the end of the finned tube, the distributed J-T effect along its length is also considered. It is observed that the distributed J-T effect leads to additional cooling of the gas in the finned tube and that it cannot be neglected when the pressure drop along the length of the finned tube is large. The mathematical model, method of resolution and the global transient algorithm, within a modular object-oriented framework, are detailed in this paper. As a part of verification and validation of the developed model, cases available in the literature are simulated and the results are compared with the corresponding numerical and experimental data.

  1. a Zero-Order Picture of the Infrared Spectrum for the Methoxy Radical: Assignment of States

    NASA Astrophysics Data System (ADS)

    Johnson, Britta; Sibert, Edwin

    2016-06-01

    The ground tilde{X}^2E vibrations of the methoxy radical have intrigued both experimentalists and theorists alike due to the presence of a conical intersection at the C3v molecular geometry. This conical intersection causes methoxy's vibrational spectrum to be strongly influenced by Jahn-Teller vibronic coupling which leads to large amplitude vibrations and extensive mixing of the two lowest electronic states. This coupling combined with spin-orbit and Fermi couplings greatly complicates the assignments of states. Using the potential force field and calculated spectra of Nagesh and Sibert1,2, we assign quantum numbers to the infrared spectrum. When the zero-order states are the diabatic normal mode states, there is sufficient mode mixing that the normal mode quantum numbers are poor labels for the final states. We define a series of zero-order Hamiltonians which include additional coupling elements beyond the normal mode picture but still allow for the assignment of Jahn-Teller quantum numbers. In methoxy, the two lowest frequency e} modes, the bend (q_5) and the rock (q_6), are the modes with the strongest Jahn-Teller coupling. In general, a zero-order Hamiltonian which includes first-order Jahn-Teller coupling in q_6 is sufficient for most states of interest. Working in a representation which includes first-order Jahn-Teller coupling in q_6, we identify states in which additional coupling elements must be included; these couplings include first-order Jahn-Teller coupling in q_5, higher order Jahn-Teller coupling in q_5 and q_6, and, in the dueterated case, Jahn-Teller coupling which is modulated by the corresponding a modes. [^1] Nagesh, J.; Sibert, E. L. J. Phys. Chem. A 2012, 116, 3846-3855. Lee, Y.F.; Chou, W.T.; Johnson, B.A.; Tabor, D.P. ; Sibert, E.L.; Lee, Y.P. J. Mol. Spectrosc. 2015, 310, 57-67. Barckholtz, T. A.; Miller, T. A. Int. Revs. in Phys. Chem. 1998, 17, 435-524.

  2. Structure and Stability of Carboxylate Complexes. 20. Diaqua Bis(methoxyacetato) Complexes of Nickel(II), Copper(II), and Zinc(II): A Structural Study of the Dynamic Pseudo-Jahn-Teller Effect.

    PubMed

    Prout, Keith; Edwards, Alison; Mtetwa, Victor; Murray, Jon; Saunders, John F.; Rossotti, Francis J. C.

    1997-06-18

    The crystal structure of trans-diaquabis(methoxyacetato)copper(II), C(6)H(14)O(8)Cu, has been determined by neutron diffraction at 4.2 K (monoclinic, P2(1)/n, a = 6.88(1), b = 7.19(1), c = 9.77(2) Å, gamma = 95.7(1) degrees, (Z = 2)) and by X-ray diffraction at 125, 165, 205, 240, 265, 295, and 325 K. These measurements show that there is no phase change in the temperature range 4.2-325 K. The copper(II) coordination at 4.2 K is a tetragonally distorted elongated rhombic octahedron (Cu-OOC 1.955(1), Cu-OMe 2.209(1), and Cu-OH(2) 2.031(2) Å). As the temperature increases to 325 K, the Cu-OOC bonds shorten slightly to 1.934(5) Å, the Cu-OMe bonds shorten more markedly to 2.137(4) Å, and Cu-OH(2) lengthens to 2.155(6) Å to give a tetragonally distorted compressed rhombic octahedron. For comparison the structure of the isomorphous nickel(II) complex (monoclinic, P2(1)/n, a = 6.633(1), b = 7.192(1), c = 10.016(2) Å, gamma = 98.30(2) degrees, (Z = 2)) has been redetermined at 295 K and the structure of the analogous zinc(II) complex (orthorhombic, F2dd, a = 7.530(1), b = 13.212(1), c = 21.876(2) Å (Z = 8)) has also been determined. The nickel(II) complex has an almost regular trans (centrosymmetric) octahedral coordination (Ni-OOC 2.022(1), Ni-OMe 2.043(1), and Ni-OH(2) 2.077(2) Å). However, zinc(II) has a very distorted octahedral coordination with the zinc atom on a 2-fold axis with the water molecules and the methoxy ligators cis and the carboxylate ligators trans (Zn-OOC 1.985(1), Zn-OMe 2.304(2), and Zn-OH(2) 2.038(2) Å). The variation in the dimensions of the copper(II) coordination sphere is discussed in terms of static (low temperature) and planar dynamic (high temperature) pseudo-Jahn-Teller effects.

  3. Magneto-structural correlation in Co0.8Cu0.2Cr2O4 cubic spinel

    NASA Astrophysics Data System (ADS)

    Kumar, Ram; Rayaprol, S.; Siruguri, V.; Xiao, Y.; Ji, W.; Pal, D.

    2018-05-01

    Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magneto-structural phase transitions in 20% Cu substituted multiferroic CoCr2O4 spinel. The Jahn-Teller active Cu2+ ion in the tetrahedral A-site of the spinel configuration induces the Jahn-Teller distortion slightly above the Néel temperature. In this compound, we observe a Jahn-Teller distortion of the crystal structure at 90 K. It was further observed that the high temperature cubic (Fd 3 ‾ m) structure coexists with the low temperature orthorhombic (Fddd) structure till the lowest temperature of measurement.

  4. Design of distributed JT (Joule-Thomson) effect heat exchanger for superfluid 2 K cooling device

    NASA Astrophysics Data System (ADS)

    Jeong, S.; Park, C.; Kim, K.

    2018-03-01

    Superfluid at 2 K or below is readily obtained from liquid helium at 4.2 K by reducing its vapour pressure. For better cooling performance, however, the cold energy of vaporized helium at 2 K chamber can be effectively utilized in a recuperator which is specially designed in this paper for accomplishing so-called the distributed Joule-Thomson (JT) expansion effect. This paper describes the design methodology of distributed JT effect heat exchanger for 2 K JT cooling device. The newly developed heat exchanger allows continuous significant pressure drop at high-pressure part of the recuperative heat exchanger by using a capillary tube. Being different from conventional recuperative heat exchangers, the efficient JT effect HX must consider the pressure drop effect as well as the heat transfer characteristic. The heat exchanger for the distributed JT effect actively utilizes continuous pressure loss at the hot stream of the heat exchanger by using an OD of 0.64 mm and an ID of 0.4 mm capillary tube. The analysis is performed by dividing the heat exchanger into the multiple sub-units of the heat exchange part and JT valve. For more accurate estimation of the pressure drop of spirally wound capillary tube, preliminary experiments are carried out to investigate the friction factor at high Reynolds number. By using the developed pressure drop correlation and the heat transfer correlation, the specification of the heat exchanger with distributed JT effect for 2 K JT refrigerator is determined.

  5. Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3

    NASA Astrophysics Data System (ADS)

    Iuşan, Diana; Yamauchi, Kunihiko; Barone, Paolo; Sanyal, Biplab; Eriksson, Olle; Profeta, Gianni; Picozzi, Silvia

    2013-01-01

    We explore how the ferroelectric polarization of antiferromagnetic E-type orthorhombic HoMnO3 can be increased, by investigating the effects of in-plane strain on both the magnetic properties and the ferroelectric polarization, using combined density functional theory calculations and a model Hamiltonian technique. Our results show that the net polarization is strongly enhanced under compressive strain, due to an increase of the elec-tronic contribution to the polarization. In contrast, the ionic contribution is found to decrease. We identify the electron-lattice coupling, due to Jahn-Teller (JT) distortions, and its response to strain, to be responsible for the observed behavior. The JT-induced orbital ordering of occupied Mn-eg1 electrons in alternating 3x2-r23y2-r2 orbital states in the unstrained structure, changes under in-plane compressive strain to a mixture with x2-z2y2-z2 states. The asymmetric hopping of eg electrons between Mn ions along zigzag spin chains (typical of the AFM-E spin configuration) is therefore enhanced under strain, explaining the large value of the polarization. Using a degenerate double-exchange model including electron-phonon interaction, we reproduce the change in the orbital ordering pattern. In this picture, the orbital ordering change is related to a change of the Berry phase of the eg electrons. This causes an increase of the electronic contribution to the polarization.

  6. Performance analysis of a miniature Joule-Thomson cryocooler with and without the distributed J-T effect

    NASA Astrophysics Data System (ADS)

    Damle, Rashmin; Atrey, Milind

    2015-12-01

    Cryogenic temperatures are obtained with Joule-Thomson (J-T) cryocoolers in an easier way as compared to other cooling techniques. Miniature J-T cryocoolers are often employed for cooling of infrared sensors, cryoprobes, biological samples, etc. A typical miniature J-T cryocooler consists of a storage reservoir/compressor providing the high pressure gas, a finned tube recuperative heat exchanger, an expansion valve/orifice, and the cold end. The recuperative heat exchanger is indispensable for attaining cryogenic temperatures. The geometrical parameters and the operating conditions of the heat exchanger drastically affect the cryocooler performance in terms of cool down time and cooling effect. In the literature, the numerical models for the finned recuperative heat exchanger have neglected the distributed J-T effect. The distributed J-T effect accounts for the changes in enthalpy of the fluid due to changes of pressure in addition to those due to changes of temperature. The objective of this work is to explore the distributed J-T effect and study the performance of a miniature J-T cryocooler with and without the distributed J-T effect. A one dimensional transient model is employed for the numerical analysis of the cryocooler. Cases with different operating conditions are worked out with argon and nitrogen as working fluids.

  7. Phase Separation and d Electronic Orbitals on Cyclic Degradation in Li-Mn-O Compounds: First-Principles Multiscale Modeling and Experimental Observations.

    PubMed

    Kim, Duho; Lim, Jin-Myoung; Park, Min-Sik; Cho, Kyeongjae; Cho, Maenghyo

    2016-07-06

    A combined study involving experiments and multiscale computational approaches is conducted to propose a theoretical solution for the suppression of the Jahn-Teller distortion which causes severe cyclic degradation. As-synthesized pristine and Al-doped Mn spinel compounds are the focus to understand the mechanism of the cyclic degradation in terms of the Jahn-Teller distortion, and the electrochemical performance of the Al-doped sample shows enhanced cyclic performance compared with that of the pristine one. Considering the electronic structures of the two systems using first-principles calculations, the pristine spinel suffers entirely from the Jahn-Teller distortion by Mn(3+), indicating an anisotropic electronic structure, but the Al-doped spinel exhibits an isotropic electronic structure, which means the suppressed Jahn-Teller distortion. A multiscale phase field model in nanodomain shows that the phase separation of the pristine spinel occurs to inactive Li0Mn2O4 (i.e., fully delithiated) gradually during cycles. In contrast, the Al-doped spinel does not show phase separation to an inactive phase. This explains why the Al-doped spinel maintains the capacity of the first charge during the subsequent cycles. On the basis of the mechanistic understanding of the origins and mechanism of the suppression of the Jahn-Teller distortion, fundamental insight for making tremendous cuts in the cyclic degradation could be provided for the Li-Mn-O compounds of Li-ion batteries.

  8. Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Trease, Nicole M.; Seymour, Ieuan D.; Radin, Maxwell D.

    2016-11-22

    The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2, is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. The effect of aluminum doping on layer stabilization has been investigated using a combination of techniques to measure the aluminum distribution in layered LiNi 0.8Co 0.15Al 0.05O 2 (NCA) over multiple length scales with 27Al and 7Li MAS NMR, local electrode atom probe (APT) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. APT ion maps show a homogenous distribution of Ni, Co,more » Al and O 2 throughout the structure at the single particle level in agreement with the high-temperature phase diagram. 7Li and 27Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT long bonds directed toward the Al 3+ ion. The ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.« less

  9. Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Trease, Nicole M.; Seymour, Ieuan D.; Radin, Maxwell D.

    2016-10-07

    The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2, is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. We have investigated the effect of aluminum doping on layer stabilization using a combination of techniques to measure the aluminum distribution in layered LiNi 0.8Co 0.15Al 0.05O 2 (NCA) over multiple length scales with 27Al and 7Li MAS NMR, local electron atom probe (LEAP) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. LEAP tomographic maps show a homogenous distribution of Ni, Co,more » Al and O 2 throughout the structure at the particle level in agreement with the hightemperature phase diagram. 7Li and 27Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT long bonds directed toward the Al 3+ ion. Our ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.« less

  10. Magnetostructural Properties of Colossal Magnetoresistance Manganites Under External Magnetic Fields and Uniaxial Pressure

    NASA Astrophysics Data System (ADS)

    Kaplan, Michael; Zimmerman, George

    2002-03-01

    In the colossal magnetoresistance manganites the transport and magnetostructural properties are tightly connected [1,2]. Many magnetic field induced structural phase transitions and anomalous magnetoacoustical properties continue to be discovered in various manganite derivatives. Nevertheless the mechanism of structural transitions and microscopic theory of corresponding anomalous properties are still to be completely understood. Here we present a microscopic model of magnetic field and uniaxial pressure induced structural phase transitions in lightly doped manganites. The model is based on the cooperative Jahn-Teller effect which takes into account the Mn3+-ground doublet and excited triplet electronic states. Numerous calculations for different orientation magnetic field suggest the explanations of the origin of the structural transitions and of the measured magnetostriction data. The calculations for the two-sublattice antiferrodistortive crystals under uniaxial pressure support the idea of metaelasticity - a property typical for Jahn-Teller antiferroelastics. 1.Y. Tokura, ed. Colossal Magnetoresistance Oxides. Gordon & Breach, London, 2000. 2.M. Kaplan, G. Zimmerman, eds. Vibronic Interactions: Jahn-Teller Effect in Crystal and Molecules. NATO Science Series, Dordrecht/Boston/London, 2001

  11. Understanding Two Different Structures in the Dark Stable State of the Oxygen‐Evolving Complex of Photosystem II: Applicability of the Jahn–Teller Deformation Formula

    PubMed Central

    Shoji, Mitsuo; Isobe, Hiroshi; Tanaka, Ayako; Fukushima, Yoshimasa; Kawakami, Keisuke; Umena, Yasufumi; Kamiya, Nobuo; Nakajima, Takahito

    2017-01-01

    Abstract Tanaka et al. (J. Am. Chem. Soc., 2017, 139, 1718) recently reported the three‐dimensional (3D) structure of the oxygen evolving complex (OEC) of photosystem II (PSII) by X‐ray diffraction (XRD) using extremely low X‐ray doses of 0.03 and 0.12 MGy. They observed two different 3D structures of the CaMn4O5 cluster with different hydrogen‐bonding interactions in the S1 state of OEC keeping the surrounding polypeptide frameworks of PSII the same. Our Jahn–Teller (JT) deformation formula based on large‐scale quantum mechanics/molecular mechanics (QM/MM) was applied for these low‐dose XRD structures, elucidating important roles of JT effects of the MnIII ion for subtle geometric distortions of the CaMn4O5 cluster in OEC of PSII. The JT deformation formula revealed the similarity between the low‐dose XRD and damage‐free serial femtosecond X‐ray diffraction (SFX) structures of the CaMn4O5 cluster in the dark stable state. The extremely low‐dose XRD structures were not damaged by X‐ray irradiation. Implications of the present results are discussed in relation to recent SFX results and a blue print for the design of artificial photocatalysts for water oxidation. PMID:29577075

  12. Structural transition in Mg-doped LiMn 2O 4: a comparison with other M-doped Li-Mn spinels

    NASA Astrophysics Data System (ADS)

    Capsoni, Doretta; Bini, Marcella; Chiodelli, Gaetano; Massarotti, Vincenzo; Mozzati, Maria Cristina; Azzoni, Carlo B.

    2003-01-01

    The charge distribution in the Mg-doped lithium manganese spinel Li 1.02Mg xMn 1.98- xO 4 with 0.00< x≤0.20 is discussed and compared to those pertinent to other M-doped samples (M=Ni 2+, Co 3+, Cr 3+, Al 3+ and Ga 3+). EPR spectra, low temperature X-ray diffraction and conductivity data are related to the cooperative Jahn-Teller (J-T) transition occurring at about 280 K in the undoped sample. The sensitivity of the cationic sublattice in displaying electronic and magnetic changes after substitution is remarked. The inhibition of the J-T transition is related to the ratio r=|Mn 4+|/|Mn 3+| as deduced from the charge distribution model [Li 1- xt+Mg xt2+] tetr[Li y+ xt+Mg xo2+Mn 1-3 y-2 x3+Mn 1+2 y+ x4+] octa where x= xo+ xt. For y=0.02 and x=0.02, a value r=1.177 is obtained, very close to rlim=1.18, the limit value beyond which the transition is inhibited.

  13. Fusion Plasma Performance and Confinement Studies on JT-60 and JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kamada, Y.; Fujita, T.; Ishida, S.

    2002-09-15

    Fusion plasma performance and confinement studies on JT-60 and JT-60U are reviewed. With the main aim of providing a physics basis for ITER and the steady-state tokamak reactors, JT-60/JT-60U has been developing and optimizing the operational concepts, and extending the discharge regimes toward sustainment of high integrated performance in the reactor relevant parameter regime. In addition to achievement of high fusion plasma performances such as the equivalent breakeven condition (Q{sub DT}{sup eq} up to 1.25) and a high fusion triple product n{sub D}(0){tau}{sub E}T{sub i}(0) = 1.5 x 10{sup 21} m{sup -3}skeV, JT-60U has demonstrated the integrated performance of highmore » confinement, high {beta}{sub N}, full non-inductive current drive with a large fraction of bootstrap current. These favorable performances have been achieved in the two advanced operation regimes, the reversed magnetic shear (RS) and the weak magnetic shear (high-{beta}{sub p}) ELMy H modes characterized by both internal transport barriers (ITB) and edge transport barriers (ETB). The key factors in optimizing these plasmas towards high integrated performance are control of profiles of current, pressure, rotation, etc. utilizing a variety of heating, current drive, torque input, and particle control capabilities and high triangularity operation. As represented by discovery of ITBs (density ITB in the central pellet mode, ion temperature ITB in the high-{beta}{sub p} mode, and electron temperature ITB in the reversed shear mode), confinement studies in JT-60/JT-60U have been emphasizing freedom and also restriction of radial profiles of temperature and density. In addition to characterization of confinement and analyses of transport properties of the OH, the L-mode, the H-mode, the pellet mode, the high-{beta}{sub p} mode, and the RS mode, JT-60U has clarified formation conditions, spatial structures and dynamics of edge and internal transport barriers, and evaluated effects of repetitive MHD

  14. Ne matrix spectra of the sym-C6Br3F3+ radical cation

    USGS Publications Warehouse

    Bondybey, V.E.; Sears, T.J.; Miller, T.A.; Vaughn, C.; English, J.H.; Shiley, R.S.

    1981-01-01

    The electronic absorption and laser excited, wavelength resolved fluorescence spectra of the title cation have been observed in solid Ne matrix and vibrationally analysed. The vibrational structure of the excited B2A2??? state shows close similarity to the parent compound. The X2E??? ground state structure is strongly perturbed and irregular owing to a large Jahn-Teller distortion. The data are analysed in terms of a recently developed, sophisticated multimode Jahn-Teller theoretical model. We have generated the sym-C6Br3F3+ cations in solid Ne matrix and obtained their wavelength resolved emission and absorption spectra. T ground electronic X2E??? state exhibits an irregular and strongly perturbed vibrational structure, which can be successfully modeled using sophisticated multimode Jahn-Teller theory. ?? 1981.

  15. Optical conductivity of Nd_0.7Sr_0.3MnO_3-δ in the infrared-UV range

    NASA Astrophysics Data System (ADS)

    Quijada, M. A.; Drew, H. D.; Kwon, C.; Ramesh, R.; Venkatesan, T.

    1997-03-01

    We have measured the infrared-UV (2000-40,000 cm-1) transmittance and reflectance of thin films of Nd_0.7Sr_0.3MnO_3-δ at temperatures in the range of 15-300 K.(S.G. Kaplan et al., Phys. Rev. Lett. 77), 2081 (1996). The optical properties are derived by inverting the full Fresnel equations for a thin film on a thick substrate. The real part of the optical conductivity shows a broad peak feature near 10,000 cm-1 which shifts to lower frequency as the temperature is lowered or the magnetic field is increased. In addition, there is a redistribution of spectral weight from high to low energies as the temperature is lowered through the paramagnetic/ferromagnetic phase transition. The optical data are found to be consistent with models that include both the double-exchange interaction and the dynamic Jahn-Teller (J-T) effect on the Mn^3+ d(e_g) levels. Within these models, the conductivity peak represents the optical charge transfer transition from the lower J-T split Mn^3+ level to a neighboring Mn^4+ ion. We will also report on the sum rule analysis of the optical conductivity up to 40,000 cm-1.

  16. Cooling-capacity characteristics of Helium-4 JT cryocoolers

    NASA Astrophysics Data System (ADS)

    Wang, Y. L.; Liu, D. L.; Gan, Z. H.; Guo, Y. X.; Shen, Y. W.; Chen, S. F.

    2017-12-01

    Cooling capacity of a Helium-4 JT cryocooler may be achieved at a temperature higher than liquid helium temperature. The latent cooling capacity, which should be obtained at liquid helium temperature, is defined as a special part of cooling capacity. With the thermodynamic analysis on steady working conditions of a Helium-4 JT cryocooler, its cooling capacity and temperature characteristics are presented systematically. The effects of precooling temperature and high pressure on the cooling capacity and latent cooling capacity are illustrated. Furthermore, the JT cryocoolers using hydrogen and neon as the working fluids are also discussed. It is shown that helium JT cryocooler has a special cooling capacity characteristic which does not exist in JT cryocoolers using other pure working fluids.

  17. Analysis of ELM stability with extended MHD models in JET, JT-60U and future JT-60SA tokamak plasmas

    NASA Astrophysics Data System (ADS)

    Aiba, N.; Pamela, S.; Honda, M.; Urano, H.; Giroud, C.; Delabie, E.; Frassinetti, L.; Lupelli, I.; Hayashi, N.; Huijsmans, G.; JET Contributors, the; Research Unit, JT-60SA

    2018-01-01

    The stability with respect to a peeling-ballooning mode (PBM) was investigated numerically with extended MHD simulation codes in JET, JT-60U and future JT-60SA plasmas. The MINERVA-DI code was used to analyze the linear stability, including the effects of rotation and ion diamagnetic drift ({ω }* {{i}}), in JET-ILW and JT-60SA plasmas, and the JOREK code was used to simulate nonlinear dynamics with rotation, viscosity and resistivity in JT-60U plasmas. It was validated quantitatively that the ELM trigger condition in JET-ILW plasmas can be reasonably explained by taking into account both the rotation and {ω }* {{i}} effects in the numerical analysis. When deuterium poloidal rotation is evaluated based on neoclassical theory, an increase in the effective charge of plasma destabilizes the PBM because of an acceleration of rotation and a decrease in {ω }* {{i}}. The difference in the amount of ELM energy loss in JT-60U plasmas rotating in opposite directions was reproduced qualitatively with JOREK. By comparing the ELM affected areas with linear eigenfunctions, it was confirmed that the difference in the linear stability property, due not to the rotation direction but to the plasma density profile, is thought to be responsible for changing the ELM energy loss just after the ELM crash. A predictive study to determine the pedestal profiles in JT-60SA was performed by updating the EPED1 model to include the rotation and {ω }* {{i}} effects in the PBM stability analysis. It was shown that the plasma rotation predicted with the neoclassical toroidal viscosity degrades the pedestal performance by about 10% by destabilizing the PBM, but the pressure pedestal height will be high enough to achieve the target parameters required for the ITER-like shape inductive scenario in JT-60SA.

  18. Orbital ordering-driven ferromagnetism in LaCoO3 nanowires

    NASA Astrophysics Data System (ADS)

    Wang, Yang; Fan, Hong Jin

    2010-09-01

    The structure and magnetic properties of LaCoO3 nanowires are investigated as a function of the diameter in the temperature range of 5-300 K. Ferromagnetism below 85 K is observed in these nanowires, in agreement with the recent observations in LaCoO3 epitaxial thin films and nanoparticles. With the diameter of nanowires decreasing, the unit-cell volume increases, while both the global and local structural distortions lessen, accompanied by the gradual enhancement of ferromagnetism. The structure analysis reveals that LaCoO3 nanowires exhibit a monoclinic distorted structure with I2/a space group in the entire investigated temperature range. Different from bulks, there is no clear spin-state transition occurring with temperature in LaCoO3 nanowires. There exists a noticeable Jahn-Teller (JT) distortion in the nanowires even at the lowest temperature, namely, orbital-ordered JT active Co3+ ions with intermediate-spin (IS) state persist at low temperatures, which is not observed in bulk LaCoO3. These results indicate that the ferromagnetism in the nanowires is driven by the orbital ordering of IS Co3+.

  19. Tensile Strain Effects on the Magneto-transport in Calcium Manganese Oxide Thin Films: Comparison with its Hole-doped Counterpart

    NASA Astrophysics Data System (ADS)

    Lawson, Bridget; Neubauer, Samuel; Chaudhry, Adeel; Hart, Cacie; Ferrone, Natalie; Houston, David; Yong, Grace; Kolagani, Rajeswari

    Magnetoresistance properties of the epitaxial thin films of doped rare earth manganites are known to be influenced by the effect of bi-axial strain induced by lattice mismatch with the substrate. In hole-doped manganites, the effect of both compressive and tensile strain is qualitatively consistent with the expected changes in unit cell symmetry from cubic to tetragonal, leading to Jahn-Teller strain fields that affect the energy levels of Mn3 + energy levels. Recent work in our laboratory on CaMnO3 thin films has pointed out that tetragonal distortions introduced by tensile lattice mismatch strain may also have the effect of modulating the oxygen content of the films in agreement with theoretical models that propose such coupling between strain and oxygen content. Our research focuses on comparing the magneto-transport properties of hole-doped manganite LaCaMnO3 thin films with that of its electron doped counter parts, in an effort to delineate the effects of oxygen stoichiometry changes on magneto-transport from the effects of Jahn-Teller type strain. Towson University Office of Undergraduate Research, Fisher Endowment Grant and Undergraduate Research Grant from the Fisher College of Science and Mathematics, Seed Funding Grant from the School of Emerging technologies and the NSF Grant ECCS 112856.

  20. Evidence of Photo-induced Dynamic Competition of Metallic and Insulating Phase in a Layered Manganite.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Yuelin; Walko, Donald A.; Li, Qing'an

    2015-12-16

    We show evidence that the competition between the antiferromagetic metallic phase and the charge- and orbital-ordered insulating phase at the reentrant phase boundary of a layered manganite, LaSr2Mn2O7, can be manipulated using ultrafast optical excitation. The time- dependent evolution of the Jahn-Teller superlattice reflection, which indicates the formation of the charge and orbital order, was measured at different laser fluences. The laser-induced enhancement and reduction the Jahn-Teller reflection intensity shows a reversal of sign between earlier (~10 ns) and later (~150 ns) time delays during the relaxation after photo excitation. This effect is consistent with a scenario whereby the lasermore » excitation modulates the local competition between the metallic and the insulating phases.« less

  1. Evidence of photo-induced dynamic competition of metallic and insulating phase in a layered manganite

    DOE PAGES

    Li, Yuelin; Walko, Daonld A.; Li, Qing'an; ...

    2015-11-17

    We show evidence that the competition between the antiferromagetic metallic phase and the charge- and orbital-ordered insulating phase at the reentrant phase boundary of a layered manganite, LaSr 2Mn 2O 7, can be manipulated using ultrafast optical excitation. The time-dependent evolution of the Jahn-Teller superlattice reflection, which indicates the formation of the charge and orbital order, was measured at different laser fluences. The laser-induced enhancement and reduction the Jahn-Teller reflection intensity shows a reversal of sign between earlier (~10 ns) and later (~150 ns) time delays during the relaxation after photo excitation. This effect is consistent with a scenario wherebymore » the laser excitation modulates the local competition between the metallic and the insulating phases.« less

  2. Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.

    PubMed

    Eisfeld, Wolfgang; Viel, Alexandra

    2017-01-21

    The 2 E″ state of NO 3 , a prototype for the Jahn-Teller effect, has been an enigma and a challenge for a long time for both experiment and theory. We present a detailed theoretical study of the vibronic quantum dynamics in this electronic state, uncovering the effects of tunnelling, geometric phase, and symmetry. To this end, 45 vibronic levels of NO 3 in the 2 E″ state are determined accurately and analyzed thoroughly. The computation is based on a high quality diabatic potential representation of the two-sheeted surface of the 2 E″ state developed by us [W. Eisfeld et al., J. Chem. Phys. 140, 224109 (2014)] and on the multi-configuration time dependent Hartree approach. The vibrational eigenstates of the NO 3 - anion are determined and analyzed as well to gain a deeper understanding of the symmetry properties of such D 3h symmetric systems. To this end, 61 eigenstates of the NO 3 - anion ground state are computed using the single sheeted potential surface of the 1 A 1 state published in the same reference quoted above. The assignments of both the vibrational and vibronic levels are discussed. A simple model is proposed to rationalize the computed NO 3 spectrum strongly influenced by the Jahn-Teller couplings, the associated geometric phase effect, and the tunnelling. Comparison with the available spectroscopic data is also presented.

  3. The vibronic level structure of the cyclopentadienyl radical

    NASA Astrophysics Data System (ADS)

    Ichino, Takatoshi; Wren, Scott W.; Vogelhuber, Kristen M.; Gianola, Adam J.; Lineberger, W. Carl; Stanton, John F.

    2008-08-01

    The 351.1 nm photoelectron spectrum of the cyclopentadienide ion has been measured, which reveals the vibronic structure of the X~ 2E1'' state of the cyclopentadienyl radical. Equation-of-motion ionization potential coupled-cluster (EOMIP-CCSD) calculations have been performed to construct a diabatic model potential of the X~ 2E1'' state, which takes into account linear Jahn-Teller effects along the e2' normal coordinates as well as bilinear Jahn-Teller effects along the e2' and ring-breathing a1' coordinates. A simulation based on this ab initio model potential reproduces the spectrum very well, identifying the vibronic levels with linear Jahn-Teller angular momentum quantum numbers of +/-1/2. The angular distributions of the photoelectrons for these vibronic levels are highly anisotropic with the photon energies used in the measurements. A few additional weak photoelectron peaks are observed when photoelectrons ejected parallel to the laser polarization are examined. These peaks correspond to the vibronic levels for out-of-plane modes in the ground X~ 2E1'' state, which arise due to several pseudo-Jahn-Teller interactions with excited states of the radical and quadratic Jahn-Teller interaction in the X~ 2E1'' state. A variant of the first derivative of the energy for the EOMIP-CCSD method has been utilized to evaluate the strength of these nonadiabatic couplings, which have subsequently been employed to construct the model potential of the X~ 2E1'' state with respect to the out-of-plane normal coordinates. Simulations based on the model potential successfully reproduce the weak features that become conspicuous in the 0° spectrum. The present study of the photoelectron spectrum complements a previous dispersed fluorescence spectroscopic study Miller and co-workers [J. Chem. Phys. 114, 4855 (2001); 4869 (2001) Miller and co-workers [J. Chem. Phys.114, 4869 (2001)] to provide a detailed account of the vibronic structure of X~ 2E1'' cyclopentadienyl. The electron

  4. Control of Current Profile and Instability by Radiofrequency Wave Injection in JT-60U and Its Applicability in JT-60SA

    NASA Astrophysics Data System (ADS)

    Isayama, A.; Suzuki, T.; Hayashi, N.; Ide, S.; Hamamatsu, K.; Fujita, T.; Hosoyama, H.; Kamada, Y.; Nagasaki, K.; Oyama, N.; Ozeki, T.; Sakata, S.; Seki, M.; Sueoka, M.; Takechi, M.; Urano, H.

    2007-09-01

    Recent results of control of current profile and instability using radiofrequency wave in JT-60U and prediction analysis in JT-60SA are descried. In JT-60U, control of current profile in high-beta regime was demonstrated by using a real-time system, where the motional Stark effect diagnostic and lower hybrid wave were used as a detector and actuator, respectively. The minimum value of the safety factor was raised from 1.3 to 1.7 so as to follow the commanded value. Complete stabilization of a neoclassical tearing mode (NTM) with the poloidal mode number m = 2 and the toroidal mode number n = 1 was demonstrated using electron cyclotron (EC) current drive. By scanning the location of EC current drive in detail, strong stabilization effect was found for misalignment less than about half of the full island width. In addition, destabilization of the 2/1 NTM was observed for misalignment comparable to the full island width. Simulation of NTM stabilization in JT-60SA was performed by using the TOPICS code combined with the modified Rutherford equation. The TOPICS simulation showed that complete stabilization can be achieved more effectively by optimizing the EC wave injection angle and modulating the EC wave.

  5. Control of Current Profile and Instability by Radiofrequency Wave Injection in JT-60U and Its Applicability in JT-60SA

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Isayama, A.; Suzuki, T.; Hayashi, N.

    2007-09-28

    Recent results of control of current profile and instability using radiofrequency wave in JT-60U and prediction analysis in JT-60SA are descried. In JT-60U, control of current profile in high-beta regime was demonstrated by using a real-time system, where the motional Stark effect diagnostic and lower hybrid wave were used as a detector and actuator, respectively. The minimum value of the safety factor was raised from 1.3 to 1.7 so as to follow the commanded value. Complete stabilization of a neoclassical tearing mode (NTM) with the poloidal mode number m = 2 and the toroidal mode number n = 1 wasmore » demonstrated using electron cyclotron (EC) current drive. By scanning the location of EC current drive in detail, strong stabilization effect was found for misalignment less than about half of the full island width. In addition, destabilization of the 2/1 NTM was observed for misalignment comparable to the full island width. Simulation of NTM stabilization in JT-60SA was performed by using the TOPICS code combined with the modified Rutherford equation. The TOPICS simulation showed that complete stabilization can be achieved more effectively by optimizing the EC wave injection angle and modulating the EC wave.« less

  6. The Synthesis and Characterization of Some Fluoride Perovskites: An Undergraduate Experiment in Solid State Chemistry.

    ERIC Educational Resources Information Center

    Langley, Richard H.; And Others

    1984-01-01

    Describes a senior-level experiment dealing with the synthesis and characterization of a perovskite. Since most perovskites are cubic, their characterization by x-ray diffraction is simplified. In addition, magnetic ordering may be observed and the effects of a Jahn-Teller distortion seen. (JN)

  7. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bhattacharyya, Swarnendu, E-mail: swarnendu.bhattacharyya@ch.tum.de; Domcke, Wolfgang, E-mail: wolfgang.domcke@ch.tum.de; Dai, Zuyang

    A diabatic three-sheeted six-dimensional potential-energy surface has been constructed for the ground state and the lowest excited state of the PH{sub 3}{sup +} cation. Coupling terms of Jahn-Teller and pseudo-Jahn-Teller origin up to eighth order had to be included to describe the pronounced anharmonicity of the surface due to multiple conical intersections. The parameters of the diabatic Hamiltonian have been optimized by fitting the eigenvalues of the potential-energy matrix to ab initio data calculated at the CASSCF/MRCI level employing the correlation-consistent triple-ζ basis. The theoretical photoelectron spectrum of phosphine and the non-adiabatic nuclear dynamics of the phosphine cation have beenmore » computed by propagating nuclear wave packets with the multiconfiguration time-dependent Hartree method. The theoretical photoelectron bands obtained by Fourier transformation of the autocorrelation function agree well with the experimental results. It is shown that the ultrafast non-radiative decay dynamics of the first excited state of PH{sub 3}{sup +} is dominated by the exceptionally strong Jahn-Teller coupling of the asymmetric bending vibrational mode together with a hyperline of conical intersections with the electronic ground state induced by the umbrella mode. Time-dependent population probabilities have been computed for the three adiabatic electronic states. The non-adiabatic Jahn-Teller dynamics within the excited state takes place within ≈5 fs. Almost 80% of the excited-state population decay to the ground state within about 10 fs. The wave packets become highly complex and delocalized after 20 fs and no further significant transfer of electronic population seems to occur up to 100 fs propagation time.« less

  8. JT8D-100 turbofan engine, phase 1. [noise reduction

    NASA Technical Reports Server (NTRS)

    1974-01-01

    The JT8D turbofan engine, widely used in short and medium range transport aircraft, contributes substantially to airport community noise. The jet noise is predominant in the JT8D engine and may be reduced in a modified engine, without loss of thrust, by increasing the airflow to reduce jet velocity. A configuration study evaluated the effects of fan airflow, fan pressure ratio, and bypass ratio on noise, thrust, and fuel comsumption. The cycle selected for the modified engine was based upon an increased diameter, single-stage fan and two additional core engine compressor stages, which replace the existing two-stage fan. Modifications were also made to the low pressure turbine to provide the increased torque required by the larger diameter fan. The resultant JT8D-100 engine models have the following characteristics at take-off thrust, compared to the current JT8D engine: Airflow and bypass ratio are increased, and fan pressure ratio and engine speed are reduced. The resultant engine is also longer, larger in diameter, and heavier than the JT8D base model, but these latter changes are compensated by the increased thrust and decreased fuel comsumption of the modified engine, thus providing the capability for maintaining the performance of the current JT8D-powered aircraft.

  9. Intrinsic Local Distortions and charge carrier behavior in CMR manganites and cobaltites

    NASA Astrophysics Data System (ADS)

    Bridges, Frank

    2010-03-01

    We compare and contrast the local structure and electronic configurations in two oxide systems La1-xSrxCoO3 (LSCO) and La1-yCayMnO3 (LCMO). Although these oxides may appear quite similar they have rather different properties. At x=0, LaCoO3 (LCO) has unusual magnetic properties - diamagnetic at low T but developing a moment near 100K. The Sr doped LSCO materials show ferromagnetism for x > 0.2. For LCO, one of the possible spin state configurations called the intermediate spin (IS) state (S=1), should be Jahn-Teller (JT) active, while the low spin (S=0) and high spin (S=2) states have no JT distortion. Early local structure measurements suggested a JT distortion was present in LCO and therefore supported an IS spin model. However we find no evidence for any significant JT distortion (and hence no support for the IS model) for a range of bulk and nanoparticle cobaltites La1-xSrxCoO3, x = 0 - 0.35. In contrast there are large JT distortions in the manganites LCMO, 0.2 < x < 0.5 (Mn-O bonds), for which CMR behavior is observed. We have shown that the JT distortions in the manganites depend on both temperature T and magnetic field B, and from the B-field dependence, propose the size and nature of the polarons in LCMO. We also present Co K-edge XANES data that shown no significant shift of the edge for the cobaltites as the Sr concentration increases from x =0 to 0.35 indicating essentially no change in the electronic configuration about Co; consequently, the holes introduced via Sr doping appear to go primarily into the O bands. In contrast there is a large shift of the Mn K-edge with Ca doping indicating a change in the average Mn valence, and a corresponding change in the Mn electronic configuration. We briefly discuss some possible models.

  10. Simultaneous effects of pressure and temperature on donor binding energy in Pöschl-Teller quantum well

    NASA Astrophysics Data System (ADS)

    Hakimyfard, Alireza; Barseghyan, M. G.; Duque, C. A.; Kirakosyan, A. A.

    2009-12-01

    In the frame of the variational method and the effective-mass approximation, the effects of hydrostatic pressure and temperature on the binding energy for donor impurities in the Pöschl-Teller quantum well are studied. The binding energy dependencies on the width of the quantum well, the hydrostatic pressure, the impurity position, the temperature, and the parameters of the confining potential are reported. The results show that the binding energy increases (decreases) with the increasing of the hydrostatic pressure (temperature). It is also found that, associated with the symmetry breaking in the Pöschl-Teller quantum well, and depending on the impurity position, the binding energy can increase or decrease.

  11. JT8D engine performance retention

    NASA Technical Reports Server (NTRS)

    James, A. D.; Weisel, D. R.

    1981-01-01

    The attractive performance retention characteristics of the JT8D engine are described. Because of its moderate bypass ratio and turbine temperature, and stiff structural design, the performance retention versus flight cycles of the JT8D engine sets a standard that is difficult for other engines to equal. In addition, the significant benefits of refurbishment of the JT8D engine are presented. Cold section refurbishment offers thrust specific fuel consumption improvements of up to 2 percent and payback in less than a year, making a very attractive investment option for the airlines.

  12. Vibrational overtone spectra of metallocenes: effect of the coordinating metal on the CH bond lengths

    NASA Astrophysics Data System (ADS)

    Billinghurst, Brant E.; Gough, Kathleen M.

    2003-03-01

    The first through third overtone spectra of ferrocene, ruthenocene, nickelocene, cobaltocene, dicyclopentadienyl magnesium and sodium cyclopentadienyl are examined with particular attention to the CH stretching of the cyclopentadienyl. Using semi-empirical correlations between CH bond length and CH stretching frequencies in each overtone region, we have determined that the type of metal atom within a metallocene complex has little effect on the CH bond length in the cyclopentadienyl. The only exception is cobaltocene where there is evidence that the Jahn-Teller effect results in several different CH bond lengths. Evidence that bis(cyclopentadienyl) magnesium is not ionic has been observed.

  13. Development of the JT-60SA Neutral Beam Injectors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hanada, M.; Kojima, A.; Inoue, T.

    2011-09-26

    This paper describes the development of the neutral beam (NB) systems on JT-60SA, where 30-34 MW D{sup 0} beams are required to be injected for 100 s. A 30 s operation of the NB injectors suggests that existing beamline components and positive ion sources on JT-60U can be reused without the modifications on JT-60 SA. The JT-60 negative ion source was modified to improve the voltage holding capability, which leads to a successful acceleration of 2.8 A H{sup -} ion beam up to 500 keV of the rated acceleration energy for JT-60SA.

  14. Edward Teller

    Science.gov Websites

    physics, astrophysics, and statistical mechanics. Lawrence Livermore [National Laboratory] physicist Mort towering figures of 20th-century physics. ... Although his early training was in chemical physics and spectroscopy, Teller has made substantial contributions to such diverse fields as nuclear physics, plasma

  15. Effect of temperature on the electronic instability and the crystalline phase change at low temperature of V3Si type compounds

    NASA Technical Reports Server (NTRS)

    Labbe, J.; Friedel, J.

    1977-01-01

    Equations assuming a Jahn-Teller type effect for the d band electrons in V3Si compounds are given, and the results of free-energy change calculations by using some approximations based on these equations are depicted. The tetragonal structure is converted to cubic as the temperature rises past T sub m which is calculated as 13 K. by the Batterman-Barrett method and is measured to be 20-5 K. Other parameters such as change of C sub p with temperature are predicted better.

  16. Angle-resolved photoelectron spectroscopy of cyclopropane

    NASA Astrophysics Data System (ADS)

    Keller, P. R.; Taylor, J. W.; Carlson, Thomas A.; Whitley, T. A.; Grimm, F. A.

    1985-10-01

    The angular distribution parameter, β, determined for the valence orbitals (IP < 18 eV) of cyclopropane in the 10-30 eV photon energy range using dispersed polarized synchrotron radiation. The energy dependence of β for photoelectron energies between, 2 and 10 eV above threshold was found to be similar to those found previously for other σ orbitals. The effects of Jahn-Teller splitting on β for the 3e' orbital were found to be small but definitely present. The overall shape and magnitude of the β( hv) curve are, however, sufficiently for the different Jahn-Teller components that, for purposes of orbital assignments using β( hv) curves the shape and magnitude of the curves can be considered associated only with the initial state. Resonance photoionization features at a photon ener of ≈ 18 eV were observed in the 3e' and 3a' 1 orbitals and tentatively assigned to autoionization.

  17. B747/JT9D flight loads and their effect on engine running clearances and performance deterioration; BCAC NAIL/P and WA JT9D engine diagnostics programs

    NASA Technical Reports Server (NTRS)

    Olsson, W. J.; Martin, R. L.

    1982-01-01

    Flight loads on the 747 propulsion system and resulting JT9D blade to outer airseal running clearances during representative acceptance flight and revenue flight sequences were measured. The resulting rub induced clearance changes, and engine performance changes were then analyzed to validate and refine the JT9D-7A short term performance deterioration model.

  18. Recent progress of the JT-60SA project

    NASA Astrophysics Data System (ADS)

    Shirai, H.; Barabaschi, P.; Kamada, Y.; the JT-60SA Team

    2017-10-01

    The JT-60SA project has been implemented for the purpose of an early realization of fusion energy. With a powerful and versatile NBI and ECRF system, a flexible plasma-shaping capability, and various kinds of in-vessel coils to suppress MHD instabilities, JT-60SA plays an essential role in addressing the key physics and engineering issues of ITER and DEMO. It aims to achieve the long sustainment of high integrated performance plasmas under the high β N condition required in DEMO. The fabrication and installation of components and systems of JT-60SA procured by the EU and Japan are steadily progressing. The installation of toroidal field (TF) coils around the vacuum vessel started in December 2016. The commissioning of the cryogenic system and power supply system has been implemented in the Naka site, and JT-60SA will start operation in 2019. The JT-60SA research plan covers a wide area of issues in ITER and DEMO relevant operation regimes, and has been regularly updated on the basis of intensive discussion among European and Japanese researchers.

  19. Spin-orbit coupling, strong correlation, and insulator-metal transitions: The J eff = 3 2 ferromagnetic Dirac-Mott insulator Ba 2 NaOsO 6

    DOE PAGES

    Gangopadhyay, Shruba; Pickett, Warren E.

    2015-01-15

    The double perovskite Ba 2NaOsO 6 (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium d1 compound and also uncommon by being a ferromagnetic open d-shell (Mott) insulator without Jahn-Teller (JT) distortion, is modeled using a density functional theory based hybrid functional incorporating exact exchange for correlated electronic orbitals and including the large spin-orbit coupling (SOC). The experimentally observed narrow-gap ferromagnetic insulating ground state is obtained, but only when including spin-orbit coupling, making this a Dirac-Mott insulator. The calculated easy axis along [110] is in accord with experiment, providing additional support that this approach provides a realisticmore » method for studying this system. The predicted spin density for [110] spin orientation is nearly cubic (unlike for other directions), providing an explanation for the absence of JT distortion. An orbital moment of –0.4μ B strongly compensates the +0.5μ B spin moment on Os, leaving a strongly compensated moment more in line with experiment. Remarkably, the net moment lies primarily on the oxygen ions. An insulator-metal transition, by rotating the magnetization direction with an external field under moderate pressure, is predicted as one consequence of strong SOC, and metallization under moderate pressure is predicted. In conclusion, a comparison is made with the isostructural, isovalent insulator Ba 2LiOsO 6, which, however, orders antiferromagnetically.« less

  20. Visual Display Terminal use in Iranian bank tellers: Effects on job stress and insomnia.

    PubMed

    Giahi, Omid; Shahmoradi, Behzad; Barkhordari, Abdullah; Khoubi, Jamshid

    2015-01-01

    Visual Display Terminals (VDTs) are equipments in many workplaces which their use may increase the risk of visual, musculoskeletal and mental problems including insomnia. To determine the relationship between duration of daily VDT use and insomnia among the Iranian bank tellers. We randomly selected 382 bank tellers working with VDT. Quality of sleep and stress information were collected by Athens Insomnia Scales (AIS) and Demand-Control Model (DCM) model respectively. Out of 382 participants, 127 (33.2%) had sleep complaints and 255 (66.8%) had no sleep disorders. Moreover, the insomnia symptoms' score were significantly high in the participants having more than 6 hours of daily VDT use after adjusting for multiple confounding factors (P <  0.001). There was no significant relationship between stress and insomnia. It seems that the low levels of stress and job satisfaction reduce the impact of VDT on sleep quality in tellers who worked less than 6 hours per day.

  1. Task clarification, performance feedback, and social praise: Procedures for improving the customer service of bank tellers

    PubMed Central

    Crowell, Charles R.; Anderson, D. Chris; Abel, Dawn M.; Sergio, Joseph P.

    1988-01-01

    Customer service for bank tellers was defined in terms of 11 verbal behavior categories. An audio-recording system was used to track the occurrence of behaviors in these categories for six retail banking tellers. Three behavior management interventions (task clarification, performance feedback, and social praise), applied in sequence, were designed to improve overall teller performance with regard to the behavioral categories targeted. Clarification was accomplished by providing clear delineation of the various target categories, with specific examples of the behaviors in each. Feedback entailed presentation of ongoing verbal and visual information regarding teller performance. Praise consisted of verbal recognition of teller performance by branch managers. Results showed that clarification effects emerged quickly, producing an overall increase in desired behaviors of 12% over baseline. Feedback and praise effects occurred more gradually, resulting in overall increases of 6% and 7%, respectively. A suspension of all procedures led to a decline in overall performance, whereas reinstatement of feedback and praise was again accompanied by performance improvement. These findings extend the generality of behavior management applications and help to distinguish between possible antecedent and consequent effects of performance feedback. PMID:16795713

  2. Renner-Teller effects in the photoelectron spectra of CNC, CCN, and HCCN.

    PubMed

    Coudert, Laurent H; Gans, Bérenger; Garcia, Gustavo A; Loison, Jean-Christophe

    2018-02-07

    The line intensity of photoelectron spectra when either the neutral or cationic species display a Renner-Teller coupling is derived and applied to the modeling of the photoelectron spectra of CNC, CCN, and HCCN. The rovibronic energy levels of these three radicals and of their cations are investigated starting from ab initio results. A model treating simultaneously the bending mode and the overall rotation is developed to deal with the quasilinearity problem in CNC + , CCN + , and HCCN and accounts for the large amplitude nature of their bending mode. This model is extended to treat the Renner-Teller coupling in CNC, CCN, and HCCN + . Based on the derived photoelectron line intensity, the photoelectron spectra of all three molecules are calculated and compared to the experimental ones.

  3. The strength of electron electron correlation in Cs3C60

    NASA Astrophysics Data System (ADS)

    Baldassarre, L.; Perucchi, A.; Mitrano, M.; Nicoletti, D.; Marini, C.; Pontiroli, D.; Mazzani, M.; Aramini, M.; Riccó, M.; Giovannetti, G.; Capone, M.; Lupi, S.

    2015-10-01

    Cs3C60 is an antiferromagnetic insulator that under pressure (P) becomes metallic and superconducting below Tc = 38 K. The superconducting dome present in the T - P phase diagram close to a magnetic state reminds what found in superconducting cuprates and pnictides, strongly suggesting that superconductivity is not of the conventional Bardeen-Cooper-Schrieffer (BCS) type We investigate the insulator to metal transition induced by pressure in Cs3C60 by means of infrared spectroscopy supplemented by Dynamical Mean-Field Theory calculations. The insulating compound is driven towards a metallic-like behaviour, while strong correlations survive in the investigated pressure range. The metallization process is accompanied by an enhancement of the Jahn-Teller effect. This shows that electronic correlations are crucial in determining the insulating behaviour at ambient pressure and the bad metallic nature for increasing pressure. On the other hand, the relevance of the Jahn-Teller coupling in the metallic state confirms that phonon coupling survives in the presence of strong correlations.

  4. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jian, Tian; Lopez, Gary V.; Wang, Lai-Sheng, E-mail: Lai-Sheng-Wang@brown.edu

    We report the observation of a manganese-centered tubular boron cluster (MnB{sub 16}{sup −}), which is characterized by photoelectron spectroscopy and ab initio calculations. The relatively simple pattern of the photoelectron spectrum indicates the cluster to be highly symmetric. Ab initio calculations show that MnB{sub 16}{sup −} has a Mn-centered tubular structure with C{sub 4v} symmetry due to first-order Jahn-Teller effect, while neutral MnB{sub 16} reduces to C{sub 2v} symmetry due to second-order Jahn-Teller effect. In MnB{sub 16}{sup −}, two unpaired electrons are observed, one on the Mn 3d{sub z{sup 2}} orbital and another on the B{sub 16} tube, making itmore » an unusual biradical. Strong covalent bonding is found between the Mn 3d orbitals and the B{sub 16} tube, which helps to stabilize the tubular structure. The current result suggests that there may exist a whole class of metal-stabilized tubular boron clusters. These metal-doped boron clusters provide a new bonding modality for transition metals, as well as a new avenue to design boron-based nanomaterials.« less

  5. Griffiths' inequalities for Ashkin-Teller model

    NASA Technical Reports Server (NTRS)

    Lee, C. T.

    1973-01-01

    The two Griffiths' (1967) inequalities for the correlation functions of Ising ferromagnets with two-body interactions, and two other inequalities obtained by Kelly and Sherman (1968) and by Sherman (1969) are shown to hold not only for the Ashkin-Teller (1943) model but also for a generalized Ashkin-Teller model (Kihara et al., 1954) with many-body interactions involving arbitrary clusters of particles. A cluster of particles is understood to mean a collection of pairs of particles rather than a group of particles. The four generalized inequalities under consideration are presented in the form of theorems, and a new inequality is obtained.

  6. Jet cooled cavity ringdown spectroscopy of the A ˜ 2 E ″ ← X ˜ 2 A2 ' transition of the NO3 radical

    NASA Astrophysics Data System (ADS)

    Codd, Terrance; Chen, Ming-Wei; Roudjane, Mourad; Stanton, John F.; Miller, Terry A.

    2015-05-01

    The A ˜ 2 E ″ ← X ˜ 2 A2 ' spectrum of NO3 radical from 7550 cm-1 to 9750 cm-1 has been recorded and analyzed. Our spectrum differs from previously recorded spectra of this transition due to jet-cooling, which narrows the rotational contours and eliminates spectral interference from hot bands. Assignments of numerous vibronic features can be made based on both band contour and position including the previously unassigned 30 1 band and several associated combination bands. We have analyzed our spectrum first with an independent anharmonic oscillator model and then by a quadratic Jahn-Teller vibronic coupling model. The fit achieved with the quadratic Jahn-Teller model is excellent, but the potential energy surface obtained with the fitted parameters is in only qualitative agreement with one obtained from ab initio calculations.

  7. Magnetization and heat-capacity measurements on Zn1-xCrxTe

    NASA Astrophysics Data System (ADS)

    Pekarek, T. M.; Luning, J. E.; Miotkowski, I.; Crooker, B. C.

    1994-12-01

    We have taken magnetization and calorimetric measurements on Zn1-xCrxTe (x=0.003). The heat-capacity measurements show a Schottky peak indicating an energy-level splitting of 3.1 K between the ground and first excited states. Above 1.5 K we observe additional heat capacity, which indicates the presence of additional low-energy vibronic excitations. The magnetization data reveal a small anisotropy (~7%) with the (111) direction giving the largest value. The magnetization data were fit with a model including a static Jahn-Teller distortion proposed previously in these materials [J. T. Vallin, G. A. Slack, S. Roberts, and A. E. Hughes, Phys. Rev. B 2, 4313 (1970)]. Reasonable agreement was found with the data for a spin-orbit parameter of -59 cm-1 and a Jahn-Teller energy of 320 cm-1.

  8. Teller Award Acceptance Speech (LIRPP Vol. 12)

    NASA Astrophysics Data System (ADS)

    McCrory, Robert L.

    2016-10-01

    It is indeed an honor to receive an award named for such an accomplished and famous physicist who is present with us today, Dr. Edward Teller. In thinking over what to say on this occasion, I noted that the Teller Award was given for pioneering research in controlled fusion, in controlling fusion for the benefit of mankind. I think everyone in this audience certainly would agree that this lofty goal is truly one of the unconquered, grand challenges in applied physics...

  9. QT and JT dispersion and cardiac performance in children with neonatal Bartter syndrome: a pilot study.

    PubMed

    Hacihamdioglu, Duygu Ovunc; Fidanci, Kursat; Kilic, Ayhan; Gok, Faysal; Topaloglu, Rezan

    2013-10-01

    QT dispersion and JT dispersion are simple noninvasive arrhythmogenic markers that can be used to assess the homogeneity of cardiac repolarization. The aim of this study was to assess QT and JT dispersion and their relation with left ventricular systolic and diastolic functions in children with Bartter syndrome (BS). Nine neonatal patients with BS (median age 9.7 years) and 20 controls (median age 8 years) were investigated at rest. Both study and control subjects underwent electrocardiography (ECG) in which the interval between two R waves and QT intervals, corrected QT, QT dispersion, corrected QT dispersion, JT, corrected JT, JT dispersion and corrected JT dispersion were measured with 12-lead ECG. Two-dimensional, Doppler echocardiographic examinations were performed. Patients and controls did not differ for gender and for serum levels of potassium, magnesium, and calcium (p > 0.05). Both study and control subjects had normal echocardiographic examination and baseline myocardial performance indexes. The QT dispersion and JT dispersion were significantly prolonged in patients with BS compared to those of the controls {37.5 ms [interquartile range (IQR) 32.5-40] vs. 25.5 ms (IQR 20-30), respectively, p = 0.014 and 37.5 ms (IQR 27.5-40) vs. 22.5 ms (IQR 20-30), respectively, p = 0.003}. Elevated QT and JT dispersion during asymptomatic and normokalemic periods may be risk factors for the development of cardiac complications and arrhythmias in children with BS. In these patients the need for systematic cardiac screening and management protocol is extremely important for effective prevention.

  10. Occupational Noise Exposure among Toll Tellers at Toll Plaza in Malaysia

    NASA Astrophysics Data System (ADS)

    Azmi, Sharifah Nadya Syed; Dawal, Siti Zawiah Md; Ya, Tuan Mohammad Yusoff Shah Tuan; Saidin, Hamidi

    2010-10-01

    Toll tellers working at toll plaza have potential of exposure to high noise from the vehicles especially for the peak level of sound emitted by the heavy vehicles. However, occupational exposures in this workplace have not been adequately characterized and identified. Occupational noise exposure among toll tellers at toll plaza was assessed using Sound Level Meter, Noise Dosimeter and through questionnaire survey. These data were combined to estimate the work shift exposure level and health impacts to the toll tellers by using statistical analysis. Noise Dosimeter microphone was located at the hearing zone of the toll teller which working inside the toll booth and full-period measurements were collected for each work shift. The measurements were taken at 20 toll booths from 6.00 am to 2.00 pm for 5 days. 71 respondents participated in the survey to identify the symptoms of noise induced hearing loss and other health related problems among toll tellers. Results of this study indicated that occupational noise exposure among toll tellers for Mean Continuous Equivalent Level, Leq was 79.2±1.4 dB(A), Mean Maximum Level, Lmax was 107.8±3.6 dB(A) and Mean Peak Level, Lpeak was 136.6±9.9 dB. The Peak Level reported statistically significantly at 140 dB, the level of TLV recommended by ACGIH. The research findings indicated that the primary risk exposure to toll tellers comes from noise that emitted from heavy vehicles. Most of the toll tellers show symptoms of noise induced hearing loss and annoyed by the sources of noise at the toll plaza.

  11. Present status and future prospects of the JT-60SA project

    NASA Astrophysics Data System (ADS)

    Ishida, S.; Barabaschi, P.; Kamada, Y.

    2014-10-01

    The JT-60SA project has been implemented jointly by Europe and Japan since June 2007. After the disassembly of JT-60 from the torus hall had been completed in October 2012, the project achieved the major milestone of starting the tokamak's assembly at the JAEA Naka site in January 2013 following the completion of the cryostat base in Europe and its transport to Japan. Procurement and assembly activities for components such as the superconducting magnet, cryogenic system, power supply, vacuum vessel, divertor and cryostat are progressing on track towards the start of operation in March 2019. In preparation for exploitation, the JT-60SA Research Plan was issued in December 2011, and the research integration activities are addressing JT-60SA data management, validation and analysis tools. This paper overviews the latest evolution of the project in terms of construction and exploitation for JT-60SA.

  12. 12 CFR 205.16 - Disclosures at automated teller machines.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 2 2011-01-01 2011-01-01 false Disclosures at automated teller machines. 205.16 Section 205.16 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM ELECTRONIC FUND TRANSFERS (REGULATION E) § 205.16 Disclosures at automated teller machines. (a...

  13. JT8D and JT9D jet engine performance improvement program. Task 1: Feasibility analysis

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.; Webb, D. E.

    1979-01-01

    JT8D and JT9D component performance improvement concepts which have a high probability of incorporation into production engines were identified and ranked. An evaluation method based on airline payback period was developed for the purpose of identifying the most promising concepts. The method used available test data and analytical models along with conceptual/preliminary designs to predict the performance improvements, weight, installation characteristics, cost for new production and retrofit, maintenance cost, and qualitative characteristics of candidate concepts. These results were used to arrive at the concept payback period, which is the time required for an airline to recover the investment cost of concept implementation.

  14. Occasional Addresses by Edward Teller at Conferences of Laser Interaction and Related Plasma Phenomena (LIRPP)

    NASA Astrophysics Data System (ADS)

    Hora, Heinrich; Miley, George H.

    2016-10-01

    The following sections are included: * Futurology of High Intensity Lasers (LIRPP Vol. 3A) * Lecture in Connection with the Edward Teller Medal Award (LIRPP Vol. 10) * Photo of the First Recipients of the Edward Teller Medal in 1991 * Photos from the Edward Teller Medal Celebration in 1997 * Photo with Participants of the LIRPP No. 12 Conference, 1995 * Photo with Edward Teller Medalists at IFSA01, Kyoto, 2001 * Keynote Address: The Edward Teller Lecture (LIRPP Vol. 11) * Keynote Address: Dr. Edward Teller (LIRPP Vol. 12) * Teller Award Presentation and Keynote Address (LIRPP Vol. 13) * Laudations of Awardees 1991-1995 (LIRPP Vol. 13) * Laudations of Awardees 1999-2003

  15. Mixed-refrigerant Joule-Thomson (MR JT) mini-cryocoolers

    NASA Astrophysics Data System (ADS)

    Tzabar, Nir

    2014-01-01

    This paper presents the progress in our ongoing research on Mixed-Refrigerant (MR) Joule-Thomson (JT) cryocoolers. The research begun by exploring different MRs and testing various compressors: oil-lubricated and oil-free, reciprocating and linear, custom-made and commercial. Closed-cycle JT cryocoolers benefit from the fact that the compressor might be located far from the cold-end and thus there are no moving parts, no vibrations, and no heat emission near the cold-end. As a consequence, the compressor may be located where there are no severe size limitations, its heat can be conveniently removed, and it can be easily maintained. However, in some applications there is still a demand for a small compressor to drive a JT cryocooler although it is located far from the cooled device. Recently, we have developed a miniature oil-free compressor for MR JT cryocoolers that weighs about 700 g and its volume equals about 300 cc. The cryocooler operates with a MR that contains Ne, N2, and Hydrocarbons. This MR has been widely investigated with different compressors and varying operating conditions and proved to be stable. The current research investigates the performances of MR JT mini-cryocooler operating with the MR mentioned above, driven with our miniature compressor, and a cold-finger prototype. A Dewar with heat load of about 230 mW is cooled to about 80 K at ambient temperatures between 0°C and 40°C. The experimental results obtained are stable and demonstrate the ability to control the cooling temperature by changing the rotation speed of the compressor.

  16. Universal Teller Curriculum Guide.

    ERIC Educational Resources Information Center

    DuPage Area Vocational Education Authority, Addison, IL.

    This curriculum guide has been designed to provide the teacher with a basis for planning a comprehensive program in the career field of universal teller, and to allow the teacher and learner maximum flexibility. The teaching or instruction, in both educational and financial institutions, can be accomplished through large formal groups, small…

  17. Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Keates, Adam C.; Wang, Qianlong; Weller, Mark T., E-mail: m.t.weller@bath.ac.uk

    2014-02-15

    Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2−} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4−} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen,more » as a result of the Jahn–Teller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2−}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d{sup 10} distorted coordinations.« less

  18. Results of acoustic testing of the JT8D-109 refan engines

    NASA Technical Reports Server (NTRS)

    Burdsall, E. A.; Brochu, F. P.; Scaramella, V. M.

    1975-01-01

    A JT8D engine was modified to reduce jet noise levels by 6-8 PNdB at takeoff power without increasing fan generated noise levels. Designated the JT8D-109, the modified engines featured a larger single stage fan, and acoustic treatment in the fan discharge ducts. Noise levels were measured on an outdoor test facility for eight engine/acoustic treatment configurations. Compared to the baseline JT8D, the fully treated JT8D-109 showed reductions of 6 PNdB at takeoff, and 11 PNdB at a typical approach power setting.

  19. Elastic properties of iron-based superconductor SrFe2(As1-xPx)2

    NASA Astrophysics Data System (ADS)

    Horikoshi, Keita; Imai, Jo; Nakanishi, Yoshiki; Nakamura, Mitsuteru; Kobayashi, Tatsuya; Adachi, Toru; Miyasaka, Shigeki; Tajima, Setsuko; Yoshizawa, Masahito

    2018-05-01

    We have measured the transverse elastic constants C44 and C66 of iron-based superconductor SrFe2(As1-xPx)2 (Sr122) single crystals as a function of temperature. Under-doped samples show elastic anomalies towards the structural/magnetic transition temperature. Optimal sample shows an upturn at the superconducting transition temperature in both C44 and C66. These behavior is similar to Ba122, while only C66 shows anomaly for Ba122. The elastic anomalies were analyzed by Jahn-Teller formula, and it was found that the Jahn-Teller energy of C44 is much larger than that of C66. This indicates that monoclinic structural fluctuations exist inherently in Sr122 in addition to the known tetragonal fluctuations. Co-existence of these diverse fluctuations and their cooperation are a key to investigate the mechanism and properties of superconductivity in iron based superconductors.

  20. Combined Brayton-JT cycles with refrigerants for natural gas liquefaction

    NASA Astrophysics Data System (ADS)

    Chang, Ho-Myung; Park, Jae Hoon; Lee, Sanggyu; Choe, Kun Hyung

    2012-06-01

    Thermodynamic cycles for natural gas liquefaction with single-component refrigerants are investigated under a governmental project in Korea, aiming at new processes to meet the requirements on high efficiency, large capacity, and simple equipment. Based upon the optimization theory recently published by the present authors, it is proposed to replace the methane-JT cycle in conventional cascade process with a nitrogen-Brayton cycle. A variety of systems to combine nitrogen-Brayton, ethane-JT and propane-JT cycles are simulated with Aspen HYSYS and quantitatively compared in terms of thermodynamic efficiency, flow rate of refrigerants, and estimated size of heat exchangers. A specific Brayton-JT cycle is suggested with detailed thermodynamic data for further process development. The suggested cycle is expected to be more efficient and simpler than the existing cascade process, while still taking advantage of easy and robust operation with single-component refrigerants.

  1. Jet-Cooled Laser-Induced Fluorescence Spectroscopy of T-Butoxy

    NASA Astrophysics Data System (ADS)

    Reilly, Neil J.; Cheng, Lan; Stanton, John F.; Miller, Terry A.; Liu, Jinjun

    2015-06-01

    The vibrational structures of the tilde A ^2A_1 and tilde X ^2E states of t-butoxy were obtained in jet-cooled laser-induced fluorescence (LIF) and dispersed fluorescence (DF) spectroscopic measurements. The observed transitions are assigned based on vibrational frequencies calculated using Complete Active Space Self-Consistent Field (CASSCF) method and the predicted Franck-Condon factors. The spin-orbit (SO) splitting was measured to be 35(5) cm-1 for the lowest vibrational level of the ground (tilde X ^2E) state and increases with increasing vibrational quantum number of the CO stretch mode. Vibronic analysis of the DF spectra suggests that Jahn-Teller (JT)-active modes of the ground-state t-butoxy radical are similar to those of methoxy and would be the same if methyl groups were replaced by hydrogen atoms. Coupled-cluster calculations show that electron delocalization, introduced by the substitution of hydrogens with methyl groups, reduces the electronic contribution of the SO splittings by only around ten percent, and a calculation on the vibronic levels based on quasidiabatic model Hamiltonian clearly attributes the relatively small SO splitting of the tilde X ^2E state of t-butoxy mainly to stronger reduction of orbital angular momentum by the JT-active modes when compared to methoxy. The rotational and fine structure of the LIF transition to the first CO stretch overtone level of the tilde A^2A_1 state has been simulated using a spectroscopic model first proposed for methoxy, yielding an accurate determination of the rotational constants of both tilde A and tilde X states.

  2. Core transport properties in JT-60U and JET identity plasmas

    NASA Astrophysics Data System (ADS)

    Litaudon, X.; Sakamoto, Y.; de Vries, P. C.; Salmi, A.; Tala, T.; Angioni, C.; Benkadda, S.; Beurskens, M. N. A.; Bourdelle, C.; Brix, M.; Crombé, K.; Fujita, T.; Futatani, S.; Garbet, X.; Giroud, C.; Hawkes, N. C.; Hayashi, N.; Hoang, G. T.; Hogeweij, G. M. D.; Matsunaga, G.; Nakano, T.; Oyama, N.; Parail, V.; Shinohara, K.; Suzuki, T.; Takechi, M.; Takenaga, H.; Takizuka, T.; Urano, H.; Voitsekhovitch, I.; Yoshida, M.; ITPA Transport Group; JT-60 Team; EFDA contributors, JET

    2011-07-01

    The paper compares the transport properties of a set of dimensionless identity experiments performed between JET and JT-60U in the advanced tokamak regime with internal transport barrier, ITB. These International Tokamak Physics Activity, ITPA, joint experiments were carried out with the same plasma shape, toroidal magnetic field ripple and dimensionless profiles as close as possible during the ITB triggering phase in terms of safety factor, normalized Larmor radius, normalized collision frequency, thermal beta, ratio of ion to electron temperatures. Similarities in the ITB triggering mechanisms and sustainment were observed when a good match was achieved of the most relevant normalized profiles except the toroidal Mach number. Similar thermal ion transport levels in the two devices have been measured in either monotonic or non-monotonic q-profiles. In contrast, differences between JET and JT-60U were observed on the electron thermal and particle confinement in reversed magnetic shear configurations. It was found that the larger shear reversal in the very centre (inside normalized radius of 0.2) of JT-60U plasmas allowed the sustainment of stronger electron density ITBs compared with JET. As a consequence of peaked density profile, the core bootstrap current density is more than five times higher in JT-60U compared with JET. Thanks to the bootstrap effect and the slightly broader neutral beam deposition, reversed magnetic shear configurations are self-sustained in JT-60U scenarios. Analyses of similarities and differences between the two devices address key questions on the validity of the usual assumptions made in ITER steady scenario modelling, e.g. a flat density profile in the core with thermal transport barrier? Such assumptions have consequences on the prediction of fusion performance, bootstrap current and on the sustainment of the scenario.

  3. Surface Meteorology at Teller Site Stations, Seward Peninsula, Alaska, Ongoing from 2016

    DOE Data Explorer

    Bob Busey; Bob Bolton; Cathy Wilson; Lily Cohen

    2017-12-05

    Meteorological data are currently being collected at two locations at the Teller Site, Seward Peninsula. Teller Creek Station near TL_BSV (TELLER BOTTOM METEOROLOGICAL STATION) Station is located in the lower watershed in a tussock / willow transition zone and co-located with continuous snow depth measurements and subsurface measurements. Teller Creek Station near TL_IS_5 (TELLER TOP METEOROLOGICAL STATION) Station is located in the upper watershed and co-located with continuous snow depth measurements and subsurface measurements. Two types of data products are provided for these stations: First, meteorological and site characterization data grouped by sensor/measurement type (e.g., radiation or soil pit temperature and moisture). These are *.csv files. Second, a Data Visualization tool is provided for quick visualization of measurements over time at a station. Download the *_Visualizer.zip file, extract, and click on the 'index.html' file. Data values are the same in both products.

  4. Development of New Cooling System Using Gm/jt Cryocoolers for the SKS Magnet

    NASA Astrophysics Data System (ADS)

    Aoki, K.; Haruyama, T.; Makida, Y.; Araoka, O.; Kasami, K.; Takahashi, T.; Nagae, T.; Kakiguchi, Y.; Sekimoto, M.; Tosaka, T.; Miyazaki, H.; Kuriyama, T.; Ono, M.; Orikasa, T.; Tsuchihashi, T.; Hirata, Y.

    2008-03-01

    We plan to develop a new improved cooling system for the Superconducting Kaon Spectrometer (SKS) magnet and transfer the magnet to the K1.8 beamline of the Hadron Hall of the Japan Proton Accelerator Research Complex (J-PARC) for further use in nuclear physics experiments. To replace the present 300 W cryogenic system, we will adopt a new cooling method that uses 4 K Gifford-McMahon/Joule-Thomson (GM/JT) cryocoolers. In order to decide a practical design for the new liquid helium reservoir of the magnet, which will be equipped with GM/JT cryocoolers, cooling tests on a GM/JT cryocooler were performed from February to March 2007. We constructed a new cooling test stand with a GM/JT cryocooler and measured the cooling capacities under several thermal shield temperatures with or without a baffle, which helped prevent convection. Based on the test results, we have finally decided to adopt three GM/JT cryocoolers for the new SKS along with a baffle and an additional dedicated GM cooler to cool the thermal shield of the GM/JT ports.

  5. Program for refan JT8D engine design, fabrication and test, phase 2

    NASA Technical Reports Server (NTRS)

    Glass, J. A.; Zimmerman, E. S.; Scaramella, V. M.

    1975-01-01

    The objective of the JT8D refan program was to design, fabricate, and test certifiable modifications of the JT8D engine which would reduce noise generated by JT8D powered aircraft. This was to be accomplished without affecting reliability and maintainability, at minimum retrofit cost, and with no performance penalty. The mechanical design, engine performance and stability characteristics at sea-level and altitude, and the engine noise characteristics of the test engines are documented. Results confirmed the structural integrity of the JT8D-109. Engine operation was stable throughout the airplane flight envelope. Fuel consumption of the test engines was higher than that required to meet the goal of no airplane performance penalty, but the causes were identified and corrected during a normal pre-certification engine development program. Compared to the baseline JT8D-109 engine, the acoustically treated JT8D-109 engine showed noise reductions of 6 PNdB at takeoff and 11 PNdB at a typical approach power setting.

  6. Concomitant Ordering and Symmetry Lowering

    ERIC Educational Resources Information Center

    Boo, William O. J.; Mattern, Daniell L.

    2008-01-01

    Examples of concomitant ordering include magnetic ordering, Jahn-Teller cooperative ordering, electronic ordering, ionic ordering, and ordering of partially-filled sites. Concomitant ordering sets in when a crystal is cooled and always lowers the degree of symmetry of the crystal. Concomitant ordering concepts can also be productively applied to…

  7. Nonequilibrium phase transitions in isotropic Ashkin-Teller model

    NASA Astrophysics Data System (ADS)

    Akıncı, Ümit

    2017-03-01

    Dynamic behavior of an isotropic Ashkin-Teller model in the presence of a periodically oscillating magnetic field has been analyzed by means of the mean field approximation. The dynamic equation of motion has been constructed with the help of a Glauber type stochastic process and solved for a square lattice. After defining the possible dynamical phases of the system, phase diagrams have been given and the behavior of the hysteresis loops has been investigated in detail. The hysteresis loop for specific order parameter of isotropic Ashkin-Teller model has been defined and characteristics of this loop in different dynamical phases have been given.

  8. Performance of JT-60SA divertor Thomson scattering diagnostics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kajita, Shin, E-mail: kajita.shin@nagoya-u.jp; Hatae, Takaki; Tojo, Hiroshi

    2015-08-15

    For the satellite tokamak JT-60 Super Advanced (JT-60SA), a divertor Thomson scattering measurement system is planning to be installed. In this study, we improved the design of the collection optics based on the previous one, in which it was found that the solid angle of the collection optics became very small, mainly because of poor accessibility to the measurement region. By improvement, the solid angle was increased by up to approximately five times. To accurately assess the measurement performance, background noise was assessed using the plasma parameters in two typical discharges in JT-60SA calculated from the SONIC code. Moreover, themore » influence of the reflection of bremsstrahlung radiation by the wall is simulated by using a ray tracing simulation. The errors in the temperature and the density are assessed based on the simulation results for three typical field of views.« less

  9. Performance of JT-60SA divertor Thomson scattering diagnostics.

    PubMed

    Kajita, Shin; Hatae, Takaki; Tojo, Hiroshi; Enokuchi, Akito; Hamano, Takashi; Shimizu, Katsuhiro; Kawashima, Hisato

    2015-08-01

    For the satellite tokamak JT-60 Super Advanced (JT-60SA), a divertor Thomson scattering measurement system is planning to be installed. In this study, we improved the design of the collection optics based on the previous one, in which it was found that the solid angle of the collection optics became very small, mainly because of poor accessibility to the measurement region. By improvement, the solid angle was increased by up to approximately five times. To accurately assess the measurement performance, background noise was assessed using the plasma parameters in two typical discharges in JT-60SA calculated from the SONIC code. Moreover, the influence of the reflection of bremsstrahlung radiation by the wall is simulated by using a ray tracing simulation. The errors in the temperature and the density are assessed based on the simulation results for three typical field of views.

  10. Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study.

    PubMed

    Varga, Zoltán; Vest, Brian; Schwerdtfeger, Peter; Hargittai, Magdolna

    2010-03-15

    The molecular geometries of VCl2 and VCl3 have been determined by computations and gas-phase electron diffraction (ED). The ED study is a reinvestigation of the previously published analysis for VCl2. The structure of the vanadium dichloride dimer has also been calculated. According to our joint ED and computational study, the evaporation of a solid sample of VCl2 resulted in about 66% vanadium trichloride and 34% vanadium dichloride in the vapor. Vanadium dichloride is unambiguously linear in its 4Sigma(g)+ ground electronic state. For VCl3, all computations yielded a Jahn-Teller-distorted ground-state structure of C(2v) symmetry. However, it lies merely less than 3 kJ/mol lower than the 3E'' state (D(3h) symmetry). Due to the dynamic nature of the Jahn-Teller effect in this case, rigorous distinction cannot be made between the planar models of either D(3h) symmetry or C(2v) symmetry for the equilibrium structure of VCl3. Furthermore, the presence of several low-lying excited electronic states of VCl3 is expected in the high-temperature vapor. To our knowledge, this is the first experimental and computational study of the VCl3 molecule.

  11. Structural change and charge ordering correlated ultrasonic anomalies in La1-xCaxMnO3 (x=0.5,0.83) perovskite

    NASA Astrophysics Data System (ADS)

    Zheng, R. K.; Zhu, C. F.; Xie, J. Q.; Li, X. G.

    2001-01-01

    Ultrasonic sound velocity and attenuation have been measured in polycrystalline manganese oxide La1-xCaxMnO3 (x=0.5,0.83,1.0) at a frequency of 10 MHz. For x=0.5, on cooling down from high temperature, a slight softening of the sound velocity above the charge ordering transition temperature TCO and dramatic stiffening below TCO coincided with big attenuation peaks for both longitudinal and transverse waves were observed. It was found that these ultrasonic anomalies near TCO are correlated with the fine structure (i.e., the lattice parameters) change caused by the Jahn-Teller effect. For x=0.83, the sound velocity starts to soften dramatically with decreasing temperature from higher temperature to TS (180 K), and stiffens dramatically below TS. The large softening and stiffening of the sound velocity accompanied by a big attenuation peak are strongly correlated with a cubic-to-tetragonal structural phase transition at TS, which is confirmed by the low-temperature powder x-ray diffraction measurements. It is suggested that this structural phase transition be due to the Jahn-Teller distortion of the Mn3+O6 octahedra and related to the charge ordering transition. For CaMnO3, the anomaly in sound velocity is small.

  12. Research on the optical spectra, g factors and defect structures for two tetragonal Y²+ centers in the irradiated CaF₂: Y crystal.

    PubMed

    Zheng, Wen-Chen; Mei, Yang; Yang, Yu-Guang; Liu, Hong-Gang

    2012-11-01

    Based on the defect models that the tetragonal Y(2+) (1) center in the irradiated CaF(2): Y crystal is due to Y(2+) at Ca(2+) site associated with a nearest interstitial F(-) ion along C(4) axis and the tetragonal Y(2+) (2) center is Y(2+) at Ca(2+) site where the tetragonal distortion is caused by the static Jahn-Teller effect, the two optical spectral bands and anisotropic g factors for both tetragonal Y(2+) centers are calculated. The calculations are made by using two methods based on the cluster approach, one is the complete diagonalization (of energy matrix) method (CDM) and another is the perturbation theory method (PTM). The calculated results for each Y(2+) center from CDM and PTM coincide and show reasonable agreement with the experimental values. The calculated isotropic g factor for Y(2+) (2) center at higher temperature owing to the dynamical Jahn-Teller effect is also consistent with the observed value. The defect structures (i.e., tetragonal distortion) of the two Y(2+) centers are obtained from the calculation. It appears that both theoretical methods can be applied to explain the optical and EPR data, to study the defect model and to determine the defect structures for d(1) ions in crystals. Copyright © 2012 Elsevier B.V. All rights reserved.

  13. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    PubMed

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-09

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  14. Note: Is it symmetric or not?

    PubMed

    Stanton, John F

    2013-07-28

    The reasons by which a molecule might distort from an idealized high symmetry configuration (for example, D3h for the nitrate radical) in a quantum-chemical computation are well-known, but briefly reviewed here in light of considerable recent debate on the BNB molecule. The role of the pseudo-Jahn-Teller effect in such cases is emphasized, as is the ultimate relevance and proper interpretation of the title question in cases where the adiabatic potential energy surface is extremely flat.

  15. Effects of Mn substitution on the thermoelectric properties of the electron-doped perovskite Sr1-xLaxTiO3

    NASA Astrophysics Data System (ADS)

    Okuda, T.; Hata, H.; Eto, T.; Nishina, K.; Kuwahara, H.; Nakamura, M.; Kajimoto, R.

    2014-12-01

    We have tried to improve the n-type thermoelectric properties of the electron- doped Perovskite Sr1-xLaxTiO3 by a Mn substitution. The 1 ~ 2 % Mn substitution enhances the Seebeck coefficient (S) and reduces the thermal conductivity (κ) by about 50 % at room temperature (RT) without largely increasing the resistivity for the 5 % electron-doped SrTiO3. Consequently, the power factor at RT keeps a large value comparable to that of Bi2Te3 and the dimensionless figure-of-merits at RT increases twofold by the slight Mn substitution. Such a large reduction of κ at RT is perhaps due to the effect of Jahn-Teller active Mn3+ ions, around which dynamical local lattice distortion may occur.

  16. Pollution reduction technology program for class T4(JT8D) engines

    NASA Technical Reports Server (NTRS)

    Roberts, R.; Fiorentino, A. J.; Diehl, L. A.

    1977-01-01

    The technology required to develop commercial gas turbine engines with reduced exhaust emissions was demonstrated. Can-annular combustor systems for the JT8D engine family (EPA class T4) were investigated. The JT8D turbofan engine is an axial-flow, dual-spool, moderate-bypass-ratio design. It has a two-stage fan, a four-stage low-pressure compressor driven by a three-stage low-pressure turbine, and a seven-stage high-pressure compressor driven by a single-stage high-pressure turbine. A cross section of the JT8D-17 showing the mechanical configuration is given. Key specifications for this engine are listed.

  17. Near-infrared photoabsorption by C60 dianions in a storage ring.

    PubMed

    Kadhane, U; Andersen, J U; Bonderup, E; Concina, B; Hvelplund, P; Suhr Kirketerp, M-B; Liu, B; Nielsen, S Brøndsted; Panja, S; Rangama, J; Støchkel, K; Tomita, S; Zettergren, H; Hansen, K; Sundén, A E K; Canton, S E; Echt, O; Forster, J S

    2009-07-07

    We present a detailed study of the electronic structure and the stability of C(60) dianions in the gas phase. Monoanions were extracted from a plasma source and converted to dianions by electron transfer in a Na vapor cell. The dianions were then stored in an electrostatic ring, and their near-infrared absorption spectrum was measured by observation of laser induced electron detachment. From the time dependence of the detachment after photon absorption, we conclude that the reaction has contributions from both direct electron tunneling to the continuum and vibrationally assisted tunneling after internal conversion. This implies that the height of the Coulomb barrier confining the attached electrons is at least approximately 1.5 eV. For C(60)(2-) ions in solution electron spin resonance measurements have indicated a singlet ground state, and from the similarity of the absorption spectra we conclude that also the ground state of isolated C(60)(2-) ions is singlet. The observed spectrum corresponds to an electronic transition from a t(1u) lowest unoccupied molecular orbital (LUMO) of C(60) to the t(1g) LUMO+1 level. The electronic levels of the dianion are split due to Jahn-Teller coupling to quadrupole deformations of the molecule, and a main absorption band at 10,723 cm(-1) corresponds to a transition between the Jahn-Teller ground states. Also transitions from pseudorotational states with 200 cm(-1) and (probably) 420 cm(-1) excitation are observed. We argue that a very broad absorption band from about 11,500 cm(-1) to 13,500 cm(-1) consists of transitions to so-called cone states, which are Jahn-Teller states on a higher potential-energy surface, stabilized by a pseudorotational angular momentum barrier. A previously observed, high-lying absorption band for C(60)(-) may also be a transition to a cone state.

  18. Star wars and strategic defense initiatives: work activity and health symptoms of unionized bank tellers during work reorganization.

    PubMed

    Seifert, A M; Messing, K; Dumais, L

    1997-01-01

    Work activity and health symptoms of bank tellers whose work was undergoing reorganization were examined during a university-union study of the health effects of work in women's traditional jobs. Data were gathered through collective and individual interviews, analysis of work activity, and a questionnaire administered to 305 tellers. Employees worked in a standing posture over 80 percent of the time. More than two-thirds frequently suffered pain in back, legs, and feet. The average teller had been involved in 3.7 robberies as a direct victim and six as a witness. Work required feats of memory and concentration. In order to meet job demands, tellers engaged in supportive activities and teamwork. The introduction of individualized objectives threatened the employees' ability to collaborate and induced distress. More than twice as many tellers as other female workers in Québec experience psychological distress (Ilfeld scale), related to: robbery during the past two years (odds ratio = 1.7; confidence interval = 1.0-2.9); difficult relations with superiors (O.R. = 2.6; C.I. = 1.3-5.3); and full-time work (O.R. = 2.3; C.I. = 1.3-3.9). Diverse methods enriched the analysis, and union participation allowed the proposal of concrete correction measures.

  19. Commissioning of the JT-60SA helium refrigerator

    NASA Astrophysics Data System (ADS)

    Kamiya, Koji; Natsume, Kyohei; Ohtsu, Kiichi; Oishi, Makoto; Honda, Atsushi; Kashiwa, Yoshitoshi; Kizu, Kaname; Koide, Yoshihiko; Hoa, Christine; Michel, Frederic; Roussel, Pascal; Lamaison, Valerie; Bonne, Francois; Dipietro, Enrico; Cardella, Antonino; Wanner, Manfred; Legrand, Jerome; Pudys, Vincent; Langevin, Baptiste

    2017-09-01

    The JT-60SA project will use superconducting magnets to confine the plasma and achieve a plasma current with a typical flat top duration of 100 second in purely inductive mode. The helium refrigerator has an equivalent cooling power of 9 kW at 4.5 K providing 3.7 K, 4.5 K, 50 K and 80 K for the diverter cryopump, the superconducting magnets, the HTS current leads, and the thermal shields, respectively. This paper summarizes the JT-60SA helium refrigerator commissioning activities aiming at successful operation of heat load smoothing technology to manage the 12 kW heat pulses by 9 kW cooling power using a 7000 liter liquid helium.

  20. Moment analysis method as applied to the 2S --> 2P transition in cryogenic alkali metal/rare gas matrices.

    PubMed

    Terrill Vosbein, Heidi A; Boatz, Jerry A; Kenney, John W

    2005-12-22

    The moment analysis method (MA) has been tested for the case of 2S --> 2P ([core]ns1 --> [core]np1) transitions of alkali metal atoms (M) doped into cryogenic rare gas (Rg) matrices using theoretically validated simulations. Theoretical/computational M/Rg system models are constructed with precisely defined parameters that closely mimic known M/Rg systems. Monte Carlo (MC) techniques are then employed to generate simulated absorption and magnetic circular dichroism (MCD) spectra of the 2S --> 2P M/Rg transition to which the MA method can be applied with the goal of seeing how effective the MA method is in re-extracting the M/Rg system parameters from these known simulated systems. The MA method is summarized in general, and an assessment is made of the use of the MA method in the rigid shift approximation typically used to evaluate M/Rg systems. The MC-MCD simulation technique is summarized, and validating evidence is presented. The simulation results and the assumptions used in applying MA to M/Rg systems are evaluated. The simulation results on Na/Ar demonstrate that the MA method does successfully re-extract the 2P spin-orbit coupling constant and Landé g-factor values initially used to build the simulations. However, assigning physical significance to the cubic and noncubic Jahn-Teller (JT) vibrational mode parameters in cryogenic M/Rg systems is not supported.

  1. Superconductivity and fast proton transport in nanoconfined water

    NASA Astrophysics Data System (ADS)

    Johnson, K. H.

    2018-04-01

    A real-space molecular-orbital density-wave description of Cooper pairing in conjunction with the dynamic Jahn-Teller mechanism for high-Tc superconductivity predicts that electron-doped water confined to the nanoscale environment of a carbon nanotube or biological macromolecule should superconduct below and exhibit fast proton transport above the transition temperature, Tc ≅ 230 K (-43 °C).

  2. Proton NMR studies of the electronic structure of ZrH/sub x/

    NASA Technical Reports Server (NTRS)

    Attalla, A.; Bowman, R. C., Jr.; Craft, B. D.; Venturini, E. L.; Rhim, W. K.

    1982-01-01

    The proton spin lattice relaxation times and Knight shifts were measured in f.c.c. (delta-phase) and f.c.t. (epsilon-phase) ZrH/sub x/ for 1.5 or = to x or = to 2.0. Both parameters indicate that N(E/sub F/) is very dependent upon hydrogen content with a maximum occurring at ZrH1 83. This behavior is ascribed to modifications in N(E/sub F/) through a fcc/fct distortion in ZrH/sub x/ associated with a Jahn-Teller effect.

  3. 76 FR 72130 - Airworthiness Directives; Pratt & Whitney JT9D Series Turbofan Engines

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-11-22

    ... the Airworthiness Limitations Section (ALS) of the manufacturer's Instructions for Continued... life-limited parts. This proposed AD would require additional revisions to the JT9D series engines ALS... all PW JT9D series turbofan engines. That AD requires revisions to the ALS of the manufacturer's ICA...

  4. MIXING STUDY FOR JT-71/72 TANKS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, S.

    2013-11-26

    All modeling calculations for the mixing operations of miscible fluids contained in HBLine tanks, JT-71/72, were performed by taking a three-dimensional Computational Fluid Dynamics (CFD) approach. The CFD modeling results were benchmarked against the literature results and the previous SRNL test results to validate the model. Final performance calculations were performed by using the validated model to quantify the mixing time for the HB-Line tanks. The mixing study results for the JT-71/72 tanks show that, for the cases modeled, the mixing time required for blending of the tank contents is no more than 35 minutes, which is well below 2.5more » hours of recirculation pump operation. Therefore, the results demonstrate the adequacy of 2.5 hours’ mixing time of the tank contents by one recirculation pump to get well mixed.« less

  5. Phase 2 program on ground test of refanned JT8D turbofan engines and nacelles for the 727 airplane. Volume 3: Ground tests

    NASA Technical Reports Server (NTRS)

    1975-01-01

    The NASA Refan Program included full-scale performance and noise ground tests of both a current production (JT8D-15) and a refanned (JT8D-115) engine. A description of the two ground tests including detailed propulsion, noise, and structural test results is presented. The primary objectives of the total test program were comparison of JT8D-15 and JT8D-115 overall propulsion system performance and noise characteristics and determination of incremental component noise levels. Other objectives of the test program included: (1) determination of acoustic treatment effectiveness; (2) measurement of internal sound pressure levels; (3) measurement of inlet and exhaust hardware performance; (4) determination of center-engine surge margin; and (5) evaluation of certain structural characteristics associated with the 727 refan center-engine inlet duct and JT8D refan engine exhaust system. The JT8D-15 and -115 tests were conducted during September 1974 and January to March 1975, respectively. Analyses of the test data indicated that the JT8D-115, as compared to the JT8D-15, demonstrates a 12.5 percent to 13.2 percent reduction in static specific fuel consumption, and a reduction of 6 to 7 PNdB in a weighted average value of static tone corrected perceived noise level. Separated into noise components, a significant reduction was shown for the inlet fan, aft fan, exhaust duct flow, turbine, and jet noises. However, core noise was increased. Photographs of test stands and test equipment are shown.

  6. 12 CFR 328.4 - Prohibition against receiving deposits at same teller station or window as noninsured institution.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... teller station or window as noninsured institution. 328.4 Section 328.4 Banks and Banking FEDERAL DEPOSIT... Prohibition against receiving deposits at same teller station or window as noninsured institution. (a) Prohibition. An insured depository institution may not receive deposits at any teller station or window where...

  7. Novel effect of spin dynamics with suppression of charge and orbital ordering in Nd0.5Ca0.5MnO3 under the influence of ac electric field

    NASA Astrophysics Data System (ADS)

    Sarwar, T.; Qamar, A.; Nadeem, M.

    2017-07-01

    Dynamics of spin ordering in the manganite Nd0.5Ca0.5MnO3 have been investigated in this paper. It was observed that the complex mixed magnetic ordering in pellets is comprised of antiferromagnetic ordering at 160 K (TN) and complete charge ordering at 250 K (TCO). Under ac field, appearance of unstable ferromagnetic correlations is observed above TCO, which is badly frustrated due to strong spin disorder induced by Jahn Teller distortions. Impedance measurements reveal the spin glass like scenario, suppressing the strong antiferromagnetic and charge ordering states below TN.

  8. Electronic instability and change of crystalline phase in compounds of the V3Si type at low temperature

    NASA Technical Reports Server (NTRS)

    Labbe, J.; Friedel, J.

    1978-01-01

    In V3Si, the V atoms form an array of dense linear chains; a tight-binding approximation in one dimension was used to describe the d electrons. The electronic energy calculated by this method was reduced when the lattice is deformed. This lead to a band type of the Jahn Teller effect, which may explain the cubic to tetragonal transition which was observed at low temperatures. The theory can be extended to other superconductors of the V3X type when X=Ga, Ge, Sn, etcetera, or NB3SN.

  9. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response.

    PubMed

    Tsukerblat, Boris; Palii, Andrew; Clemente-Juan, Juan Modesto; Coronado, Eugenio

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(ii) + 2Ru(iii)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  10. Off-Centre Effects in the Triplet Relaxed Excited State of Ga+ Centres in CsBr:Ga Crystal

    NASA Astrophysics Data System (ADS)

    Kalder, K.; Korrovits, V.; Nagirnyi, V.; Stolovits, A.; Zazubovich, S.; Babin, V.

    1997-06-01

    Spectra, polarization and decay kinetics of the triplet and singlet emission of Ga+ centres in CsBr:Ga crystals have been studied in the temperature range of 0.1 to 400 K. It has been found that the triplet AX and AT emission bands coincide. Two slow components have been observed in the decay kinetics of each emission at T < 1.5 K and explained by the tunnel splitting of the metastable minima of the corresponding triplet relaxed excited state. It points to the off-centre displacement of a Ga+ ion from a crystal lattice site both in the tetragonal (T) and in the trigonal (X) Jahn-Teller minima.

  11. Structural evolution of the methane cation in subfemtosecond photodynamics

    NASA Astrophysics Data System (ADS)

    Mondal, T.; Varandas, A. J. C.

    2015-07-01

    An ab initio quantum dynamics study has been performed to explore the structural rearrangement of ground state CH 4+ in subfemtosecond resolved photodynamics. The method utilizes time-dependent wave-packet propagation on the X ˜ 2 T 2 electronic manifold of the title cation in full dimensionality, including nonadiabatic coupling of the three electronic sheets. Good agreement is obtained with recent experiments [Baker et al., Science 312, 424 (2006)] which use high-order harmonic generation to probe the attosecond proton dynamics. The novel results provide direct theoretical support of the observations while unravelling the underlying details. With the geometrical changes obtained by calculating the expectation values of the nuclear coordinates as a function of time, the structural evolution is predicted to begin through activation of the totally symmetric a1 and doubly degenerate e modes. While the former retains the original Td symmetry of the cation, the Jahn-Teller active e mode conducts it to a D2d structure. At ˜1.85 fs, the intermediate D2d structure is further predicted to rearrange to local C2v minimum geometry via Jahn-Teller active bending vibrations of t2 symmetry.

  12. Giant ferrimagnetism and polarization in a mixed metal perovskite metal-organic framework

    NASA Astrophysics Data System (ADS)

    Rout, Paresh C.; Srinivasan, Varadharajan

    2018-01-01

    Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low magnetic transition temperatures (Tc) also pose a challenge to the application of the materials. We have computationally designed a mixed metal perovskite MOF—[C(NH2)3] [(Cu0.5Mn0.5) (HCOO) 3] —that is predicted to have magnetization two orders of magnitude larger than its parent ([C (NH2)3] [Cu (HCOO) 3] ), a significantly larger polarization (9.9 μ C /cm2), and an enhanced Tc of up to 56 K, unprecedented in perovskite MOFs. A detailed study of the magnetic interactions revealed a mechanism leading to the large moments as well as the increase in the Tc. Mixing a non-Jahn-Teller ion (Mn2 +) into a Jahn-Teller host (Cu2 +) leads to competing lattice distortions which are directly responsible for the enhanced polarization. The MOF is thermodynamically stable as evidenced by the computed enthalpy of formation and can likely be synthesized. Our work represents a first step towards rational design of multiferroic perovskite MOFs through the largely unexplored mixed metal approach.

  13. Engine component improvement: Performance improvement, JT9D-7 3.8 AR fan

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.

    1980-01-01

    A redesigned, fuel efficient fan for the JT9D-7 engine was tested. Tests were conducted to determine the effect of the 3.8 AR fan on performance, stability, operational characteristics, and noise of the JT9D-7 engine relative to the current 4.6 AR Bill-of-Material fan. The 3.8 AR fan provides increased fan efficiency due to a more advanced blade airfoil with increased chord, eliminating one part span shroud and reducing the number of fan blades and fan exit guide vanes. Engine testing at simulated cruise conditions demonstrated the predicted 1.3 percent improvement in specific fuel consumption with the redesigned 3.8 AR fan. Flight testing and sea level stand engine testing demonstrated exhaust gas temperature margins, fan and low pressure compressor stability, operational suitability, and noise levels comparable to the Bill-of-Material fan.

  14. DC-9 flight demonstration program with refanned JT8D engines. Volume 1: Summary

    NASA Technical Reports Server (NTRS)

    1975-01-01

    The design, analysis, fabrication, and ground and flight testing of DC-9 airframe/nacelle hardware with prototype JT8D-109 engines are discussed. The installation of the JT8D-109 engine on the DC-9 Refan airplane required new or modified hardware for the pylon, nacelle, and fuselage. The acoustic material used in the nose cowl was bonded aluminum honeycomb sandwich and the exhaust duct acoustic material was Inconel 625 Stresskin. The sea level static, standard day bare engine takeoff thrust, the cruise TSFC and the maximum available cruise thrust for the JT8D-109 engine were compared with those of the JT8D-9 engine. The range capabilities of the DC-9 Refan and the production DC-9 airplane were also compared. The Refan airplane demonstrated flight characteristics similar to the production DC-9-30 and satisfied airworthiness requirements. Flyover noise levels were determined for the DC-9 Refan and the DC-9 C-9A airplane for takeoff and landing conditions. Cost estimates were also made.

  15. Science and Technology Review, July-August 1998: Celebrating Edward Teller at 90

    DOE R&D Accomplishments Database

    Smart, J.

    1998-07-01

    On the occasion of Edward Teller's 90th birthday, Science and Technology Review (S&TR) has the pleasure of honoring Lawrence Livermore's co-founder and most influential scientist. Teller is known for his inventive work in physics, his concepts leading to thermonuclear explosions, and his strong stands on such issues as science education, the nation's strategic defense, the needs for science in the future, and sharing scientific information. The articles in this issue also show him, as always, tirelessly moving forward with his new and changing interests.

  16. Ba 3 (Cr 0.97(1) Te 0.03(1) ) 2 TeO 9 : in Search of Jahn–Teller Distorted Cr(II) Oxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Man-Rong; Deng, Zheng; Lapidus, Saul H.

    2016-10-17

    A novel 6H - type hexagonal perovskite Ba 3 (Cr 0.97(1) Te 0.03 (1 ) ) 2 TeO 9 was prepared at high pressure (6 GPa) and temperature ( 1 773 K). Both transmission electron microscopy and synchrotron powder x - ray diffraction data demonstrate that Ba 3 (Cr 0.97(1) Te 0.03(1) ) 2 TeO 9 crystallize s in P6 3 / mmc with face - shared (Cr 0.97(1) Te 0.03(1) )O 6 octahedral pairs interconnected with TeO 6 octahedra via corner - sharing. Structure analysis shows a mixed Cr 2+ /Cr 3+ valence state with ~ 10% Cr 2+more » . The existence of Cr 2+ in Ba 3 (Cr 2+ 0.10(1) Cr 3+ 0.87(1) Te 6+ 0.03 ) 2 TeO 9 is further evidenced by x - ray absorption near edge spectr oscopy . Magnetic properties measurements show a paramagnetic response down to 4 K and a small glassy - state curvature at low temperature. In this work, the o ctahedral Cr 2+ O 6 component is stabilized in an oxide material for the first time ; the expected Jahn - Teller distortion of high - spin ( d 4 ) Cr 2+ is not found , which is attributed to the small proportion of Cr 2+ (~ 10%) and the face - sharing arrangement of CrO 6 octahedral pairs, that structu rally dis favor axial distortion.« less

  17. Reconnaissance for radioactive deposits in the vicinity of Teller and Cape Nome, Seward Peninsula, Alaska, 1946-47

    USGS Publications Warehouse

    White, Max Gregg; West, W.S.; Matzko, J.J.

    1953-01-01

    Placer-mining areas and bedrock exposures near Teller on the Seward Peninsula, Alaska, were investigated in June and July, 1946, for possible sources of radioactive materials. The areas that were investigated are: Dese Creek, southeast of Teller; Bluestone River basin, south and southeast of Teller; Sunset Creek and other small streams flowing south into Grantley Harbor, northeast of Teller; and, also northeast of Teller, Swanson Creek and its tributaries, which flow north into the Agiapuk River basin. No significant amount of radioactive material was found, either in the stream gravels or in the bedrock of any of the areas. A heavy-mineral fraction obtained from a granite boulder probably derived from a bench gravel on Gold Run contains 0. 017 percent equivalent uranium, but the radioactivity is due to allanite and zircon. The types of bedrock tested include schist, slate, and greenstone. Readings on fresh surfaces of rock were the same as, or only slightly above the background count. The maximum radioactivity in stream concentrates is 0. 004 percent equivalent uranium in a sluice concentrate from Sunset Creek.

  18. Gamow–Teller resonances in the {sup 118}Sb compound nucleus: Puzzles of an experiment in Sarov

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Urin, M. H., E-mail: urin@theor.mephi.ru

    2016-03-15

    Contradictory data on the observation of Gamow–Teller resonances in the {sup 118}Sb compound nucleus are discussed along with the available interpretation of these data and planned experimental and theoretical investigations into Gamow–Teller resonances in a number of antimony isotopes.

  19. One of My Favorite Assignments: Automated Teller Machine Simulation.

    ERIC Educational Resources Information Center

    Oberman, Paul S.

    2001-01-01

    Describes an assignment for an introductory computer science class that requires the student to write a software program that simulates an automated teller machine. Highlights include an algorithm for the assignment; sample file contents; language features used; assignment variations; and discussion points. (LRW)

  20. Group III Acceptors with Shallow and Deep Levels in Silicon Carbide: ESR and ENDOR Studies

    NASA Astrophysics Data System (ADS)

    Il'in, I. V.; Uspenskaya, Yu. A.; Kramushchenko, D. D.; Muzafarova, M. V.; Soltamov, V. A.; Mokhov, E. N.; Baranov, P. G.

    2018-04-01

    Results of investigations of Group III acceptors (B, Al, and Ga) in crystals of silicon carbide using the most informative electron spin resonance and electron nuclear double resonance methods are presented. Structural models of the acceptors with shallow and deep levels are considered. In addition to the data obtained earlier, studies using high-frequency magnetic resonance were obtained, which allowed revealing orthorhombic deviations from the axial symmetry for the deep acceptors; theoretical analysis explains experimentally found shifts of g factors for the deep acceptors arising due to the orthorhombic deviations, which appear probably due to the Jahn-Teller effect.

  1. Comment on 'Ground state of octahedral platinum hexafluoride'

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gabuda, S. P.; Kozlova, S. G.

    2009-05-15

    It is shown that the principal results of a recent work by Alvarez-Thon et al. [Phys. Rev. A 77, 034502 (2008)] are in conflict with earlier work of the present authors [JETP Lett. 73, 35 (2001)] and also with a well known result concerning magnetic properties, NMR, and Jahn-Teller effect in the systems possessing even number of d electrons. This can be attributed to the fact that Alvarez-Thon et al. did not account for the influence of {sup 19}F and {sup 195}Pt nuclear magnetic moments and vibronic interactions on the wave function of PtF{sub 6} molecules.

  2. High-beta steady-state research with integrated modeling in the JT-60 Upgrade

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ozeki, T.

    2007-05-15

    Improvement of high-beta performance and its long sustainment was obtained with ferritic steel tiles in the JT-60 Upgrade (JT-60U) [T. Fujita et al., Phys. Plasmas 50, 104 (2005)], which were installed inside the vacuum vessel to reduce fast ion loss by decreasing the toroidal field ripple. When a separation between the plasma surface and the wall was small, high-beta plasmas reached the ideal wall stability limit, i.e., the ideal magnetohydrodynamics stability limit with the wall stabilization. A small rotation velocity of 0.3% of the Alfven velocity was found to be effective for suppressing the resistive wall mode. Sustainment of themore » high normalized beta value of {beta}{sub N}=2.3 has been extended to 28.6 s ({approx}15 times the current diffusion time) by improvement of the confinement and increase in the net heating power. Based on the research in JT-60U experiments and first-principle simulations, integrated models of core, edge-pedestal, and scrape-off-layer (SOL) divertors were developed, and they clarified complex features of reactor-relevant plasmas. The integrated core plasma model indicated that the small amount of electron cyclotron (EC) current density of about half the bootstrap current density could effectively stabilize the neoclassical tearing mode by the localized EC current accurately aligned to the magnetic island center. The integrated edge-pedestal model clarified that the collisionality dependence of energy loss due to the edge-localized mode was caused by the change in the width of the unstable mode and the SOL transport. The integrated SOL-divertor model clarified the effect of the exhaust slot on the pumping efficiency and the cause of enhanced radiation near the X-point multifaceted asymmetric radiation from edge. Success in these consistent analyses using the integrated code indicates that it is an effective means to investigate complex plasmas and to control the integrated performance.« less

  3. Speckle in the diffraction patterns of Hendricks-Teller and icosahedral glass models

    NASA Technical Reports Server (NTRS)

    Garg, Anupam; Levine, Dov

    1988-01-01

    It is shown that the X-ray diffraction patterns from the Hendricks-Teller model for layered systems and the icosahedral glass models for the icosahedral phases show large fluctuations between nearby scattering wave vectors and from sample to sample, that are quite analogous to laser speckle. The statistics of these fluctuations are studied analytically for the first model and via computer simulations for the second. The observability of these effects is discussed briefly.

  4. JT90 Ceramic Outer Air Seal System Refinement Program, Phase 2

    NASA Technical Reports Server (NTRS)

    Shiembob, L. T.

    1982-01-01

    The sprayed ceramic gas turbine outer air seal system was tested in two JT9D engines to substantiate the abradability and durability of the seals. Of particular significance was that one of the tests, a 150 hour 1000 cycle endurance program at nominal JT9D operating conditions, was completed with minimal effect on the seals and received Federal Aviation Administration cognizance with respect to potential field service use by the airlines. The other engine test completed 1825 endurance cycles at severe operating conditions and no burn through or other serious defects in the structural integrity of a seal segment was observed. These test results combined with other Pratt and Whitney Aircraft engine tests substantiate the potential of the ceramic outer air seal system to attain the durability goal of 50000 hour engine operating capability. Both engine tests subjected the seals to intentional blade rubs and demonstrated good abradability with volume wear ratios greater than 100, far exceeding the design goal of 10. The improved volume wear ratio will allow the turbine tip clearance to be reduced, thereby resulting in an estimated thrust specific fuel consumption improvement of 0.3 percent.

  5. Analysis of JT-60SA operational scenarios

    NASA Astrophysics Data System (ADS)

    Garzotti, L.; Barbato, E.; Garcia, J.; Hayashi, N.; Voitsekhovitch, I.; Giruzzi, G.; Maget, P.; Romanelli, M.; Saarelma, S.; Stankiewitz, R.; Yoshida, M.; Zagórski, R.

    2018-02-01

    Reference scenarios for the JT-60SA tokamak have been simulated with one-dimensional transport codes to assess the stationary state of the flat-top phase and provide a profile database for further physics studies (e.g. MHD stability, gyrokinetic analysis) and diagnostics design. The types of scenario considered vary from pulsed standard H-mode to advanced non-inductive steady-state plasmas. In this paper we present the results obtained with the ASTRA, CRONOS, JINTRAC and TOPICS codes equipped with the Bohm/gyro-Bohm, CDBM and GLF23 transport models. The scenarios analysed here are: a standard ELMy H-mode, a hybrid scenario and a non-inductive steady state plasma, with operational parameters from the JT-60SA research plan. Several simulations of the scenarios under consideration have been performed with the above mentioned codes and transport models. The results from the different codes are in broad agreement and the main plasma parameters generally agree well with the zero dimensional estimates reported previously. The sensitivity of the results to different transport models and, in some cases, to the ELM/pedestal model has been investigated.

  6. Orbital symmetry fingerprints for magnetic adatoms in graphene

    NASA Astrophysics Data System (ADS)

    Uchoa, Bruno; Yang, Ling; Tsai, S.-W.; Peres, N. M. R.; Castro Neto, A. H.

    2014-01-01

    In this paper, we describe the formation of local resonances in graphene in the presence of magnetic adatoms containing localized orbitals of arbitrary symmetry, corresponding to any given angular momentum state. We show that quantum interference effects which are naturally inbuilt in the honeycomb lattice in combination with the specific orbital symmetry of the localized state lead to the formation of fingerprints in differential conductance curves. In the presence of Jahn-Teller distortion effects, which lift the orbital degeneracy of the adatoms, the orbital symmetries can lead to distinctive signatures in the local density of states. We show that those effects allow scanning tunneling probes to characterize adatoms and defects in graphene.

  7. Comment on "Histories and Horoscopes: The Ethnographer as Fortune-Teller."

    ERIC Educational Resources Information Center

    Luttrell, Wendy

    1998-01-01

    Explores the analogy of the researcher as fortune teller and the parallels between research histories and horoscopes and discusses the tension between what the subject is and what he or she is imagined to be by others. (SLD)

  8. Perspectives of disproportionation driven superconductivity in strongly correlated 3d compounds.

    PubMed

    Moskvin, A S

    2013-02-27

    Disproportionation in 3d compounds can give rise to an unconventional electron-hole Bose liquid with a very rich phase diagram, from a Bose metal, to a charge ordering insulator and an inhomogeneous Bose-superfluid. Optimal conditions for disproportionation driven high-T(c) superconductivity are shown to be realized only for several Jahn-Teller d(n) configurations that permit the formation of well defined local composite bosons. These are the high-spin d(4), low-spin d(7), and d(9) configurations given the octahedral crystal field, and the d(1), high-spin d(6) configurations given the tetrahedral crystal field. The disproportionation reaction has a peculiar 'anti-Jahn-Teller' character lifting the bare orbital degeneracy. Superconductivity in the d(4) and d(6) systems at variance with d(1), d(7), and d(9) systems implies unavoidable coexistence of the spin-triplet composite bosons and the magnetic lattice. We argue that unconventional high-T(c) superconductivity, observed in quasi-2d cuprates with tetragonally distorted CuO(6) octahedra and iron-based layered pnictides/chalcogenides with tetrahedrally coordinated Fe(2+) ions presents a key argument to support the fact that the disproportionation scenario is at work in these compounds.

  9. On the nature of the phase transition in uranium dioxide

    NASA Astrophysics Data System (ADS)

    Gofryk, K.; Mast, D.; Antonio, D.; Shrestha, K.; Andersson, D.; Stanek, C.; Jaime, M.

    Uranium dioxide (UO2) is by far the most studied actinide material as it is a primary fuel used in light water nuclear reactors. Its thermal and magnetic properties remain, however, a puzzle resulting from strong couplings between magnetism and lattice vibrations. UO2 crystalizes in the face-centered-cubic fluorite structure and is a Mott-Hubbard insulator with well-localized uranium 5 f-electrons. In addition, below 30 K, a long range antiferromagnetic ordering of the electric-quadrupole of the uranium moments is observed, forming complex non-collinear 3-k magnetic structure. This transition is accompanied by Jahn-Teller distortion of oxygen atoms. It is believed that the first order nature of the transition results from the competition between the exchange interaction and the Jahn-Teller distortion. Here we present results of our extensive thermodynamic investigations on well-characterized and oriented single crystals of UO2+x (x = 0, 0.033, 0.04, and 0.11). By focusing on the transition region under applied magnetic field we are able to study the interplay between different competing interactions (structural, magnetic, and electrical), its dynamics, and relationship to the oxygen content. We will discuss implications of these results. Work supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division.

  10. Soil Physical, Chemical, and Thermal Characterization, Teller Road Site, Seward Peninsula, Alaska, 2016

    DOE Data Explorer

    Graham, David; Kholodov, Alexander; Wilson, Cathy; Moon, Ji-Won; Romanovsky, Vladimir; Busey, Bob

    2018-02-05

    This dataset provides the results of physical, chemical, and thermal characterization of soils at the Teller Road Site, Seward Peninsula, Alaska. Soil pits were dug from 7-14 September 2016 at designated Intensive Stations 2 through 9 at the Teller Road MM 27 Site. This dataset includes field observations and descriptions of soil layers or horizons, field measurements of soil volumetric water content, soil temperature, thermal conductivity, and heat capacity. Laboratory measurements of soil properties include gravimetric water content, bulk density, volumetric water content, and total carbon and nitrogen.

  11. Effect of pressure on the tetragonal distortion in TiH2: a first-principles study

    NASA Astrophysics Data System (ADS)

    de Coss, R.; Quijano, R.; Singh, D. J.

    2009-03-01

    The transition metal dihydride TiH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Early electronic band structure calculations have shown that TiH2 in the cubic phase display a nearly flat double degenerated band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. Nevertheless, recently we have show that the instability of fcc-TiH2 is likely to be related with a van Hove singularity. In the present work, we have performed ab-initio calculations of the electronic structure and the tetragonal distortion for TiH2 under pressure (0-30 GPa). We found that the fcc-fct energy barrier and the tetragonal distortion increases with pressure. The evolution of the tetragonal distortion is analyzed in terms of the electronic band structure. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 49985.

  12. Effect of ceramic coating of JT8D combustor liner on maximum liner temperatures and other combustor performance parameters

    NASA Technical Reports Server (NTRS)

    Butze, H. F.; Liebert, C. H.

    1976-01-01

    The effect of ceramic coating of a JT8D combustor liner was investigated at simulated cruise and takeoff conditions with two fuels of widely different aromatic contents. Substantial decreases in maximum liner temperatures and flame radiation values were obtained with the ceramic-coated liner. Small reductions in exhaust gas smoke concentrations were observed with the ceramic-coated liner. Other performance parameters such as combustion efficiency and emissions of unburned hydrocarbons, CO, and NOx were not affected significantly. No deterioration of the ceramic coating was observed after about 6 hours of cyclic operation including several startups and shutdowns.

  13. Development of a cryogenic mixed fluid J-T cooling computer code, 'JTMIX'

    NASA Technical Reports Server (NTRS)

    Jones, Jack A.

    1991-01-01

    An initial study was performed for analyzing and predicting the temperatures and cooling capacities when mixtures of fluids are used in Joule-Thomson coolers and in heat pipes. A computer code, JTMIX, was developed for mixed gas J-T analysis for any fluid combination of neon, nitrogen, various hydrocarbons, argon, oxygen, carbon monoxide, carbon dioxide, and hydrogen sulfide. When used in conjunction with the NIST computer code, DDMIX, it has accurately predicted order-of-magnitude increases in J-T cooling capacities when various hydrocarbons are added to nitrogen, and it predicts nitrogen normal boiling point depressions to as low as 60 K when neon is added.

  14. Finite element-integral simulation of static and flight fan noise radiation from the JT15D turbofan engine

    NASA Technical Reports Server (NTRS)

    Baumeister, K. J.; Horowitz, S. J.

    1982-01-01

    An iterative finite element integral technique is used to predict the sound field radiated from the JT15D turbofan inlet. The sound field is divided into two regions: the sound field within and near the inlet which is computed using the finite element method and the radiation field beyond the inlet which is calculated using an integral solution technique. The velocity potential formulation of the acoustic wave equation was employed in the program. For some single mode JT15D data, the theory and experiment are in good agreement for the far field radiation pattern as well as suppressor attenuation. Also, the computer program is used to simulate flight effects that cannot be performed on a ground static test stand.

  15. Designing shape-memory Heusler alloys from first-principles

    NASA Astrophysics Data System (ADS)

    Siewert, M.; Gruner, M. E.; Dannenberg, A.; Chakrabarti, A.; Herper, H. C.; Wuttig, M.; Barman, S. R.; Singh, S.; Al-Zubi, A.; Hickel, T.; Neugebauer, J.; Gillessen, M.; Dronskowski, R.; Entel, P.

    2011-11-01

    The phase diagrams of magnetic shape-memory Heusler alloys, in particular, ternary Ni-Mn-Z and quarternary (Pt, Ni)-Mn-Z alloys with Z = Ga, Sn, have been addressed by density functional theory and Monte Carlo simulations. Finite temperature free energy calculations show that the phonon contribution stabilizes the high-temperature austenite structure while at low temperatures magnetism and the band Jahn-Teller effect favor the modulated monoclinic 14M or the nonmodulated tetragonal structure. The substitution of Ni by Pt leads to a series of magnetic shape-memory alloys with very similar properties to Ni-Mn-Ga but with a maximal eigenstrain of 14%.

  16. Frequency effects on charge ordering in Y0.5Ca0.5MnO3 by impedance spectroscopy

    NASA Astrophysics Data System (ADS)

    Sarwar, Tuba; Qamar, Afzaal; Nadeem, Muhammad

    2015-02-01

    In this work, structural and electrical properties of Y0.5Ca0.5MnO3 are investigated by employing X-ray diffraction and impedance spectroscopy, respectively. Applied ac electric field showed the charge ordering transition temperature around 265 K and below this temperature the heteromorphic behavior of the sample is discussed in the proximity of TCO. With frequency effects the volume of robust charge orbital ordering (COO) domains diminishes due to different competing phases along with Jahn Teller distortions. Comprehensive melting and collapse of charge orbital ordering occurs below TN(125 K), where a colossal drop in the value of impedance is observed. The change in profile of modulus plane plots determines the spreading of relaxation time of intermingled phases. Hopping mechanism is elaborated in terms of strong electron phonon coupling. Variable range hopping model and Arrhenius model are used to discuss the short and long range hopping between Mn3+ and Mn4+ channels assessing the activation energy Ea.

  17. Spin and orbital disordering by hole doping in P r1 -xC axV O3

    NASA Astrophysics Data System (ADS)

    Reehuis, M.; Ulrich, C.; Abdala, P. M.; Pattison, P.; Khaliullin, G.; Fujioka, J.; Miyasaka, S.; Tokura, Y.; Keimer, B.

    2016-09-01

    High-resolution powder x-ray diffraction and single-crystal neutron diffraction were used to investigate the crystal structure and magnetic ordering of the compound P r1 -xC axV O3 (0 ≤x ≤0.3 ), which undergoes an insulator-to-metal transition for x ˜0.23 . Since the ionic radii of P r3 + and C a2 + are almost identical and structural disorder is minimal, P r1 -xC axV O3 is a good model system for the influence of hole doping on the spin and orbital correlations in transition metal oxides. The end member PrV O3 is a Mott-Hubbard insulator, which exhibits a structural phase transition at TS=180 K from an orthorhombic to a monoclinic structure with space groups Pbnm and P 21/b , respectively. This transition is associated with the onset of orbital ordering and strong Jahn-Teller distortions of the V O6 octahedra. Antiferromagnetic C -type order with vanadium moments oriented in the a b plane is observed below TN=140 K . Upon cooling, the vanadium moments induce a progressive magnetic polarization of the praseodymium sublattice, resulting in a ferrimagnetic structure with coexisting modes (Cx, Fy) and (Fx, Cy). In the insulating range of the P r1 -xC axV O3 phase diagram, Ca doping reduces both the orbital and magnetic transition temperatures so that TS=108 K and TN=95 K for x =0.20 . The Jahn-Teller distortions and ordered vanadium moments also decrease upon doping. In a metallic sample with x =0.30 , Jahn-Teller distortions and long-range orbital ordering are no longer observable, and the average crystal structure remains orthorhombic down to low temperature. However, broadening of some lattice Bragg reflections indicate a significant increase in lattice strain. Antiferromagnetic short-range order with a weak ordered moment of 0.14(3) μB per vanadium atom could still be observed on the vanadium site below T ˜60 K . We discuss these observations in terms of doping-induced spin-orbital polaron formation.

  18. Modelling of the test of the JT-60SA HTS current leads

    NASA Astrophysics Data System (ADS)

    Zappatore, A.; Heller, R.; Savoldi, L.; Zanino, R.

    2017-07-01

    The CURLEAD code, which was developed at the Karlsruhe Institute of Technology (KIT), implements an integrated 1D transient model of a high temperature superconducting (HTS) current lead (CL) including the room termination (RT), the meander-flow type heat exchanger (HX), and the HTS module. CURLEAD was successfully used for the design of the 70 kA ITER demonstrator and of the W7-X and JT-60SA CLs. Recently the code was successfully applied to the prediction and analysis of steady state operation of the ITER correction coils (CC) HTS CL. Here the steady state and pulsed operation of the JT-60SA HTS CLs are analysed, which requires also the modelling of the HX shell and of the vacuum shell, which was not present in the ITER CC. The CURLEAD model extension is presented and the capability of the new version of CURLEAD to reproduce the transient experimental data of the JT-60SA HTS CL is shown. The results obtained provide a better understanding of key parameters of the CL, among which the temperature evolution at the HX-HTS interface, the GHe mass flow rate needed in the HX to achieve the target temperature at that location and the heat load at the cold end.

  19. Zero kinetic energy photoelectron spectroscopy of triphenylene.

    PubMed

    Harthcock, Colin; Zhang, Jie; Kong, Wei

    2014-06-28

    We report vibrational information of both the first electronically excited state and the ground cationic state of jet-cooled triphenylene via the techniques of resonantly enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. The first excited electronic state S1 of the neutral molecule is of A1' symmetry and is therefore electric dipole forbidden in the D3h group. Consequently, there are no observable Franck-Condon allowed totally symmetric a1' vibrational bands in the REMPI spectrum. All observed vibrational transitions are due to Herzberg-Teller vibronic coupling to the E' third electronically excited state S3. The assignment of all vibrational bands as e' symmetry is based on comparisons with calculations using the time dependent density functional theory and spectroscopic simulations. When an electron is eliminated, the molecular frame undergoes Jahn-Teller distortion, lowering the point group to C2v and resulting in two nearly degenerate electronic states of A2 and B1 symmetry. Here we follow a crude treatment by assuming that all e' vibrational modes resolve into b2 and a1 modes in the C2v molecular frame. Some observed ZEKE transitions are tentatively assigned, and the adiabatic ionization threshold is determined to be 63 365 ± 7 cm(-1). The observed ZEKE spectra contain a consistent pattern, with a cluster of transitions centered near the same vibrational level of the cation as that of the intermediate state, roughly consistent with the propensity rule. However, complete assignment of the detailed vibrational structure due to Jahn-Teller coupling requires much more extensive calculations, which will be performed in the future.

  20. Spontaneous symmetry breaking by double lithium adsorption in polyacenes

    NASA Astrophysics Data System (ADS)

    Ortiz, Yenni. P.; Seligman, Thomas H.

    2010-12-01

    We show that adsorption of one lithium atom to polyacenes, i.e. chains of linearly fused benzene rings, will cause such chains to be slightly deformed. If we adsorb a second identical atom on the opposite side of the same ring, this deformation is dramatically enhanced despite the fact that a symmetric configuration seems possible. We argue, that this may be due to an instability of the Jahn-Teller type possibly indeed to a Peierls instability.

  1. Spontaneous symmetry breaking by double lithium adsorption in polyacenes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ortiz, Yenni. P.; Seligman, Thomas H.; Centro Internacional de Ciencias, Cuernavaca, Morelos

    2010-12-23

    We show that adsorption of one lithium atom to polyacenes, i.e. chains of linearly fused benzene rings, will cause such chains to be slightly deformed. If we adsorb a second identical atom on the opposite side of the same ring, this deformation is dramatically enhanced despite the fact that a symmetric configuration seems possible. We argue, that this may be due to an instability of the Jahn-Teller type possibly indeed to a Peierls instability.

  2. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tsukerblat, Boris, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es; Palii, Andrew, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es; Clemente-Juan, Juan Modesto

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(II) + 2Ru(III)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into accountmore » the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction

  3. Design Status of the Cryogenic System and Operation Modes Analysys of the JT-60SA Tokamak

    NASA Astrophysics Data System (ADS)

    Roussel, P.; Hoa, C.; Lamaison, V.; Michel, F.; Reynaud, P.; Wanner, M.

    2010-04-01

    The JT-60SA project is part of the Broader Approach Programme signed between Japan and Europe. This superconducting upgrade of the existing JT-60U tokamak in Naka, Japan shall start operation in 2016 and shall support ITER exploitation and research towards DEMO fusion reactor. JT-60SA is currently in the basic design phase. The cryogenic system of JT-60SA shall provide supercritical helium to cool the superconducting magnets and their structures at 4.4 K, and the divertor cryopumps at a temperature of 3.7 K. In addition it shall provide refrigeration for the thermal shields at 80 K and deliver helium at 50 K for the current leads. The equivalent refrigeration capacity at 4.5 K will be about 10 kW. The refrigeration process has to be optimised for different operation modes. During the day, in plasma operation state, the refrigerator will cope with the pulsed heat loads which may increase up to 100% of the average power, representing a big challenge compared to other tokamaks. Fast discharge quenches of the magnets, the impact from baking of the vacuum vessel, cool down and warm up modes are presented from the cryogenic system point of view and their impact on the cryogenic design is described.

  4. Optical evidence of quantum rotor orbital excitations in orthorhombic manganites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kovaleva, N. N., E-mail: nkovaleva@sci.lebedev.ru; Kugel, K. I.; Potůček, Z.

    2016-05-15

    In magnetic compounds with Jahn–Teller (JT) ions (such as Mn{sup 3+} or Cu{sup 2+}), the ordering of the electron or hole orbitals is associated with cooperative lattice distortions. There the role of JT effect, although widely recognized, is still elusive in the ground state properties. Here we discovered that, in these materials, there exist excitations whose energy spectrum is described in terms of the total angular momentum eigenstates and is quantized as in quantum rotors found in JT centers. We observed features originating from these excitations in the optical spectra of a model compound LaMnO{sub 3} using ellipsometry technique. Theymore » appear clearly as narrow sidebands accompanying the electron transition between the JT split orbitals at neighboring Mn{sup 3+} ions, displaying anomalous temperature behavior around the Néel temperature T{sub N} ≈ 140 K. We present these results together with new experimental data on photoluminescence found in LaMnO{sub 3}, which lend additional support to the ellipsometry implying the electronic-vibrational origin of the quantum rotor orbital excitations. We note that the discovered orbital excitations of quantum rotors may play an important role in many unusual properties observed in these materials upon doping, such as high-temperature superconductivity and colossal magnetoresistance.« less

  5. Flight effects on noise generated by the JT8D-17 engine in a quiet nacelle and a conventional nacelle as measured in the NASA-Ames 40- by 80-foot wind tunnel

    NASA Technical Reports Server (NTRS)

    Strout, F. G.

    1976-01-01

    A JT8D-17 turbofan engine was tested in the NASA-Ames 40- by 80-foot wind tunnel to determine flight effects on jet and fan noise. Baseline, quiet nacelle with 20-lobe ejector/suppressor, and internal mixer configurations were tested over a range of engine power settings and tunnel velocities. Flight effects derived from the 40- by 80-foot wind tunnel test are compared with 727/JT8D flight test data and with model data obtained in a smaller wind tunnel. Procedures are defined for measuring noise data in a wind tunnel relatively near the sources and analyzing the results to obtain far-field flight effects. Wind tunnel and 727 flight test noise results compare favorably for both the baseline and quiet nacelle configurations. Two reports are provided, including a comprehensive version with extensive test results and analysis and the subject summary version that emphasizes data analysis and program finding.

  6. JT9D performance deterioration results from a simulated aerodynamic load test

    NASA Technical Reports Server (NTRS)

    Stakolich, E. G.; Stromberg, W. J.

    1981-01-01

    The results of testing to identify the effects of simulated aerodynamic flight loads on JT9D engine performance are presented. The test results were also used to refine previous analytical studies on the impact of aerodynamic flight loads on performance losses. To accomplish these objectives, a JT9D-7AH engine was assembled with average production clearances and new seals as well as extensive instrumentation to monitor engine performance, case temperatures, and blade tip clearance changes. A special loading device was designed and constructed to permit application of known moments and shear forces to the engine by the use of cables placed around the flight inlet. The test was conducted in the Pratt & Whitney Aircraft X-Ray Test Facility to permit the use of X-ray techniques in conjunction with laser blade tip proximity probes to monitor important engine clearance changes. Upon completion of the test program, the test engine was disassembled, and the condition of gas path parts and final clearances were documented. The test results indicate that the engine lost 1.1 percent in thrust specific fuel consumption (TSFC), as measured under sea level static conditions, due to increased operating clearances caused by simulated flight loads. This compares with 0.9 percent predicted by the analytical model and previous study efforts.

  7. A 727 airplane center duct inlet low speed performance confirmation model test for refanned JT8D engines, phase 2

    NASA Technical Reports Server (NTRS)

    Kaldschmidt, G.; Syltebo, B. E.; Ting, C. T.

    1973-01-01

    The results from testing of a 0.3 scale model center duct inlet (S duct) for the Pratt and Whitney Aircraft JT8D-100 engines are presented. The objective of this test was to demonstrate that the required airflow of the JT8D-100 engine (480 lb/sec as compared to 334 lb/sec for JT8D-15) can be achieved with minimum modifications to the existing 727 airplane structure at acceptable levels of total pressure recovery and distortion. Steady-state pressure recovery, steady-state pressure distortion, and dynamic pressure measurements were taken at the engine face station. Surface static pressure measurements were taken along the duct. Test results indicated that the required airflow was achieved with acceptable pressure recovery (comparable to the current 727-200 S duct). Inlet inflow angle variation within the 727 airplane operating regime (minus 5 to 5 degrees) had no effect on the inlet performance. Pressure distortion at static and forward speed at takeoff airflow conditions are within P and WA limits for the Phase II duct when equipped with vortex generators. Static crosswind operation between 10 knots and 25 knots appears feasible at full takeoff power.

  8. Teller Training Module: Off-Line Banking System. High-Technology Training Module.

    ERIC Educational Resources Information Center

    Lund, Candyce J.

    This teller training module on offline banking systems is intended to be part of a postsecondary financial applications course. The module contains the following sections: module objective; specific objective; content--electronic audit machine key functions, practice packet--sample bank transactions and practicing procedures, and…

  9. Bis(6-meth-oxy-2-{[tris-(hydroxy-meth-yl)-meth-yl]-imino-meth-yl}phenolato)-copper(II) dihydrate.

    PubMed

    Zhang, Xiutang; Wei, Peihai; Dou, Jianmin; Li, Bin; Hu, Bo

    2009-01-08

    In the title compound, [Cu(C(12)H(16)NO(5))(2)]·2H(2)O, the Cu(II) ion adopts a trans-CuN(2)O(4) octa-hedral geometry arising from two N,O,O'-tridentate 6-meth-oxy-2-{[tris-(hydroxy-meth-yl)meth-yl]-imino-meth-yl}phenolate ligands. The Jahn-Teller distortion of the copper centre is unusally small. In the crystal structure, O-H⋯O hydrogen bonds, some of which are bifurcated, link the component species.

  10. Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

    The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

  11. Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

    DOE PAGES

    Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

    2017-12-01

    The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

  12. Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches

    NASA Astrophysics Data System (ADS)

    Kaltak, Merzuk; Fernández-Serra, Marivi; Hybertsen, Mark S.

    2017-12-01

    The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3 d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3 + centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Finally, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.

  13. Exotic s-wave superconductivity in alkali-doped fullerides.

    PubMed

    Nomura, Yusuke; Sakai, Shiro; Capone, Massimo; Arita, Ryotaro

    2016-04-20

    Alkali-doped fullerides (A3C60 with A = K, Rb, Cs) show a surprising phase diagram, in which a high transition-temperature (Tc) s-wave superconducting state emerges next to a Mott insulating phase as a function of the lattice spacing. This is in contrast with the common belief that Mott physics and phonon-driven s-wave superconductivity are incompatible, raising a fundamental question on the mechanism of the high-Tc superconductivity. This article reviews recent ab initio calculations, which have succeeded in reproducing comprehensively the experimental phase diagram with high accuracy and elucidated an unusual cooperation between the electron-phonon coupling and the electron-electron interactions leading to Mott localization to realize an unconventional s-wave superconductivity in the alkali-doped fullerides. A driving force behind the exotic physics is unusual intramolecular interactions, characterized by the coexistence of a strongly repulsive Coulomb interaction and a small effectively negative exchange interaction. This is realized by a subtle energy balance between the coupling with the Jahn-Teller phonons and Hund's coupling within the C60 molecule. The unusual form of the interaction leads to a formation of pairs of up- and down-spin electrons on the molecules, which enables the s-wave pairing. The emergent superconductivity crucially relies on the presence of the Jahn-Teller phonons, but surprisingly benefits from the strong correlations because the correlations suppress the kinetic energy of the electrons and help the formation of the electron pairs, in agreement with previous model calculations. This confirms that the alkali-doped fullerides are a new type of unconventional superconductors, where the unusual synergy between the phonons and Coulomb interactions drives the high-Tc superconductivity.

  14. Electron-spin-resonance studies of 12CH3F + , 13CH3F + , and 12CH2DF + in neon matrices at 4 K: Comparison with theoretical calculations

    NASA Astrophysics Data System (ADS)

    Knight, Lon B., Jr.; Gregory, Brian W.; Hill, Devon W.; Arrington, C. A.; Momose, Takamasa; Shida, Tadamasa

    1991-01-01

    Various isotopic forms of the methyl fluoride cation 12CH3F+, 13CH3F+, and 12CH2DF+ have been generated by photoionization at 16.8 eV and separately by electron bombardment at 50 eV. The first electron-spin-resonance (ESR) results are reported for this radical cation which was isolated in neon matrices at 4 K. The measured A tensors or nuclear hyperfine parameters were compared with the results obtained from various computational approaches. Surprising observations were the large amounts of spin density on the methyl group, especially the hydrogen atoms, and the extreme differences in the deuterated spectra compared to the nondeuterated case. The presence of a single D atom apparently acts to prevent dynamic Jahn-Teller averaging which makes the methyl hydrogens equivalent on the ESR time scale. Such a dramatic Jahn-Teller effect has been previously observed for the similar methane cations CH+4 and CH2D+2. The magnetic parameters for CH2DF+ in neon at 4 K are gX=2.0032(5), gY=2.0106(8), and gZ=2.0120(5); for H: AX = 483(1), AY=476(1), and AZ=483(1) MHz; for D: ‖AX‖=5.0(3), ‖AY‖<3, and ‖AZ‖=7.1(3) MHz; for 19F : AX=965(1), AY=-130(2), and AZ=-166(1) MHz. For CH3F+, the g tensor and 19F A tensor were similar to those above but the H atoms were equivalent with values of AX=317(1), AY=323(2), and AZ=312 MHz.

  15. Advanced tokamak research with integrated modeling in JT-60 Upgrade

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hayashi, N.

    2010-05-15

    Researches on advanced tokamak (AT) have progressed with integrated modeling in JT-60 Upgrade [N. Oyama et al., Nucl. Fusion 49, 104007 (2009)]. Based on JT-60U experimental analyses and first principle simulations, new models were developed and integrated into core, rotation, edge/pedestal, and scrape-off-layer (SOL)/divertor codes. The integrated models clarified complex and autonomous features in AT. An integrated core model was implemented to take account of an anomalous radial transport of alpha particles caused by Alfven eigenmodes. It showed the reduction in the fusion gain by the anomalous radial transport and further escape of alpha particles. Integrated rotation model showed mechanismsmore » of rotation driven by the magnetic-field-ripple loss of fast ions and the charge separation due to fast-ion drift. An inward pinch model of high-Z impurity due to the atomic process was developed and indicated that the pinch velocity increases with the toroidal rotation. Integrated edge/pedestal model clarified causes of collisionality dependence of energy loss due to the edge localized mode and the enhancement of energy loss by steepening a core pressure gradient just inside the pedestal top. An ideal magnetohydrodynamics stability code was developed to take account of toroidal rotation and clarified a destabilizing effect of rotation on the pedestal. Integrated SOL/divertor model clarified a mechanism of X-point multifaceted asymmetric radiation from edge. A model of the SOL flow driven by core particle orbits which partially enter the SOL was developed by introducing the ion-orbit-induced flow to fluid equations.« less

  16. Distorted allotropes of bi-benzene: vibronic interactions and electronic excitations

    NASA Astrophysics Data System (ADS)

    Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V.

    2017-05-01

    Bi-benzene - chemically bound two benzene molecules in stuck position is studied both analytically and numerically. There are several allotropes of bi-benzene having different geometry. The reason of the existence of sundry distorted structures is the pseudo-Jahn-Teller effect. The parameters of vibronic couplings causing distortions are found. For the calculation of these parameters both, the vibronic coupling of carbon atoms in different C6 rings and the vibronic coupling in the rings are considered. The contribution of the distortion of C6-planes to the latter coupling is also found. The energies of all the electronic states of π-electrons in all bi-benzene allotropes are determined by using the calculated vibronic interaction parameters.

  17. Large-scale phase separation with nano-twin domains in manganite spinel (Co,Fe,Mn){sub 3}O{sub 4}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Horibe, Y., E-mail: horibe@post.matsc.kyutech.ac.jp; Takeyama, S.; Mori, S.

    The effect of Mn concentration on the formation of nano-domain structures in the spinel oxide (Co,Fe,Mn){sub 3}O{sub 4} was investigated by electron diffraction, bright-, and dark-field imaging technique with transmission electron microscopy. Large scale phase separation with nano-twin domains was observed in Co{sub 0.6}Fe{sub 1.0}Mn{sub 1.4}O{sub 4}, in contrast to the highly aligned checkerboard nano-domains in Co{sub 0.6}Fe{sub 0.9}Mn{sub 1.5}O{sub 4}. Diffusion of the Mn{sup 3+} ions with the Jahn-Teller distortions is suggested to play an important role in the formation of checkerboard nano-domain structure.

  18. Nanoscale strain mapping in battery nanostructures

    NASA Astrophysics Data System (ADS)

    Ulvestad, A.; Cho, H. M.; Harder, R.; Kim, J. W.; Dietze, S. H.; Fohtung, E.; Meng, Y. S.; Shpyrko, O. G.

    2014-02-01

    Coherent x-ray diffraction imaging is used to map the local three dimensional strain inhomogeneity and electron density distribution of two individual LiNi0.5Mn1.5O4-δ cathode nanoparticles in both ex-situ and in-situ environments. Our reconstructed images revealed a maximum strain of 0.4%. We observed different variations in strain inhomogeneity due to multiple competing effects. The compressive/tensile component of the strain is connected to the local lithium content and, on the surface, interpreted in terms of a local Jahn-Teller distortion of Mn3+. Finally, the measured strain distributions are discussed in terms of their impact on competing theoretical models of the lithiation process.

  19. Theoretical studies of the local structures and spin Hamiltonian parameters for Cu2+ in alkaline earth alumino borate glasses

    NASA Astrophysics Data System (ADS)

    Guo, Jia-Xing; Wu, Shao-Yi; Kuang, Min-Quan; Peng, Li; Wu, Li-Na

    2018-01-01

    The local structures and spin Hamiltonian parameters are theoretically studied for Cu2+ in alkaline earth alumino borate (XAB, X = Mg, Ca and Sr) glasses by using the perturbation calculations for tetragonally elongated octahedral 3d9 groups. The [CuO6]10- groups are subject to the large relative tetragonal elongation ratios of 15.4%, 13.4% and 13.0% for MgAB, CaAB and SrAB glasses, respectively, arising from the Jahn-Teller effect. The decreasing cubic field parameter Dq, orbital reduction factor k and relative elongation ratio with the increase of the radius of alkaline earth ion X from Mg to Ca or Sr are analyzed for the studied systems in a uniform way.

  20. The new technological solution for the JT-60SA quench protection circuits

    NASA Astrophysics Data System (ADS)

    Gaio, E.; Maistrello, A.; Novello, L.; Matsukawa, M.; Perna, M.; Ferro, A.; Yamauchi, K.; Piovan, R.

    2018-07-01

    An advanced technology has been developed and employed for the main circuit breakers (CB) of the quench protection circuits (QPC) of the superconducting coils of JT-60SA: it consists in a Hybrid mechanical-static CB (HCB) composed of a mechanical Bypass switch (BPS) for conducting the continuous current, in parallel to a static circuit breaker (SCB) based on integrated gate commutated thyristor (IGCT) for current interruption. It was the result of a R&D program carried out since 2006 to identify innovative solutions for the interruption of high dc current, able to improve the maintainability and availability of the CB. The HCB developed for the JT-60SA QPC is the first realization of a dc circuit breaker based on this design approach for interrupting current of some tens of kA with reapplied voltage of some kV. It also represents the first application of hybrid technology with IGCT for protection of superconducting magnets in fusion experiments. The paper aims at giving a comprehensive overview of the main R&D activities devoted to the development of this new technological approach; then, the key aspects of the design, manufacturing and testing of the QPCs for JT-60SA, successfully completed in Naka Site in summer 2015 are presented. Finally, the significance of this research is discussed and the possible future developments, in particular in view of DEMO fusion reactor, are outlined.

  1. 76 FR 41144 - Airworthiness Directives; Pratt & Whitney Corp. (PW) JT9D-7R4H1 Turbofan Engines

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-13

    ...-7R4H1 turbofan engines. This proposed AD would require removing certain high-pressure compressor (HPC...) Applicability Pratt & Whitney Corp (PW) JT9D-7R4H1 turbofan engines with a high-pressure compressor (HPC) shaft... the rear shaft. These engines have the highest-thrust rating of the JT9D models, and were operating in...

  2. JT8D-15/17 High Pressure Turbine Root Discharged Blade Performance Improvement. [engine design

    NASA Technical Reports Server (NTRS)

    Janus, A. S.

    1981-01-01

    The JT8D high pressure turbine blade and seal were modified, using a more efficient blade cooling system, improved airfoil aerodynamics, more effective control of secondary flows, and improved blade tip sealing. Engine testing was conducted to determine the effect of these improvements on performance. The modified turbine package demonstrated significant thrust specific fuel consumption and exhaust gas temperature improvements in sea level and altitude engine tests. Inspection of the improved blade and seal hardware after testing revealed no unusual wear or degradation.

  3. Theoretical study of orbital ordering induced structural phase transition in iron pnictides

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

    2016-05-06

    We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

  4. Physics and operation oriented activities in preparation of the JT-60SA tokamak exploitation

    NASA Astrophysics Data System (ADS)

    Giruzzi, G.; Yoshida, M.; Artaud, J. F.; Asztalos, Ö.; Barbato, E.; Bettini, P.; Bierwage, A.; Boboc, A.; Bolzonella, T.; Clement-Lorenzo, S.; Coda, S.; Cruz, N.; Day, Chr.; De Tommasi, G.; Dibon, M.; Douai, D.; Dunai, D.; Enoeda, M.; Farina, D.; Figini, L.; Fukumoto, M.; Galazka, K.; Galdon, J.; Garcia, J.; Garcia-Muñoz, M.; Garzotti, L.; Gil, C.; Gleason-Gonzalez, C.; Goodman, T.; Granucci, G.; Hayashi, N.; Hoshino, K.; Ide, S.; Imazawa, R.; Innocente, P.; Isayama, A.; Itami, K.; Joffrin, E.; Kamada, Y.; Kamiya, K.; Kawano, Y.; Kawashima, H.; Kobayashi, T.; Kojima, A.; Kubo, H.; Lang, P.; Lauber, Ph.; de la Luna, E.; Maget, P.; Marchiori, G.; Mastrostefano, S.; Matsunaga, G.; Mattei, M.; McDonald, D. C.; Mele, A.; Miyata, Y.; Moriyama, S.; Moro, A.; Nakano, T.; Neu, R.; Nowak, S.; Orsitto, F. P.; Pautasso, G.; Pégourié, B.; Pigatto, L.; Pironti, A.; Platania, P.; Pokol, G. I.; Ricci, D.; Romanelli, M.; Saarelma, S.; Sakurai, S.; Sartori, F.; Sasao, H.; Scannapiego, M.; Shimizu, K.; Shinohara, K.; Shiraishi, J.; Soare, S.; Sozzi, C.; Stępniewski, W.; Suzuki, T.; Suzuki, Y.; Szepesi, T.; Takechi, M.; Tanaka, K.; Terranova, D.; Toma, M.; Urano, H.; Vega, J.; Villone, F.; Vitale, V.; Wakatsuki, T.; Wischmeier, M.; Zagórski, R.

    2017-08-01

    The JT-60SA tokamak, being built under the Broader Approach agreement jointly by Europe and Japan, is due to start operation in 2020 and is expected to give substantial contributions to both ITER and DEMO scenario optimisation. A broad set of preparation activities for an efficient start of the experiments on JT-60SA is being carried out, involving elaboration of the Research Plan, advanced modelling in various domains, feasibility and conception studies of diagnostics and other sub-systems in connection with the priorities of the scientific programme, development and validation of operation tools. The logic and coherence of this approach, as well as the most significant results of the main activities undertaken are presented and summarised.

  5. Controlling the orbital sequence in individual Cu-phthalocyanine molecules.

    PubMed

    Uhlmann, C; Swart, I; Repp, J

    2013-02-13

    We report on the controlled change of the energetic ordering of molecular orbitals. Negatively charged copper(II)phthalocyanine on NaCl/Cu(100) undergoes a Jahn-Teller distortion that lifts the degeneracy of two frontier orbitals. The energetic order of the levels can be controlled by Au and Ag atoms in the vicinity of the molecule. As only one of the states is occupied, the control of the energetic order is accompanied by bistable changes of the charge distribution inside the molecule, rendering it a bistable switch.

  6. GeneStoryTeller: a mobile app for quick and comprehensive information retrieval of human genes

    PubMed Central

    Eleftheriou, Stergiani V.; Bourdakou, Marilena M.; Athanasiadis, Emmanouil I.; Spyrou, George M.

    2015-01-01

    In the last few years, mobile devices such as smartphones and tablets have become an integral part of everyday life, due to their software/hardware rapid development, as well as the increased portability they offer. Nevertheless, up to now, only few Apps have been developed in the field of bioinformatics, capable to perform fast and robust access to services. We have developed the GeneStoryTeller, a mobile application for Android platforms, where users are able to instantly retrieve information regarding any recorded human gene, derived from eight publicly available databases, as a summary story. Complementary information regarding gene–drugs interactions, functional annotation and disease associations for each selected gene is also provided in the gene story. The most challenging part during the development of the GeneStoryTeller was to keep balance between storing data locally within the app and obtaining the updated content dynamically via a network connection. This was accomplished with the implementation of an administrative site where data are curated and synchronized with the application requiring a minimum human intervention. Database URL: http://bioserver-3.bioacademy.gr/Bioserver/GeneStoryTeller/. PMID:26055097

  7. Influence of the Renner-Teller Coupling in CO+H Collision Dynamics

    NASA Astrophysics Data System (ADS)

    Ndengue, Steve Alexandre; Dawes, Richard

    2017-06-01

    Carbon monoxide is after molecular hydrogen the second most abundant molecule in the universe and an important molecule for processes occurring in the atmosphere, hydrocarbon combustion and the interstellar medium. The rate coefficients of CO in collision with dominant species like H, H_2, He, etc are necessary to understand the CO emission spectrum or to model combustion chemistry processes. The inelastic scattering of CO with H has been intensively studied theoretically in the past decades,^1 mostly using the so-called WKS PES^6 developed by Werner et al. or recently a modified version by Song et al.^2 Though the spectroscopic agreement of the WKS surface with experiment is quite good, so far the studies of scattering dynamics have neglected coupling to an electronic excited state. We present new results on a set of HCO surfaces of the ground and the excited Renner-Teller coupled electronic states^3 with the principal objective of studying the influence of the Renner-Teller coupling on the inelastic scattering of CO+H. Our calculations done using the MCTDH^4 algorithm in the 0-2 eV energy range allow evaluation of the contribution of the Renner-Teller coupling on the rovibrationally inelastic scattering and discuss the relevance and reliability of the calculations. References:} 1. N. Balakrishnan, M. Yan and A. Dalgarno, Astrophys. J. 568, 443 (2002); B.C. Shepler et al, Astron. & Astroph. 475, L15 (2007); L. Song et al, J. Chem. Phys. 142, 204303 (2015); K.M. Walker et al, Astroph. J. 811, 27 (2015). 2. L. Song et al, Astrophys. J. 813, 96 (2015). 3. H.-M. Keller et al, J. Chem. Phys. 105, 4983 (1996). 4. S. Ndengue, R. Dawes and H. Guo, J. Chem. Phys. 144, 244301 (2016). 5. M.H. Beck et al., Phys. Rep. 324, 1 (2000).

  8. Development of Fast Measurement System of Neutron Emission Profile Using a Digital Signal Processing Technique in JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ishikawa, M.; Shinohara, K.; Itoga, T.

    2008-03-12

    Neutron emission profiles are routinely measured in JT-60U Tokamak. Stinbene neuron detectors (SNDs), which combine a Stilbene organic crystal scintillation detector (Stilbene detector) with an analog neutron-gamma pulse shape discrimination (PSD) circuit, have been used to measure neutron flux efficiently. Although the SND has many advantages as a neutron detector, the maximum count rate is limited up to {approx}1x 10{sup 5} counts/s due to the dead time of the analog PSD circuit. To overcome this issue, a digital signal processing (DSP) system using a Flash-ADC has been developed. In this system, anode signals from the photomultiplier of the Stilbene detectormore » are fed to the Flash ADC and digitized. Then, the PSD between neutrons and gamma-rays are performed using software. The photomultiplier tube is also modified to suppress and correct gain fluctuation of the photomultiplier. The DSP system has been installed in the center channel of the vertical neutron collimator system in JT-60U and applied to measurements of neutron flux in JT-60U experiments. Neutron flux are successfully measured with count rate up to {approx}1x 10{sup 6} counts/s without the effect of pile up of detected pulses. The performance of the DSP system as a neutron detector is demonstrated.« less

  9. Development of a J-T Micro Compressor

    NASA Astrophysics Data System (ADS)

    Champagne, P.; Olson, J. R.; Nast, T.; Roth, E.; Collaco, A.; Kaldas, G.; Saito, E.; Loung, V.

    2015-12-01

    Lockheed Martin has developed and tested a space-quality compressor capable of delivering closed-loop gas flow with a high pressure ratio, suitable for driving a Joule- Thomson cold head. The compressor is based on a traditional “Oxford style” dual-opposed piston compressor with linear drive motors and flexure-bearing clearance-seal technology for high reliability and long life. This J-T compressor retains the approximate size, weight, and cost of the ultra-compact, 200 gram Lockheed Martin Pulse Tube Micro Compressor, despite the addition of a flow-rectifying system to convert the AC pressure wave into a steady flow.

  10. A measurement of forward-flight effects on the noise from a JT15D-1 turbofan engine in the NASA-Ames 40- by 80-Foot Wind Tunnel

    NASA Technical Reports Server (NTRS)

    Ahtye, W. F.

    1980-01-01

    A Pratt and Whitney JT15D-1 turbofan engine was tested in two facilities at Ames Research Center: the outdoor Static Test Facility and the 40- by 80-Foot Wind Tunnel. The primary purposes of the test were to determine the effects of forward velocity on the turbofan spectra in the forward quadrant for the cruise inlet and to compare these wind-tunnel spectra with outdoor spectra to determine the possibility of simulating forward-velocity effects from purely outdoor measurements. The wind-tunnel data show a reduction in the blade-passage frequency tones of the order of 10 dB with increasing forward velocity at subsonic fan-tip speeds. No forward-velocity variation was observed at supersonic tip speeds. Comparison of in-duct spectra for the cruise inlet at forward velocity, with spectra from outdoor tests with a distortion-control inlet shows excellent agreement for the in-duct data when allowance is made for different in-duct volumes. This is also reflected in good agreement for the far-field spectra at small forward angles. The comparisons of wind-tunnel and outdoor data also indicate that at least for the JT15D-1, it may be possible to approximate the shape of the far-field spectra at large directivity angles from an outdoor measurement with the cruise inlet, providing an effective inflow control device is used.

  11. The 727/JT8D refan side nacelle airloads

    NASA Technical Reports Server (NTRS)

    Bailey, R. W.; Vadset, H. J.

    1974-01-01

    Airloads on the 727/JT8D refan side engine nacelle are presented. These consist of surface static pressure distributions from two low speed wind tunnel tests. External nacelle surface pressures are from testing of a flow-through, body mounted nacelle model, and internal inlet surface pressures are from performance testing of a forced air inlet model. The method for obtaining critical airloads on nacelle components and a representative example are discussed.

  12. Estimation of performance of a J-T refrigerators operating with nitrogen-hydrocarbon mixtures and a coiled tubes-in-tube heat exchanger

    NASA Astrophysics Data System (ADS)

    Satya Meher, R.; Venkatarathnam, G.

    2018-06-01

    The exergy efficiency of Joule-Thomson (J-T) refrigerators operating with mixtures (MRC systems) strongly depends on the choice of refrigerant mixture and the performance of the heat exchanger used. Helically coiled, multiple tubes-in-tube heat exchangers with an effectiveness of over 96% are widely used in these types of systems. All the current studies focus only on the different heat transfer correlations and the uncertainty in predicting performance of the heat exchanger alone. The main focus of this work is to estimate the uncertainty in cooling capacity when the homogenous model is used by comparing the theoretical and experimental studies. The comparisons have been extended to some two-phase models present in the literature as well. Experiments have been carried out on a J-T refrigerator at a fixed heat load of 10 W with different nitrogen-hydrocarbon mixtures in the evaporator temperature range of 100-120 K. Different heat transfer models have been used to predict the temperature profiles as well as the cooling capacity of the refrigerator. The results show that the homogenous two-phase flow model is probably the most suitable model for rating the cooling capacity of a J-T refrigerator operating with nitrogen-hydrocarbon mixtures.

  13. Theoretical formulation of optical conductivity of La0.7Ca0.3MnO3 exhibiting paramagnetic insulator - ferromagnetic metal transition

    NASA Astrophysics Data System (ADS)

    Satiawati, L.; Majidi, M. A.

    2017-07-01

    A theory of high-energy optical conductivity of La0.7Ca0.3MnO3 has been proposed previously. The proposed theory works to explain the temperature-dependence of the optical conductivity for the photon energy region above ˜0.5 eV for up to ˜22 eV, but fails to capture the correct physics close to the dc limit in which metal-insulator transition occurs. The missing physics at the low energy has been acknowledged as mainly due to not incorporating phonon degree of freedom and electron-phonon interactions. In this study, we aim to complete the above theory by proposing a more complete Hamiltonian incorporating additional terms such as crystal field, two modes of Jahn-Teller vibrations, and coupling between electrons and the two Jahn-Teller vibrational modes. We solve the model by means of dynamical mean-field theory. At this stage, we aim to derive the analytical formulae involved in the calculation, and formulate the algorithmic implementation for the self-consistent calculation process. Our final goal is to compute the density of states and the optical conductivity for the complete photon energy range from 0 to 22 eV at various temperatures, and compare them with the experimental data. We expect that the improved model preserves the correct temperature-dependent physics at high photon energies, as already captured by the previous model, while it would also reveal ferromagnetic metal - paramagnetic insulator transition at the dc limit.

  14. Spontaneous symmetry breaking and strong deformations in metal adsorbed graphene sheets

    NASA Astrophysics Data System (ADS)

    Jalbout, A. F.; Ortiz, Y. P.; Seligman, T. H.

    2013-03-01

    We study the adsorption of Li to graphene flakes simulated as aromatic molecules. Surprisingly the out of plane deformation is much stronger for the double adsorption from both sides to the same ring than for a single adsorption, although a symmetric solution seems possible. We thus have an interesting case of spontaneous symmetry breaking. While we cannot rule out a Jahn Teller deformation with certainty, this explanation seems unlikely and other options are discussed. We find a similar behavior for boron-nitrogen sheets, and also for other light alkalines as adsorbants.

  15. A tight binding model study of tunneling conductance spectra of spin and orbitally ordered CMR manganites

    NASA Astrophysics Data System (ADS)

    Panda, Saswati; Sahoo, D. D.; Rout, G. C.

    2018-04-01

    We report here a tight binding model for colossal magnetoresistive (CMR) manganites to study the pseudo gap (PG) behavior near Fermi level. In the Kubo-Ohata type DE model, we consider first and second nearest neighbor interactions for transverse spin fluctuations in core band and hopping integrals in conduction band, in the presence of static band Jahn-Teller distortion. The model Hamiltonian is solved using Zubarev's Green's function technique. The electron density of states (DOS) is found out from the Green's functions. We observe clear PG near Fermi level in the electron DOS.

  16. A binuclear Mn(III) complex of a scorpiand-like ligand displaying a single unsupported Mn(III)-O-Mn(III) bridge.

    PubMed

    Blasco, Salvador; Cano, Joan; Clares, M Paz; García-Granda, Santiago; Doménech, Antonio; Jiménez, Hermas R; Verdejo, Begoña; Lloret, Francesc; García-España, Enrique

    2012-11-05

    The crystal structure of a binuclear Mn(III) complex of a scorpiand-like ligand (L) displays an unsupported single oxo bridging ligand with a Mn(III)-O-Mn(III) angle of 174.7°. Magnetic susceptibility measurements indicate strong antiferromagnetic coupling between the two metal centers. DFT calculations have been carried out to understand the magnetic behavior and to analyze the nature of the observed Jahn-Teller distortion. Paramagnetic (1)H NMR has been applied to rationalize the formation and magnetic features of the complexes formed in solution.

  17. Origin of Spinel Nanocheckerboards via First Principles

    NASA Astrophysics Data System (ADS)

    Kornbluth, Mordechai; Marianetti, Chris A.

    2015-06-01

    Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels but have not yet been explained with first principles. Using density-functional theory, we explain the phase diagram of the ZnMnxGa2 -xO4 system and the origin of nanocheckerboards. We predict total phase separation at zero temperature and then show the combination of kinetics, thermodynamics, and Jahn-Teller physics that generates the system's observed behavior. We find that the {011 } surfaces are strongly preferred energetically, which mandates checkerboard ordering by purely geometrical considerations.

  18. Investigation of Gamow Teller transition properties in 56-64Ni isotopes using QRPA methods

    NASA Astrophysics Data System (ADS)

    Cakmak, Sadiye; Nabi, Jameel-Un; Babacan, Tahsin

    2018-02-01

    Weak rates in nickel isotopes play an integral role in the dynamics of supernovae. Electron capture and β-decay of nickel isotopes, dictated by Gamow-Teller transitions, significantly alter the lepton fraction of the stellar matter. In this paper we calculate Gamow-Teller (GT) transitions for isotopes of nickel, Ni6456-, using QRPA methods. The GT strength distributions were calculated using four different QRPA models. Our results are also compared with previous theoretical calculations and measured strength distributions wherever available. Our investigation concluded that amongst all RPA models, the pn-QRPA(C) model best described the measured GT distributions (including total GT strength and centroid placement). It is hoped that the current investigation of GT properties would prove handy and may lead to a better understanding of the presupernova evolution of massive stars.

  19. Formal verification of automated teller machine systems using SPIN

    NASA Astrophysics Data System (ADS)

    Iqbal, Ikhwan Mohammad; Adzkiya, Dieky; Mukhlash, Imam

    2017-08-01

    Formal verification is a technique for ensuring the correctness of systems. This work focuses on verifying a model of the Automated Teller Machine (ATM) system against some specifications. We construct the model as a state transition diagram that is suitable for verification. The specifications are expressed as Linear Temporal Logic (LTL) formulas. We use Simple Promela Interpreter (SPIN) model checker to check whether the model satisfies the formula. This model checker accepts models written in Process Meta Language (PROMELA), and its specifications are specified in LTL formulas.

  20. Evaluation of Spin Hamiltonian Parameters and Local Structure of Cu2+-doped Ion in xK2SO4-(50 - x)Na2SO4-50ZnSO4 Glasses with Various K2SO4 Concentrations

    NASA Astrophysics Data System (ADS)

    Ding, Ch.-Ch.; Wu, Sh.-Y.; Xu, Y.-Q.; Zhang, L.-J.; He, J.-J.

    2018-03-01

    The spin Hamiltonian parameters (SHPs), i.e., g factors and hyperfine structure constants, and local structures are theoretically studied by analyzing tetragonally elongated 3d9 clusters for Cu2+ in xK2SO4-(50 - x)Na2SO4-50ZnSO4 glasses with various K2SO4 concentrations x. The concentration dependences of the SHPs are attributed to the parabolic decreases of the cubic field parameter Dq, orbital reduction factor k, relative tetragonal elongation ratio τ, and core polarization constant κ with x. The [CuO6]10- clusters are found to undergo significant elongations of about 17% due to the Jahn-Teller effect. The calculated cubic field splittings and the SHPs at various concentrations agree well with the experimental data.

  1. Flight effects on noise by the JT8D engine with inverted primary/fan flow as measured in the NASA-Ames 40 by 80 foot wind tunnel

    NASA Technical Reports Server (NTRS)

    Strout, F. G.

    1978-01-01

    A JT8D-17R engine with inverted primary and fan flows was tested under static conditions as well as in the NASA Ames 40 by 80 Foot Wind Tunnel to determine static and flight noise characteristics, and flow profile of a large scale engine. Test and analysis techniques developed by a previous model and JT8D engine test program were used to determine the in-flight noise. The engine with inverted flow was tested with a conical nozzle and with a plug nozzle, 20 lobe nozzle, and an acoustic shield. Wind tunnel results show that forward velocity causes significant reduction in peak PNL suppression relative to uninverted flow. The loss of EPNL suppression is relatively modest. The in-flight peak PNL suppression of the inverter with conical nozzle was 2.5 PNdb relative to a static value of 5.5 PNdb. The corresponding EPNL suppression was 4.0 EPNdb for flight and 5.0 EPNdb for static operation. The highest in-flight EPNL suppression was 7.5 EPNdb obtained by the inverter with 20 lobe nozzle and acoustic shield. When compared with the JT8D engine with internal mixer, the inverted flow configuration provides more EPNL suppression under both static and flight conditions.

  2. Investigating the Human Computer Interaction Problems with Automated Teller Machine Navigation Menus

    ERIC Educational Resources Information Center

    Curran, Kevin; King, David

    2008-01-01

    Purpose: The automated teller machine (ATM) has become an integral part of our society. However, using the ATM can often be a frustrating experience as people frequently reinsert cards to conduct multiple transactions. This has led to the research question of whether ATM menus are designed in an optimal manner. This paper aims to address the…

  3. Old Father Story Teller: Grandfather Stories of the Pueblo Native American Indians.

    ERIC Educational Resources Information Center

    Velarde, Pablita

    Pablita Velarde, renowned artist and lecturer, recalls some of the Tewa legends handed down orally through the generations. She heard her grandfather and great-grandfather relate these tales on cold winter evenings at Santa Clara Pueblo when she was a child. The six stories told by Old Father Story Teller are "The Stars," which ties the…

  4. Acceleration of 500 keV Negative Ion Beams By Tuning Vacuum Insulation Distance On JT-60 Negative Ion Source

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kojima, A.; Hanada, M.; Tanaka, Y.

    2011-09-26

    Acceleration of a 500 keV beam up to 2.8 A has been achieved on a JT-60U negative ion source with a three-stage accelerator by overcoming low voltage holding which is one of the critical issues for realization of the JT-60SA ion source. In order to improve the voltage holding, preliminary voltage holding tests with small-size grids with uniform and locally intense electric fields were carried out, and suggested that the voltage holding was degraded by both the size and local electric field effects. Therefore, the local electric field was reduced by tuning gap lengths between the large size grids andmore » grid support structures of the accelerator. Moreover, a beam radiation shield which limited extension of the minimum gap length was also optimized so as to reduce the local electric field while maintaining the shielding effect. These modifications were based on the experiment results, and significantly increased the voltage holding from <150 kV/stage for the original configuration to 200 kV/stage. These techniques for improvement of voltage holding should also be applicable to other large ion sources accelerators such as those for ITER.« less

  5. JT9D engine diagnostics. Task 2: Feasibility study of measuring in-service flight loads. [747 aircraft performance

    NASA Technical Reports Server (NTRS)

    Kafka, P. G.; Skibo, M. A.; White, J. L.

    1977-01-01

    The feasibility of measuring JT9D propulsion system flight inertia loads on a 747 airplane is studied. Flight loads background is discussed including the current status of 747/JT9D loads knowledge. An instrumentation and test plan is formulated for an airline-owned in-service airplane and the Boeing-owned RA001 test airplane. Technical and cost comparisons are made between these two options. An overall technical feasibility evaluation is made and a cost summary presented. Conclusions and recommendations are presented in regard to using existing inertia loads data versus conducting a flight test to measure inertia loads.

  6. Detailed relationship between local structure, polarons, and magnetizationfor La1-xCaxMnO3 (0.21≤x≤0.45)

    NASA Astrophysics Data System (ADS)

    Bridges, F.; Downward, L.; Neumeier, J. J.; Tyson, T. A.

    2010-05-01

    We present detailed local structure measurements (using the extended x-ray absorption fine structure technique) for the colossal magnetoresistive material La1-xCaxMnO3 (0.21Jahn-Teller (JT) distortions, σJT/polaron2 , are a universal function of the magnetization, independent of how the magnetization is achieved via changes in temperature or magnetic field. However this universal behavior is only observed for Bfields≥2T , likely as a result of domain canting in low B fields. The resulting curve is well described by two straight lines with significantly different slopes. These regimes represent two distinctly differ distortions of the oxygen octahedra about the Mn. For low magnetizations up to ˜65% of the theoretical maximum magnetization, MT , the slope is low and the distortion removed as the sample becomes magnetized is small—we argue this arises from polarons which have a low distortion around two (or possibly three) Mn sites. At high magnetizations large distortions per Mn site are removed as these sites become magnetized. The data are also analyzed in terms of a two Mn-O peak distribution using experimental standards for Mn-O. The results agree well with recent neutron PDF results but not with some earlier results. We discuss the limitations of assuming a two peak distribution in view of the two distortions needed to describe the Mn-O distortions as a function of T and B for B≥2T . It is likely that there is a distribution of longer bonds. Finally we show that with increasing B field, the Mn-Mn peak also has a small B -field-induced change—a measure at the unit cell level of magnetostriction but find that there is no observable B -field-induced change in the Mn

  7. Expanded study of feasibility of measuring in-flight 747/JT9D loads, performance, clearance, and thermal data

    NASA Technical Reports Server (NTRS)

    Sallee, G. P.; Martin, R. L.

    1980-01-01

    The JT9D jet engine exhibits a TSFC loss of about 1 percent in the initial 50 flight cycles of a new engine. These early losses are caused by seal-wear induced opening of running clearances in the engine gas path. The causes of this seal wear have been identified as flight induced loads which deflect the engine cases and rotors, causing the rotating blades to rub against the seal surfaces, producing permanent clearance changes. The real level of flight loads encountered during airplane acceptance testing and revenue service and the engine's response in the dynamic flight environment were investigated. The feasibility of direct measurement of these flight loads and their effects by concurrent measurement of 747/JT9D propulsion system aerodynamic and inertia loads and the critical engine clearance and performance changes during 747 flight and ground operations was evaluated. A number of technical options were examined in relation to the total estimated program cost to facilitate selection of the most cost effective option. It is concluded that a flight test program meeting the overall objective of determining the levels of aerodynamic and inertia load levels to which the engine is exposed during the initial flight acceptance test and normal flight maneuvers is feasible and desirable. A specific recommended flight test program, based on the evaluation of cost effectiveness, is defined.

  8. JT9D ceramic outer air seal system refinement program

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.

    1982-01-01

    The abradability and durability characteristics of the plasma sprayed system were improved by refinement and optimization of the plasma spray process and the metal substrate design. The acceptability of the final seal system for engine testing was demonstrated by an extensive rig test program which included thermal shock tolerance, thermal gradient, thermal cycle, erosion, and abradability tests. An interim seal system design was also subjected to 2500 endurance test cycles in a JT9D-7 engine.

  9. The JT9D Jet Engine Diagnostics Program

    NASA Technical Reports Server (NTRS)

    Olsson, W. J.

    1982-01-01

    The various engine deterioration phenomena that affect JT9D performance retention were studied, and approaches to improve performance retention of engines were identified. The program included surveys of historical data, monitoring of in service engines, ground and flight testing of instrumented engines, analysis, and analytical modeling. Performance deterioration is made up of both short and long term modes, both of which are flight cycle related phenomena. Short term deterioration occurs primarily during airplane acceptance testing prior to delivery to the airline. This effect is caused by flight load and power induced clearance closures and engine deflections with resulting rubbing of airfoils and seals. Long term deterioration is caused by erosion of airfoils and gas path seals during ground operation and take off and by cyclic induced thermal distortion of the high pressure turbine airfoils. Studies of possible remedial approaches have shown that performance retention within 1 to 2 percent of initial revenue service performance can be achieved with a proper program of hot section and cold section maintenance.

  10. Structure and magnetism of [n-BuNH3]12[Cu4(GeW9O34)2].14H2O sandwiching a rhomblike Cu4(8+) tetragon through alpha-Keggin linkage.

    PubMed

    Yamase, Toshihiro; Abe, Hiroko; Ishikawa, Eri; Nojiri, Hiroyuki; Ohshima, Yuhgo

    2009-01-05

    A sandwich-type polyoxometalate, [Cu(4)(GeW(9)O(34))(2)](12-) (1a), in which two B-alpha-[GeW(9)O(34)](12-) ligands sandwich a rhomblike Cu(4)(8+) tetragon through alpha-Kappaeggin linkage, is first isolated as a [n-BuNH(3)](+) salt, [n-BuNH(3)](12)[Cu(4)(GeW(9)O(34))(2)].14H(2)O (1). A Cu(4)O(14) cluster for the rhomblike Cu(4)(8+) tetragon in 1a with C(2h) local symmetry consists of two Jahn-Teller (JT) distorted CuO(6) octahedra (at internal sites) with a short diagonal Cu(int)...Cu(int) distance of 3.10-3.11 A and two CuO(5) square pyramids (at external site) with a long diagonal Cu(ext)...Cu(ext) distance of 5.34-5.35 A, the feature of which is different from [Cu(4)(H(2)O)(2)(GeW(9)O(34))(2)](12-) (2a), comprising the four JT-distorted CuO(6) octahedral Cu(4)(8+) tetragons through beta-Keggin linkage: the axial Cu(ext)-O bond distance (2.27-2.29 A) for 1a is shorter than the corresponding JT-axial distance (2.36 A) for 2a. Measurements of magnetic susceptibility, magnetization, and electron spin resonance spectroscopy for 1 are carried out for better understanding of the molecular magnetism of the Cu(4)(8+) tetragon in comparison with 2a. The analysis of the magnetic behavior, based on the isotropic Heisenberg spin Hamiltonian comprising three exchange parameters (J, J', and J''), gives J = -24.1 cm(-1) for the Cu(ext)..Cu(int) sides, J' = -99.1 cm(-1) for the Cu(int)...Cu(int) diagonal, and J'' = +0.04 cm(-1) for the Cu(ext)...Cu(ext) diagonal of the Cu(4)(8+) rhombus. The S = 1 ground state of 1 displays g(||) = 2.42, g( perpendicular)= 2.07, D = -1.44 x 10(-2) cm(-1), and |A(Cu||)| = 46.5 x 10(-4) cm(-1). An observation of the asymmetric magnetization between a positive and a negative pulsed field (up to 10(3) T/s) at 0.5 K on the hysteresis loop indicates the quantum tunneling at zero field. The magnetic exchange interactions of four unpaired d(x(2)-y(2))-electron spins are discussed in terms of the point-dipole approximation, and the primary contribution

  11. Excitations and relaxation dynamics in multiferroic GeV4S8 studied by terahertz and dielectric spectroscopy

    NASA Astrophysics Data System (ADS)

    Reschke, S.; Wang, Zhe; Mayr, F.; Ruff, E.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.

    2017-10-01

    We report on THz time-domain spectroscopy on multiferroic GeV4S8 , which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric experiments at audio and radio frequencies. We identify a low-lying excitation close to 0.5 THz, which is only weakly temperature dependent and probably corresponds to a molecular excitation within the electronic level scheme of the V4 clusters. In addition, we detect complex temperature-dependent behavior of a low-lying phononic excitation, closely linked to the onset of orbitally driven ferroelectricity. In the high-temperature cubic phase, which is paramagnetic and orbitally disordered, this excitation is of relaxational character becomes an overdamped Lorentzian mode in the orbitally ordered phase below the Jahn-Teller transition, and finally appears as well-defined phonon excitation in the antiferromagnetic state. Abrupt changes in the real and imaginary parts of the complex dielectric permittivity show that orbital ordering appears via a structural phase transition with strong first-order character and that the onset of antiferromagnetic order is accompanied by significant structural changes, which are of first-order character, too. Dielectric spectroscopy documents that at low frequencies, significant dipolar relaxations are present in the orbitally ordered, paramagnetic phase only. In contrast to the closely related GaV4S8 , this relaxation dynamics that most likely mirrors coupled orbital and polar fluctuations does not seem to be related to the dynamic processes detected in the THz regime.

  12. Perovskite-structure TlMnO₃: a new manganite with new properties.

    PubMed

    Yi, Wei; Kumagai, Yu; Spaldin, Nicola A; Matsushita, Yoshitaka; Sato, Akira; Presniakov, Igor A; Sobolev, Alexey V; Glazkova, Yana S; Belik, Alexei A

    2014-09-15

    We synthesize a new member of the AMnO3 perovskite manganite family (where A is a trivalent cation)--thallium manganite, TlMnO3--under high-pressure (6 GPa) and high-temperature (1500 K) conditions and show that the structural and magnetic properties are distinct from those of all other AMnO3 manganites. The crystal structure of TlMnO3 is solved and refined using single-crystal X-ray diffraction data. We obtain a triclinically distorted structure with space group P1̅ (No. 2), Z = 4, and lattice parameters a = 5.4248(2) Å, b = 7.9403(2) Å, c = 5.28650(10) Å, α = 87.8200(10)°, β = 86.9440(10)°, and γ = 89.3130(10)° at 293 K. There are four crystallographic Mn sites in TlMnO3 forming two groups based on the degree of their Jahn-Teller distortions. Physical properties of insulating TlMnO3 are investigated with Mössbauer spectroscopy and resistivity, specific heat, and magnetization measurements. The orbital ordering, which persists to the decomposition temperature of 820 K, suggests A-type antiferromagnetic ordering with the ferromagnetic planes along the [-101] direction, consistent with the measured collinear antiferromagnetism below the Néel temperature of 92 K. Hybrid density functional calculations are consistent with the experimentally identified structure, insulating ground state, and suggested magnetism, and show that the low symmetry originates from the strongly Jahn-Teller distorted Mn(3+) ions combined with the strong covalency of the Tl(3+)-O bonds.

  13. Structural analysis of LaVO3 thin films under epitaxial strain

    NASA Astrophysics Data System (ADS)

    Meley, H.; Karandeep, Oberson, L.; de Bruijckere, J.; Alexander, D. T. L.; Triscone, J.-M.; Ghosez, Ph.; Gariglio, S.

    2018-04-01

    Rare earth vanadate perovskites exhibit a phase diagram in which two different types of structural distortions coexist: the strongest, the rotation of the oxygen octahedra, comes from the small tolerance factor of the perovskite cell (t = 0.88 for LaVO3) and the smaller one comes from inter-site d-orbital interactions manifesting as a cooperative Jahn-Teller effect. Epitaxial strain acts on octahedral rotations and crystal field symmetry to alter this complex lattice-orbit coupling. In this study, LaVO3 thin film structures have been investigated by X-ray diffraction and scanning transmission electron microscopy. The analysis shows two different orientations of octahedral tilt patterns, as well as two distinct temperature behaviors, for compressive and tensile film strain states. Ab initio calculations capture the strain effect on the tilt pattern orientation in agreement with experimental data.

  14. Perturbatively deformed defects in Pöschl-Teller-driven scenarios for quantum mechanics

    NASA Astrophysics Data System (ADS)

    Bernardini, Alex E.; da Rocha, Roldão

    2016-07-01

    Pöschl-Teller-driven solutions for quantum mechanical fluctuations are triggered off by single scalar field theories obtained through a systematic perturbative procedure for generating deformed defects. The analytical properties concerning the quantum fluctuations in one-dimension, zero-mode states, first- and second-excited states, and energy density profiles are all obtained from deformed topological and non-topological structures supported by real scalar fields. Results are firstly derived from an integrated λϕ4 theory, with corresponding generalizations applied to starting λχ4 and sine-Gordon theories. By focusing our calculations on structures supported by the λϕ4 theory, the outcome of our study suggests an exact quantitative correspondence to Pöschl-Teller-driven systems. Embedded into the perturbative quantum mechanics framework, such a correspondence turns into a helpful tool for computing excited states and continuous mode solutions, as well as their associated energy spectrum, for quantum fluctuations of perturbatively deformed structures. Perturbative deformations create distinct physical scenarios in the context of exactly solvable quantum systems and may also work as an analytical support for describing novel braneworld universes embedded into a 5-dimensional gravity bulk.

  15. Dynamic Jahn-Teller effect: Calculation of fine structure spectrum, isotope shift and Zeeman behavior at deep center Ni2+ in CdS

    NASA Astrophysics Data System (ADS)

    Schoepp, Juergen

    The internal transition of the deep center Ni2+ in II to IV semiconductor cadmium sulfide is examined with reference to crystal field theory. An algorithm was developed for calculation, in a basis fitted to trigonal symmetry, of fine structure operator matrix which is made of the sum of operators from spin trajectory coupling, trigonal field and electron phonon coupling. The dependence of energy level on the mass was calculated in order to examine the isotropy effect at Ni2+ transition. The mass dependence of phonon energy was estimated in an atomic cluster by using a valence force model from Keating for elastic energy. The Zeeman behavior of Ni2+ transition was examined for magnetic fields; the Zeeman operator was added to the fine structure operator and the resulting matrix was diagonalized. It is noticed that calculations are quantitatively and qualitatively in agreement with experiments.

  16. Ferromagnetism in LaCoO3 nanoparticles

    NASA Astrophysics Data System (ADS)

    Zhou, Shiming; Shi, Lei; Zhao, Jiyin; He, Laifa; Yang, Haipeng; Zhang, Shangming

    2007-11-01

    We have investigated the structural and magnetic properties of LaCoO3 nanoparticles prepared by a sol-gel method. A ferromagnetic order with TC˜85K has been observed in the nanoparticles. The infrared spectra give evidence for a stabilizing of higher spin state and a reduced Jahn-Teller distortion in the nanoparticles with respect to the bulk LaCoO3 , which is consistent with the recent reports in the strained films [Phys. Rev. B 75, 144402 (2007)] and proposed to be the possible origin of the observed ferromagnetic order in LaCoO3 .

  17. Spin dynamics and orbital state in LaTiO3

    PubMed

    Keimer; Casa; Ivanov; Lynn; Zimmermann; Hill; Gibbs; Taguchi; Tokura

    2000-10-30

    A neutron scattering study of the Mott-Hubbard insulator LaTiO3 ( T(N) = 132 K) reveals a spin wave spectrum that is well described by a nearest-neighbor superexchange constant J = 15.5 meV and a small Dzyaloshinskii-Moriya interaction ( D = 1.1 meV). The nearly isotropic spin wave spectrum is surprising in view of the absence of a static Jahn-Teller distortion that could quench the orbital angular momentum, and it may indicate strong orbital fluctuations. A resonant x-ray scattering study has uncovered no evidence of orbital order in LaTiO3.

  18. The trigonal prism in coordination chemistry.

    PubMed

    Cremades, Eduard; Echeverría, Jorge; Alvarez, Santiago

    2010-09-10

    Herein we analyze the accessibility of the trigonal-prismatic geometry to metal complexes with different electron configurations, as well as the ability of several hexadentate ligands to favor that coordination polyhedron. Our study combines i) a structural database analysis of the occurrence of the prismatic geometry throughout the transition-metal series, ii) a qualitative molecular orbital analysis of the distortions expected for a trigonal-prismatic geometry, and iii) a computational study of complexes of several transition-metal ions with different hexadentate ligands. Also the tendency of specific electron configurations to present a cis bond-stretch Jahn-Teller distortion is analyzed.

  19. Specific features of the structural and magnetic states of a Zn1 - x Ni x Se crystal ( x = 0.0025) at low temperatures

    NASA Astrophysics Data System (ADS)

    Dubinin, S. F.; Sokolov, V. I.; Parkhomenko, V. D.; Teploukhov, S. G.; Gruzdev, N. B.

    2008-12-01

    The magnetic state and the structure of a Zn1 - x Ni x Se ( x = 0.0025) bulk crystal were studied at low temperatures. It is revealed that the magnetic and crystal structures below T ≅ 15 K are dependent on the cooling rate of this dilute semiconductor. For example, on fast cooling to 4.2 K, about 10% hexagonal ferromagnetic phase is formed in the crystal. During heating, the phase disappears at T ≅ 15 K. The results obtained are discussed with allowance for the specific features of the Jahn-Teller distortions in this compound.

  20. Modelling and Model-Based-Designed PID Control of the JT-60SA Cryogenic System Using the Simcryogenics Library

    NASA Astrophysics Data System (ADS)

    Bonne, F.; Bonnay, P.; Hoa, C.; Mahoudeau, G.; Rousset, B.

    2017-02-01

    This papers deals with the Japan Torus-60 Super Advanced fusion experiment JT-60SA cryogenic system. A presentation of the JT-60SA cryogenic system model, from 300K to 4.4K -using the Matlab/Simulink/Simscape Simcryogenics library- will be given. As a first validation of our modelling strategy, the obtained operating point will be compared with the one obtained from HYSYS simulations. In the JT60-SA tokamak, pulsed heat loads are expected to be coming from the plasma and must be handled properly, using both appropriate refrigerator architecture and appropriate control model, to smooth the heat load. This paper presents model-based designed PID control schemes to control the helium mass inside the phase separator. The helium mass inside the phase separator as been chosen to be the variable of interest in the phase separator since it is independent of the pressure which can vary from 1 bar to 1.8 bar during load smoothing. Dynamics simulations will be shown to assess the legitimacy of the proposed strategy. This work is partially supported through the French National Research Agency (ANR), task agreement ANR-13-SEED-0005.

  1. Evidence for Jahn-Teller distortions at the antiferromagnetic transition in LaTiO3.

    PubMed

    Hemberger, J; Krug von Nidda, H-A; Fritsch, V; Deisenhofer, J; Lobina, S; Rudolf, T; Lunkenheimer, P; Lichtenberg, F; Loidl, A; Bruns, D; Büchner, B

    2003-08-08

    LaTiO3 is known as a Mott insulator which orders antiferromagnetically at T(N)=146 K. We report on results of thermal expansion and temperature dependent x-ray diffraction together with measurements of the heat capacity, electrical transport measurements, and optical spectroscopy in untwinned single crystals. At T(N) significant structural changes appear, which are volume conserving. Concomitant anomalies are also observed in the dc resistivity, in bulk modulus, and optical reflectivity spectra. We interpret these experimental observations as evidence of orbital order.

  2. Transition from orbital liquid to Jahn-Teller insulator in orthorhombic perovskites RTiO3.

    PubMed

    Cheng, J-G; Sui, Y; Zhou, J-S; Goodenough, J B; Su, W H

    2008-08-22

    Following the same strategy used for RVO3, thermal conductivity measurements have been made on a series of single-crystal perovskites RTiO3 (R=La,Nd,...,Yb). Results reveal explicitly a transition from an orbital liquid to an orbitally ordered phase at a magnetic transition temperature, which is common for both the antiferromagnetic and ferromagnetic phases in the phase diagram of RTiO3. This spin/orbital transition is consistent with the mode softening at T_{N} in antiferromagnetic LaTiO3 and is supported by an anomalous critical behavior at T_{c} in ferromagnetic YTiO3.

  3. Vibronic spectra of Cu(2+) in ZnTe

    NASA Technical Reports Server (NTRS)

    Volz, M. P.; Su, C.-H.; Lehoczky, S. L.; Szofran, F. R.

    1992-01-01

    Infrared-absorption spectra of substitutional Cu(2+) ions in ZnTe have been measured at 4.6 K. Several distinct absorption peaks are observed between 800 and 2000/cm. Absorption peaks at 1002 and 1069/cm are identified as zero-phonon lines arising from 2T2-2E transitions. Between 1069 and 2000/cm, several sets of sharp absorption lines are seen to recur regularly at an interval of 210/cm, corresponding to the LO phonon energy. Within each set distinct vibronic sidebands that cannot be identified with critical-point energies of TA, LA, TO or LO phonon modes are observed. A dynamic Jahn-Teller effect, involving coupling between a single-phonon mode and the electronic states of the 2E level, is proposed to account for the observed spectra.

  4. Ab initio study of the ground state surface of Cu3

    NASA Technical Reports Server (NTRS)

    Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Walch, Stephen P.; Laskowski, Bernard C.

    1986-01-01

    The ground state surface of the metallic trimer Cu3 is investigated theoretically. Relativistic and correlation effects are taken into account in ab initio computations, which are calibrated against analogous computations for the 1Sigma(g)+ state of Cu2; the results are presented in tables and analyzed. The Cu3 ground state is found to have a 2B2 C(2v) structure with angle greater than 60 deg, lying 59/cm below a 2A1 C(2v) geometry and 280/cm below the D(3h) equilateral geometry. These findings are shown to be in good agreement with the experimental measurements of Rohlfing and Valentini (1986) and their analysis (in terms of a Jahn-Teller distortion of 2E-prime equilateral-triangle geometry) by Truhlar et al. (1986).

  5. Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons

    NASA Astrophysics Data System (ADS)

    Casals, Blai; Cichelero, Rafael; García Fernández, Pablo; Junquera, Javier; Pesquera, David; Campoy-Quiles, Mariano; Infante, Ingrid C.; Sánchez, Florencio; Fontcuberta, Josep; Herranz, Gervasi

    2016-07-01

    We have uncovered a giant gyrotropic magneto-optical response for doped ferromagnetic manganite La2 /3Ca1 /3MnO3 around the near room-temperature paramagnetic-to-ferromagnetic transition. At odds with current wisdom, where this response is usually assumed to be fundamentally fixed by the electronic band structure, we point to the presence of small polarons as the driving force for this unexpected phenomenon. We explain the observed properties by the intricate interplay of mobility, Jahn-Teller effect, and spin-orbit coupling of small polarons. As magnetic polarons are ubiquitously inherent to many strongly correlated systems, our results provide an original, general pathway towards the generation of magnetic-responsive gigantic gyrotropic responses that may open novel avenues for magnetoelectric coupling beyond the conventional modulation of magnetization.

  6. Effects of low central fuelling on density and ion temperature profiles in reversed shear plasmas on JT-60U

    NASA Astrophysics Data System (ADS)

    Takenaga, H.; Ide, S.; Sakamoto, Y.; Fujita, T.; JT-60 Team

    2008-07-01

    Effects of low central fuelling on density and ion temperature profiles have been investigated using negative ion based neutral beam injection and electron cyclotron heating (ECH) in reversed shear plasmas on JT-60U. Strong internal transport barrier (ITB) was maintained in density and ion temperature profiles, when central fuelling was decreased by switching positive ion based neutral beam injection to ECH after the strong ITB formation. Similar density and ion temperature ITBs were formed for the low and high central fuelling cases during the plasma current ramp-up phase. Strong correlation between the density gradient and the ion temperature gradient was observed, indicating that particle transport and ion thermal transport are strongly coupled or the density gradient assists the ion temperature ITB formation through suppression of drift wave instabilities such as ion temperature gradient mode. These results support that the density and ion temperature ITBs can be formed under reactor relevant conditions.

  7. Dynamic simulations for preparing the acceptance test of JT-60SA cryogenic system

    NASA Astrophysics Data System (ADS)

    Cirillo, R.; Hoa, C.; Michel, F.; Poncet, J. M.; Rousset, B.

    2016-12-01

    Power generation in the future could be provided by thermo-nuclear fusion reactors like tokamaks. There inside, the fusion reaction takes place thanks to the generation of plasmas at hundreds of millions of degrees that must be confined magnetically with superconductive coils, cooled down to around 4.5 K. Within this frame, an experimental tokamak device, JT-60SA is currently under construction in Naka (Japan). The plasma works cyclically and the coil system is subject to pulsed heat loads. In order to size the refrigerator close to the average power and hence optimizing investment and operational costs, measures have to be taken to smooth the heat load. Here we present a dynamic model of the JT-60SA's Auxiliary Cold box (ACB) for preparing the acceptance tests of the refrigeration system planned in 2016 in Naka. The aim of this study is to simulate the pulsed load scenarios using different process controls. All the simulations have been performed with EcosimPro® and the associated cryogenic library: CRYOLIB.

  8. The results of low-speed wind tunnel tests to investigate the effects of the NASA refan JT8D engine nacelles on the stability and control characteristics of the Boeing 727-200

    NASA Technical Reports Server (NTRS)

    Shirkey, M. D.

    1973-01-01

    The results from two low-speed wind tunnel tests of the Boeing 727-200 airplane as configured with the NASA refan JT8D-109 turbofan engines are presented. The objective of these tests was to determine the effects of the refan installation on the low-speed stability and control characteristics of the 727 airplane. Four side nacelle locations were tested to insure that aerodynamic interactions of the nacelles and empennage would be optimized. The optimum location was judged to be the same as that of the production JT8D-9 engines; the current production engine mounts can be used for this location. Some small changes in the basic airplane characteristics are attributable to the refan nacelles. The flaps up longitudinal and lateral-directional stability are both slightly increased for low angles of attack and sideslip respectively. The longitudinal stability at stall is improved for both the flaps up and landing flap configurations. The high attitude characteristics of the basic airplane are not significantly altered by the refan nacelle installation. Directional control capability is not affected by the refan nacelles.

  9. Beyond mean-field description of Gamow-Teller resonances and β-decay

    NASA Astrophysics Data System (ADS)

    Niu, Yifei; Colò, Gianluca; Vigezzi, Enrico; Bai, Chunlin; Niu, Zhongming; Sagawa, Hiroyuki

    2018-02-01

    β-decay half-lives set the time scale of the rapid neutron capture process, and are therefore essential for understanding the origin of heavy elements in the universe. The random-phase approximation (RPA) based on Skyrme energy density functionals is widely used to calculate the properties of Gamow-Teller (GT) transitions, which play a dominant role in β-decay half-lives. However, the RPA model has its limitations in reproducing the resonance width and often overestimates β-decay half-lives. To overcome these problems, effects beyond mean-field can be included on top of the RPA model. In particular, this can be obtained by taking into account the particle-vibration coupling (PVC). Within the RPA+PVC model, we successfully reproduce the experimental GT resonance width and β-decay half-lives in magic nuclei. We then extend the formalism to superfluid nuclei and apply it to the GT resonance in 120Sn, obtaining a good reproduction of the experimental strength distribution. The effect of isoscalar pairing is also discussed.

  10. Chemical Pressure Effects in Layered Manganites

    NASA Astrophysics Data System (ADS)

    Moritomo, Yutaka; Maruyama, Yousuke; Nakamura, Arao

    1998-03-01

    Lattice effects on the magnetic and transport properties have been investigated for layered-type doped mangaites. The insulator-to-metal transition temperature for La_1.2Sr_1.8Mn_2O7 (T_C=130 K) is significantly suppressed with chemical substitution of the trivalent La^3+ ions to smaller Nd^3+ (or Sm^3+) ions(Y. Moritomo et al), Phys. Rev. B56(1997)R7057. Similarly, the charge-ordering temperature for La_0.5Sr_1.5MnO4 (T_CO=230 K) is suppresses with chemical substitution(Y. Moritomo et al), Phys. Rev. B56, in press. Systematic x-ray as well as neutron diffraction measurements have revealed that above chemical pressure enhances the static Jahn-Teller distortion of the MnO6 octahedra in both the system. We will explain the suppressions of TC and T_CO in terms of the increasing d_3z^2-r^2 character in the occupied eg state. Our observation indicates that the chemical pressure effects are qualitatively different between the cubic and layered manganites systems. The authors are grateful to K. Ohoyama and M. Ohashi for their help in neutron diffraction measurements, and to S. Mori for his help in electron diffraction measurements. This work was supported by a Grant-In-Aid for Scientific Research from the Ministry of Education, Science, Sport and Culture and from PRESTO, Japan Scienece and Technology Corporation (JST), Japan.

  11. Achievement and improvement of the JT-60U negative ion source for JT-60 Super Advanced (invited)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kojima, A.; Hanada, M.; Tanaka, Y.

    2010-02-15

    Developments of the large negative ion source have been progressed in the high-energy, high-power, and long-pulse neutral beam injector for JT-60 Super Advanced. Countermeasures have been studied and tested for critical issues of grid heat load and voltage holding capability. As for the heat load of the acceleration grids, direct interception of D{sup -} ions was reduced by adjusting the beamlet steering. As a result, the heat load was reduced below an allowable level for long-pulse injections. As for the voltage holding capability, local electric field was mitigated by tuning gap lengths between large-area acceleration grids in the accelerator. Asmore » a result, the voltage holding capability was improved up to the rated value of 500 kV. To investigate the voltage holding capability during beam acceleration, the beam acceleration test is ongoing with new extended gap.« less

  12. The giant Gamow-Teller resonance states

    NASA Astrophysics Data System (ADS)

    Suzuki, Toshio

    1982-04-01

    The mean energy of the giant Gamow-Teller resonance state (GTS) is studied, which is defined by the non-energy-weighted and the linearly energy-weighted sum of the strengths for ΣAi = 1 τi- σi- Using Bohr and Mottelson's hamiltonian with the ξl· σ force, the difference between the mean energies of GTS and the isobaric analog state (IAS) is expressed as E GTS -E IAS,≈ 2<π¦Σ Ai=1ξ il i· σ i¦π>/ (3T 0-4(k τ-k στ) T 0. The observed energy systematics is well explained by kτ- kστ≈ 4/ A MeV . The relationship between the mean energies and the excitation energies of the collective states in the random phase approximation for charge-exchange excitations is discussed in a simple model. From the excitation energy systematics of GTS, the values of kστ and the Migdal parameter g' are estimated to be about k στ = {(16-24)}/{A}MeV and g' = 0.49-0.72 , respectively.

  13. Improvement of voltage holding capability in the 500 keV negative ion source for JT-60SA.

    PubMed

    Tanaka, Y; Hanada, M; Kojima, A; Akino, N; Shimizu, T; Ohshima, K; Inoue, T; Watanabe, K; Taniguchi, M; Kashiwagi, M; Umeda, N; Tobari, H; Grisham, L R

    2010-02-01

    Voltage holding capability of JT-60 negative ion source that has a large electrostatic negative ion accelerator with 45 cm x 1.1 m acceleration grids was experimentally examined and improved to realize 500 keV, 22 A, and 100 s D- ion beams for JT-60 Super Advanced. The gap lengths in the acceleration stages were extended to reduce electric fields in a gap between the large grids and at the corner of the support flanges from the original 4-5 to 3-4 kV/mm. As a result, the voltage holding capability without beam acceleration has been successfully improved from 400 to 500 kV. The pulse duration to hold 500 kV reached 40 s of the power supply limitation.

  14. Systematic shell-model study of β -decay properties and Gamow-Teller strength distributions in A ≈40 neutron-rich nuclei

    NASA Astrophysics Data System (ADS)

    Yoshida, Sota; Utsuno, Yutaka; Shimizu, Noritaka; Otsuka, Takaharu

    2018-05-01

    We perform large-scale shell-model calculations of β -decay properties for neutron-rich nuclei with 13 ≤Z ≤18 and 22 ≤N ≤34 , taking the first-forbidden transitions into account. The natural-parity and unnatural-parity states are calculated in the 0 ℏ ω and 1 ℏ ω model spaces, respectively, within the full s d +p f +s d g valence shell. The calculated β -decay half-lives and β -delayed neutron emission probabilities show good agreement with the experimental data. The first-forbidden transitions make a non-negligible contribution to the half-lives of N ≳28 nuclei. The low-lying Gamow-Teller strengths of even-even nuclei are considerably larger than those of the neighboring odd-A and odd-odd nuclei, strongly affecting the half-lives and neutron emission probabilities. It is shown that this even-odd effect is caused by the Jπ=1+ proton-neutron pairing interaction. We derive a formula to represent the positions of the Gamow-Teller giant resonances from the calculated strength distributions.

  15. A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects

    PubMed Central

    Egidi, Franco; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo

    2015-01-01

    We present an effective time-independent implementation to model vibrational resonance Raman (RR) spectra of medium-large molecular systems with the inclusion of Franck-Condon (FC) and Herzberg-Teller (HT) effects and a full account of the possible differences between the harmonic potential energy surfaces of the ground and resonant electronic states. Thanks to a number of algorithmic improvements and very effective parallelization, the full computations of fundamentals, overtones, and combination bands can be routinely performed for large systems possibly involving more than two electronic states. In order to improve the accuracy of the results, an effective inclusion of the leading anharmonic effects is also possible, together with environmental contributions under different solvation regimes. Reduced-dimensionality approaches can further enlarge the range of applications of this new tool. Applications to imidazole, pyrene, and chlorophyll a1 in solution are reported, as well as comparisons with available experimental data. PMID:26550003

  16. AES Cardless Automatic Teller Machine (ATM) Biometric Security System Design Using FPGA Implementation

    NASA Astrophysics Data System (ADS)

    Ahmad, Nabihah; Rifen, A. Aminurdin M.; Helmy Abd Wahab, Mohd

    2016-11-01

    Automated Teller Machine (ATM) is an electronic banking outlet that allows bank customers to complete a banking transactions without the aid of any bank official or teller. Several problems are associated with the use of ATM card such card cloning, card damaging, card expiring, cast skimming, cost of issuance and maintenance and accessing customer account by third parties. The aim of this project is to give a freedom to the user by changing the card to biometric security system to access the bank account using Advanced Encryption Standard (AES) algorithm. The project is implemented using Field Programmable Gate Array (FPGA) DE2-115 board with Cyclone IV device, fingerprint scanner, and Multi-Touch Liquid Crystal Display (LCD) Second Edition (MTL2) using Very High Speed Integrated Circuit Hardware (VHSIC) Description Language (VHDL). This project used 128-bits AES for recommend the device with the throughput around 19.016Gbps and utilized around 520 slices. This design offers a secure banking transaction with a low rea and high performance and very suited for restricted space environments for small amounts of RAM or ROM where either encryption or decryption is performed.

  17. High pressure effects on a trimetallic Mn(II/III) SMM.

    PubMed

    Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin V; Moggach, Stephen A; Lennie, Alistair R; Warren, John E; Murrie, Mark; Parsons, Simon; Brechin, Euan K

    2009-09-28

    A combined study of the high pressure crystallography and high pressure magnetism of the complex [Mn3(Hcht)2(bpy)4](ClO4)3.Et2O.2MeCN (1.Et2O.2MeCN) (H3cht is cis,cis-1,3,5-cyclohexanetriol) is presented in an attempt to observe and correlate pressure induced changes in its structural and physical properties. At 0.16 GPa the complex 1.Et2O.2MeCN loses all associated solvent in the crystal lattice, becoming 1. At higher pressures structural distortions occur changing the distances between the metal centres and the bridging oxygen atoms making the magnetic exchange between the manganese ions weaker. No significant variations are observed in the Jahn-Teller axis of the only Mn(III) present in the structure. High pressure dc chiMT plots display a gradual decrease in both the low temperature value and slope. Simulations show a decrease in J with increasing pressure although the ground state is preserved. Magnetisation data do not show any change in |D|.

  18. Improvement of voltage holding capability in the 500 keV negative ion source for JT-60SA

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tanaka, Y.; Hanada, M.; Kojima, A.

    2010-02-15

    Voltage holding capability of JT-60 negative ion source that has a large electrostatic negative ion accelerator with 45 cmx1.1 m acceleration grids was experimentally examined and improved to realize 500 keV, 22 A, and 100 s D{sup -} ion beams for JT-60 Super Advanced. The gap lengths in the acceleration stages were extended to reduce electric fields in a gap between the large grids and at the corner of the support flanges from the original 4-5 to 3-4 kV/mm. As a result, the voltage holding capability without beam acceleration has been successfully improved from 400 to 500 kV. The pulsemore » duration to hold 500 kV reached 40 s of the power supply limitation.« less

  19. Bond-length fluctuations and the spin-state transition in LCoO3 (L=La, Pr, and Nd)

    NASA Astrophysics Data System (ADS)

    Yan, J.-Q.; Zhou, J.-S.; Goodenough, J. B.

    2004-04-01

    The temperature dependence of thermal conductivity, κ(T), and magnetic susceptibility, χ(T), have been measured on single crystals of LCoO3 (L=La, Pr, Nd) grown by the floating-zone method. The susceptibility measurement shows a progressive stabilization of the low-spin (LS) state of Co(III) with decreasing size of the L3+ ion, and the population of excited intermediate-spin (IS) or high-spin (HS) state Co(III) ions begins to increase at 200 K and 300 K for PrCoO3 and NdCoO3 compared with 35 K in LaCoO3. The low-temperature Curie-Weiss paramagnetic susceptibility of LCoO3 is an intrinsic property arising from surface cobalt and, possibly, a LS ground state bearing some IS character caused by the virtual excitation to the IS state. The transition from a LS to a IS/HS state introduces bond-length fluctuations that suppress the phonon contribution to κ(T) below 300 K. The suppressed κ(T) could be further reduced by dynamic Jahn-Teller distortions associated with the IS/HS species. A smooth transition in ρ(T) and α(T) and a nearly temperature independent α(T)≈20 μV/K above 600 K do not support a thermally induced, homogeneous Mott-Hubbard transition model for the high-temperature transition of LaCoO3 from an insulating to a conductive state. A two-phase process is proposed for the interval 300 KJahn-Teller distortions that may be dynamic.

  20. Elastic and anelastic relaxations associated with the incommensurate structure of Pr0.48Ca0.52MnO3

    NASA Astrophysics Data System (ADS)

    Carpenter, Michael A.; Howard, Christopher J.; McKnight, Ruth E. A.; Migliori, Albert; Betts, Jon B.; Fanelli, Victor R.

    2010-10-01

    The elastic and anelastic properties of a polycrystalline sample of Pr0.48Ca0.52MnO3 have been investigated by resonant ultrasound spectroscopy, as a function of temperature (10-1130 K) and magnetic field strength (0-15 T). Marked softening of the shear modulus as the Pnma↔incommensurate phase transition at ˜235K in zero field is approached from either side is consistent with pseudoproper ferroelastic character, driven by an order parameter with Γ3+ symmetry associated with Jahn-Teller ordering. This is accompanied by an increase in attenuation just below the transition point. The attenuation remains relatively high down to ˜80K , where there is a distinct Debye peak. It is attributed to coupling of shear strain with the Γ3+ order parameter which, in turn, controls the repeat distance of the incommensurate structure. Kinetic data extracted from the Debye peak suggest that the rate-controlling process could be related to migration of polarons. Elastic softening and stiffening as a function of magnetic field at constant temperatures between 177 and ˜225K closely resembles the behavior as a function of temperature at 0, 5, and 10 T and is consistent with thermodynamically continuous behavior for the phase transition in both cases. This overall pattern can be rationalized in terms of linear/quadratic coupling between the Γ3+ order parameter and an order parameter with Σ1 or Σ2 symmetry. It is also consistent with a dominant role for spontaneous strains in determining the strength of coupling, evolution of the incommensurate microstructure, and equilibrium evolution of the Jahn-Teller ordered structure through multicomponent order-parameter space.

  1. The ÖX˜ absorption of vinoxy radical revisited: Normal and Herzberg-Teller bands observed via cavity ringdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Thomas, Phillip S.; Chhantyal-Pun, Rabi; Kline, Neal D.; Miller, Terry A.

    2010-03-01

    The ÖX˜ electronic absorption spectrum of vinoxy radical has been investigated using room temperature cavity ringdown spectroscopy. Analysis of the observed bands on the basis of computed vibrational frequencies and rotational envelopes reveals that two distinct types of features are present with comparable intensities. The first type corresponds to "normal" allowed electronic transitions to the origin and symmetric vibrations in the à state. The second type is interpreted in terms of excitations to asymmetric à state vibrations, which are only vibronically allowed by Herzberg-Teller coupling to the B˜ state. Results of electronic structure calculations indicate that the magnitude of the Herzberg-Teller coupling is appropriate to produce vibronically induced transitions with intensities comparable to those of the normal bands.

  2. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sissa, Cristina; Delchiaro, Francesca; Di Maiolo, Francesco

    Essential-state models efficiently describe linear and nonlinear spectral properties of different families of charge-transfer chromophores. Here, the essential-state machinery is applied to the calculation of the early-stage dynamics after ultrafast (coherent) excitation of polar and quadrupolar chromophores. The fully non-adiabatic treatment of coupled electronic and vibrational motion allows for a reliable description of the dynamics of these intriguing systems. In particular, the proposed approach is reliable even when the adiabatic and harmonic approximations do not apply, such as for quadrupolar dyes that show a multistable, broken-symmetry excited state. Our approach quite naturally leads to a clear picture for a dynamicalmore » Jahn-Teller effect in these systems. The recovery of symmetry due to dynamical effects is however disrupted in polar solvents where a static symmetry lowering is observed. More generally, thermal disorder in polar solvents is responsible for dephasing phenomena, damping the coherent oscillations with particularly important effects in the case of polar dyes.« less

  3. A variational theory of Hall effect of Anderson lattice model: Application to colossal magnetoresistance manganites (Re1-x Ax MnO3)

    NASA Astrophysics Data System (ADS)

    Panwar, Sunil; Kumar, Vijay; Singh, Ishwar

    2017-10-01

    An anomalous Hall constant RH has been observed in various rare earth manganites doped with alkaline earths namely Re1-xAxMnO3 (where Re = La, Pr, Nd etc., and A = Ca, Sr, Ba etc.) which exhibit colossal magnetoresistance (CMR), metal- insulator transition and many other poorly understood phenomena. We show that this phenomenon of anomalous Hall constant can be understood using two band (ℓ-b) Anderson lattice model Hamiltonian alongwith (ℓ-b) hybridization recently studied by us for manganites in the strong electron-lattice Jahn-Teller (JT) coupling regime an approach similar to the two - fluid models. We use a variational method in this work to study the temperature variation of Hall constant RH (T) in these compounds. We have already used this variational method to study the zero field electrical resistivity ρ (T) and magnetic susceptibility of doped CMR manganites. In the present study, we find that the Hall constant RH (T) reduces with increasing magnetic field parameters h&m and the metal-insulator transition temperature (Tρ) shifts towards higher temperature region. We have also observed the role of the model parameters e.g. local Coulomb repulsion U, Hund's rule coupling JH between eg spins and t2g spins, ferromagnetic nearest neighbor exchange coupling JF between t2g core spins and hybridization Vk between ℓ-polarons and d-electrons on Hall constant RH (T) of these materials at different magnetic fields. Here we find that RH (T) for a particular value of h and m shows a rapid initial increase, followed by a sharp peak at low temperature say 50 K in our case and a slow decrease at high temperatures, resembling with the key feature of many CMR compounds like La0.8Ba0.2 MnO3.The magnitude of RH (T) reduces and the anomaly (sharp peak) in RH becomes broader and shifts towards higher temperature region on increasing Vk or JH or doping x and even vanishes on further increasing these parameters. Our results of anomalous Hall constant (RH) have same

  4. Fast collimated neutron flux measurement using stilbene scintillator and flashy analog-to-digital converter in JT-60U

    NASA Astrophysics Data System (ADS)

    Ishikawa, M.; Itoga, T.; Okuji, T.; Nakhostin, M.; Shinohara, K.; Hayashi, T.; Sukegawa, A.; Baba, M.; Nishitani, T.

    2006-10-01

    A line-integrated neutron emission profile is routinely measured using the radial neutron collimator system in JT-60U tokamak. Stilbene neuron detectors (SNDs), which combine a stilbene organic crystal scintillation detector (SD) with an analog neutron-gamma pulse shape discrimination (PSD) circuit, have been used to measure collimated neutron flux. Although the SND has many advantages as a neutron detector, the maximum count rate is limited up to ˜1×105counts/s due to the analog PSD circuit. To overcome this issue, a digital signal processing system (DSPS) using a flash analog-to-digital converter (Acqiris DC252, 8GHz, 10bits) has been developed at Cyclotron and Radioisotope Center in Tohoku University. In this system anode signals from photomultiplier of the SD are directory stored and digitized. Then, the PSD between neutrons and gamma rays is performed using software. The DSPS has been installed in the vertical neutron collimator system in JT-60U and applied to deuterium experiments. It is confirmed that the PSD is sufficiently performed and collimated neutron flux is successfully measured with count rate up to ˜5×105counts/s without the effect of pileup of detected pulses. The performance of the DSPS as a neutron detector, which supersedes the SND, is demonstrated.

  5. Thermo physical Properties of Multiferroic Rare Earth Manganite GdMnO3

    NASA Astrophysics Data System (ADS)

    Choithrani, Renu; Gaur, N. K.

    2008-04-01

    We have investigated the thermophysical properties of multiferroic rare earth manganite GdMnO3 in the temperature range 15 K⩽T⩽300 K. We have applied interatomic potential to study the Specific heat (C) as a function of temperature. The calculated Specific heat values are closer to the available experimental data. At room temperature, the orthorhombic GdMnO3 phase is indicative of a strong Jahn-Teller distortion. In addition, we have reported the cohesive energy (φ), molecular force constant (f), compressibility (β), Restrahalen frequency (ν0), Debye temperature (ΘD) and Groneisen parameter (γ) at temperature 15 K⩽T⩽300 K.

  6. Isotropic Kink and Quasiparticle Excitations in the Three-Dimensional Perovskite Manganite La_{0.6}Sr_{0.4}MnO_{3}.

    PubMed

    Horiba, Koji; Kitamura, Miho; Yoshimatsu, Kohei; Minohara, Makoto; Sakai, Enju; Kobayashi, Masaki; Fujimori, Atsushi; Kumigashira, Hiroshi

    2016-02-19

    In order to reveal the many-body interactions in three-dimensional perovskite manganites that show colossal magnetoresistance, we performed an in situ angle-resolved photoemission spectroscopy on La_{0.6}Sr_{0.4}MnO_{3} and investigated the behavior of quasiparticles. We observed quasiparticle peaks near the Fermi momentum in both the electron and the hole bands, and clear kinks throughout the entire hole Fermi surface in the band dispersion. This isotropic behavior of quasiparticles and kinks suggests that polaronic quasiparticles produced by the coupling of electrons with Jahn-Teller phonons play an important role in the colossal magnetoresistance properties of the ferromagnetic metallic phase of three-dimensional manganites.

  7. Ultrafast optically induced ferromagnetic/anti-ferromagnetic phase transition in GdTiO3 from first principles

    NASA Astrophysics Data System (ADS)

    Khalsa, Guru; Benedek, Nicole A.

    2018-03-01

    Epitaxial strain and chemical substitution have been the workhorses of functional materials design. These static techniques have shown immense success in controlling properties in complex oxides through the tuning of subtle structural distortions. Recently, an approach based on the excitation of an infrared active phonon with intense midinfrared light has created an opportunity for dynamical control of structure through special nonlinear coupling to Raman phonons. We use first-principles techniques to show that this approach can dynamically induce a magnetic phase transition from the ferromagnetic ground state to a hidden antiferromagnetic phase in the rare earth titanate GdTiO3 for realistic experimental parameters. We show that a combination of a Jahn-Teller distortion, Gd displacement, and infrared phonon motion dominate this phase transition with little effect from the octahedral rotations, contrary to conventional wisdom.

  8. Self-trapping of the d- d charge transfer exciton in bulk NiO evidenced by X-ray excited luminescence

    NASA Astrophysics Data System (ADS)

    Sokolov, V. I.; Pustovarov, V. A.; Churmanov, V. N.; Ivanov, V. Yu.; Gruzdev, N. B.; Sokolov, P. S.; Baranov, A. N.; Moskvin, A. S.

    2012-07-01

    Soft X-ray (XUV) excitation did make it possible to avoid the predominant role of the surface effects in luminescence of NiO and revealed a bulk luminescence with a puzzling well isolated doublet of very narrow lines with close energies near 3.3 eV which is assigned to recombination transitions in self-trapped d- d charge transfer (CT) excitons formed by coupled Jahn-Teller Ni+ and Ni3+ centers. The conclusion is supported both by a comparative analysis of the CT luminescence spectra for NiO and solid solutions Ni x Zn1 - x O, and by a comprehensive cluster model assignment of different p- d and d- d CT transitions, their relaxation channels. To the best of our knowledge, it is the first observation of the luminescence due to self-trapped d- d CT excitons.

  9. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    NASA Astrophysics Data System (ADS)

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Shimojo, Fuyuki; Vashishta, Priya

    2015-12-01

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10-13 s from the passage of shock front, lateral collision produces NO2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10-12 s, shock normal to multilayers becomes more reactive, producing H2O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  10. Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

    NASA Astrophysics Data System (ADS)

    de P. R. Moreira, Ibério; Dovesi, Roberto; Roetti, Carla; Saunders, Victor R.; Orlando, Roberto

    2000-09-01

    The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

  11. Specific features of nonvalent interactions in orthorhombic perovskites

    NASA Astrophysics Data System (ADS)

    Serezhkin, V. N.; Pushkin, D. V.; Serezhkina, L. B.

    2014-07-01

    It is established that isostructural orthorhombic perovskites ABO3 (sp. gr. Pnma in different systems, no. 62, Z = 4), depending on the specificity of nonvalent interactions (which determine the combinatorial-topological type of the Voronoi-Dirichlet polyhedra (VDPs) of four basis atoms), are divided into ten different stereotypes. It is shown by the example of 259 perovskites belonging to the DyCrO3 stereotype that VDP characteristics can be used to quantitatively estimate the distortion of BO6 octahedra, including that caused by the Jahn-Teller effect. It is found that one of the causes of the distortion of the coordination polyhedra of atoms in the structure of orthorhombic perovskites is heteroatomic metal-metal interactions, for which the interatomic distances are much shorter than the sum of the Slater radii of A and B atoms.

  12. Feasibility of a far infrared laser based polarimeter diagnostic system for the JT-60SA fusion experiment

    NASA Astrophysics Data System (ADS)

    Boboc, A.; Gil, C.; Terranova, D.; Orsitto, F. P.; Soare, S.; Lotte, P.; Sozzi, C.; Imazawa, R.; Kubo, H.

    2018-07-01

    JT-60SA is the large Tokamak device that is being built in Japan under the Broader Approach Satellite Tokamak Programme and the Japanese National Programme and will operate as a satellite machine for ITER. The main goal of the JT-60SA Programme is to provide valuable information for the ITER steady-state scenario and for the design of DEMO, where the real-time control of the safety factor profile is very important, in connection with both MHD stability and plasma confinement. It has been demonstrated in this work that to this end polarimetry measurements are necessary, in particular in order to reconstruct the safety factor profile in reversed shear scenarios. In this paper we present the main steps of a conceptual feasibility study of a multi-channel polarimeter diagnostic and the resulting optimised geometry. In this study, magnetic scenario modelling, a realistic CAD-driven design and long-term operation requirements, rarely even considered at this stage, have been considered. It is shown that a far infrared polarimeter system, with a laser operating at a wavelength of 194.7 μm and up to twelve channels can be envisaged for JT-60SA. The top requirements can be attained, i.e., that the polarimeter, together with other diagnostic measurements, should provide q-profile reconstruction with an accuracy of 10% for the entire plasma cycle and suitable time resolution for real-time applications, in particular in high density and ITER-relevant plasma scenarios.

  13. Assessment of the accuracy of plasma shape reconstruction by the Cauchy condition surface method in JT-60SA

    NASA Astrophysics Data System (ADS)

    Miyata, Y.; Suzuki, T.; Takechi, M.; Urano, H.; Ide, S.

    2015-07-01

    For the purpose of stable plasma equilibrium control and detailed analysis, it is essential to reconstruct an accurate plasma boundary on the poloidal cross section in tokamak devices. The Cauchy condition surface (CCS) method is a numerical approach for calculating the spatial distribution of the magnetic flux outside a hypothetical surface and reconstructing the plasma boundary from the magnetic measurements located outside the plasma. The accuracy of the plasma shape reconstruction has been assessed by comparing the CCS method and an equilibrium calculation in JT-60SA with a high elongation and triangularity of plasma shape. The CCS, on which both Dirichlet and Neumann conditions are unknown, is defined as a hypothetical surface located inside the real plasma region. The accuracy of the plasma shape reconstruction is sensitive to the CCS free parameters such as the number of unknown parameters and the shape in JT-60SA. It is found that the optimum number of unknown parameters and the size of the CCS that minimizes errors in the reconstructed plasma shape are in proportion to the plasma size. Furthermore, it is shown that the accuracy of the plasma shape reconstruction is greatly improved using the optimum number of unknown parameters and shape of the CCS, and the reachable reconstruction errors in plasma shape and locations of strike points are within the target ranges in JT-60SA.

  14. Atomic-scale understanding of non-stoichiometry effects on the electrochemical performance of Ni-rich cathode materials

    NASA Astrophysics Data System (ADS)

    Kong, Fantai; Liang, Chaoping; Longo, Roberto C.; Zheng, Yongping; Cho, Kyeongjae

    2018-02-01

    As the next-generation high energy capacity cathode materials for Li-ion batteries, Ni-rich oxides face the problem of obtaining near-stoichiometric phases due to excessive Ni occupying Li sites. These extra-Ni-defects drastically affect the electrochemical performance. Despite of its importance, the fundamental correlation between such defects and the key electrochemical properties is still poorly understood. In this work, using density-functional-theory, we report a comprehensive study on the effects of non-stoichiometric phases on properties of Ni-rich layered oxides. For instance, extra-Ni-defects trigger charge disproportionation reaction within the system, alleviating the Jahn-Teller distortion of Ni3+ ions, which constitutes an important reason for their low formation energies. Kinetic studies of these defects reveal their immobile nature, creating a "pillar effect" that increases the structural stability. Ab initio molecular dynamics revealed Li depletion regions surrounding extra-Ni-defects, which are ultimate responsible for the arduous Li diffusion and re-intercalation, resulting in poor rate performance and initial capacity loss. Finally, the method with combination of high valence cation doping and ion-exchange synthesis is regarded as the most promising way to obtain stoichiometric oxides. Overall, this work not only deepens our understanding of non-stoichiometric Ni-rich layered oxides, but also enables further optimizations of high energy density cathode materials.

  15. DC-9 flight demonstration program with refanned JT8D engines. Volume 4: Flyover noise

    NASA Technical Reports Server (NTRS)

    1975-01-01

    Flyover noise tests were conducted to determine the noise reductions achievable by modifying the engines and nacelles of DC-9-30 airplanes. The two stage fan of the JT8D-9 engine was replaced with a larger diameter, single stage fan and sound absorbing materials were incorporated in the engines and nacelles. The noise levels were determined to be 95.3 EPNdB at the sideline, 96.2 EPNdB for a full thrust takeoff, 87.5 EPNdB for takeoff with thrust cutback, and 97.4 EPNdB for landing approach. The noise reductions relative to the hardwall JT8D-9 were 8.2 EPNdB for takeoff with cutback and 8.7 EPNdB for landing. The 90 EPNdB noise contour areas were reduced by 40% for missions requiring maximum design takeoff and landing weights. For typical mission weights, the reductions were 19% for full thrust takeoff and 34% for takeoff with cutback. The 95 EPNdB contour areas were reduced by 50% for takeoff and 30% for takeoff with cutback for both missions.

  16. Gamow-Teller Strength in the Continuum Studied via the (p,n) Reaction

    NASA Astrophysics Data System (ADS)

    Wakasa, T.; Hatanaka, K.; Sakai, H.; Fujita, S.; Nonaka, T.; Ohnishi, T.; Yako, K.; Sekiguchi, K.; Okamura, H.; Otsu, H.; Ishida, S.; Sakamoto, N.; Uesaka, T.; Satou, Y.; Greenfield, M. B.

    2002-09-01

    The double differential cross sections for θ1ab between 0.0° and 14.7° and the polarization transfer coefficient DNN(0°) for the 27 Al(vec {p},vec {n}) reaction have been measured at a bombarding energy of 295 MeV. A multipole decomposition technique is applied for the cross section data to extract L = 0, 1, 2, and 3 contributions. The Gamow-Teller (GT) strength B(GT) deduced from the L = 0 contribution is compared with the B(GT) values calculated in a full sd shell-model space. The sum of B(GT) values up to 20 MeV excitation is Sβ- = 4.0 ± 0.1 ± 0.1. A fairly large L = 0 contribution is observed in the continuum region up to 50 MeV, which could be in part ascribed to the quenched GT strength. A limit on the effect that the Δ(1232)-isobar nucleon-hole admixture has upon the GT strength is estimated.

  17. Phase 2 program on ground test of refanned JT8D turbofan engines and nacelles for the 727 airplane. Volume 1: Summary

    NASA Technical Reports Server (NTRS)

    1975-01-01

    The propulsion performance, acoustic, structural, and systems changes to a 727-200 airplane retrofitted with a refan modification of the JT8D turbofan engine are evaluated. Model tests, design of certifiable airplane retrofit kit hardware, manufacture of test hardware, ground test of a current production JT8D engine, followed by test of the same engine modified to the refan configuration, detailed analyses of the retrofit impact on airplane airworthiness, performance, and noise, and a preliminary analysis of retrofit costs are included. Results indicate that the refan retrofit of the 727-200 would be certifiable and would result in a 6-to 8 EPNdb reduction in effective perceived noise level (EPNL) at the FAR 36 measuring points and an annoyance-weighted footprint area reduction of 68% to 83%. The installed refan engine is estimated to provide 14% greater takeoff thrust at zero velocity and 10% greater thrust at 100 kn (51.4 m/s). There would be an approximate 0.6% increase in cruise specific fuel consumption (SFC). The refan engine performance in conjunction with the increase in stalled weight results in a range reduction of approximately 15% over the unmodified airplane at the same brake release gross weight (BRGW), with a block fuel increase of 1.5% to 3%. With the particular model 727 that was studied, however, it is possible to operate the airplane (with minor structural modifications) at a higher BRGW and increase the range up to approximately 15% relative to the nonrefanned airplane (with equal or slightly increased noise levels). The JT8D refan engine also improves the limited-field range of the airplane.

  18. Predictive modelling of JT-60SA high-beta steady-state plasma with impurity accumulation

    NASA Astrophysics Data System (ADS)

    Hayashi, N.; Hoshino, K.; Honda, M.; Ide, S.

    2018-06-01

    The integrated modelling code TOPICS has been extended to include core impurity transport, and applied to predictive modelling of JT-60SA high-beta steady-state plasma with the accumulation of impurity seeded to reduce the divertor heat load. In the modelling, models and conditions are selected for a conservative prediction, which considers a lower bound of plasma performance with the maximum accumulation of impurity. The conservative prediction shows the compatibility of impurity seeding with core plasma with high-beta (β N  >  3.5) and full current drive conditions, i.e. when Ar seeding reduces the divertor heat load below 10 MW m‑2, its accumulation in the core is so moderate that the core plasma performance can be recovered by additional heating within the machine capability to compensate for Ar radiation. Due to the strong dependence of accumulation on the pedestal density gradient, high separatrix density is important for the low accumulation as well as the low divertor heat load. The conservative prediction also shows that JT-60SA has enough capability to explore the divertor heat load control by impurity seeding in high-beta steady-state plasmas.

  19. The Renner-Teller effect in HCCCl(+)(X̃(2)Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations.

    PubMed

    Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

    2015-05-21

    The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

  20. Assessment of the accuracy of plasma shape reconstruction by the Cauchy condition surface method in JT-60SA

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Miyata, Y.; Suzuki, T.; Takechi, M.

    2015-07-15

    For the purpose of stable plasma equilibrium control and detailed analysis, it is essential to reconstruct an accurate plasma boundary on the poloidal cross section in tokamak devices. The Cauchy condition surface (CCS) method is a numerical approach for calculating the spatial distribution of the magnetic flux outside a hypothetical surface and reconstructing the plasma boundary from the magnetic measurements located outside the plasma. The accuracy of the plasma shape reconstruction has been assessed by comparing the CCS method and an equilibrium calculation in JT-60SA with a high elongation and triangularity of plasma shape. The CCS, on which both Dirichletmore » and Neumann conditions are unknown, is defined as a hypothetical surface located inside the real plasma region. The accuracy of the plasma shape reconstruction is sensitive to the CCS free parameters such as the number of unknown parameters and the shape in JT-60SA. It is found that the optimum number of unknown parameters and the size of the CCS that minimizes errors in the reconstructed plasma shape are in proportion to the plasma size. Furthermore, it is shown that the accuracy of the plasma shape reconstruction is greatly improved using the optimum number of unknown parameters and shape of the CCS, and the reachable reconstruction errors in plasma shape and locations of strike points are within the target ranges in JT-60SA.« less

  1. New Baxter phase in the Ashkin-Teller model on a cubic lattice

    NASA Astrophysics Data System (ADS)

    Santos, J. P.; Rosa, D. S.; Sá Barreto, F. C.

    2018-02-01

    The mean field theory results are obtained from the Bogoliubov inequality for the spin-1/2 Ashkin-Teller model on a cubic lattice for different cluster sizes. The phase diagram, magnetization and free energy are obtained. From those expressions we observed a new phase in the model. Denoted in the course of this work by Baxter(2) this new phase presents 〈 S 〉 ≠ 〈 σ 〉 ≠ 0. The phase transitions between the Baxter(2) and the others well known phases for the model are studied and classified.

  2. JT9D-70/59 Improved High Pressure Turbine Active Clearance Control System. [for specific fuel consumption improvement

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.

    1979-01-01

    The JT9D-70/59 high pressure turbine active clearance control system was modified to provide reduction of blade tip clearance when the system is activated during cruise operation. The modification increased the flow capacity and air impingement effectiveness of the cooling air manifold to augment turbine case shrinkage capability, and increased responsiveness of the airseal clearance to case shrinkage. The simulated altitude engine testing indicated a significant improvement in specific fuel consumption with the modified system. A 1000 cycle engine endurance test showed no unusual wear or performance deterioration effects on the engine or the clearance control system. Rig tests indicated that the air impingement and seal support configurations used in the engine tests are near optimum.

  3. GeneStoryTeller: a mobile app for quick and comprehensive information retrieval of human genes.

    PubMed

    Eleftheriou, Stergiani V; Bourdakou, Marilena M; Athanasiadis, Emmanouil I; Spyrou, George M

    2015-01-01

    In the last few years, mobile devices such as smartphones and tablets have become an integral part of everyday life, due to their software/hardware rapid development, as well as the increased portability they offer. Nevertheless, up to now, only few Apps have been developed in the field of bioinformatics, capable to perform fast and robust access to services. We have developed the GeneStoryTeller, a mobile application for Android platforms, where users are able to instantly retrieve information regarding any recorded human gene, derived from eight publicly available databases, as a summary story. Complementary information regarding gene-drugs interactions, functional annotation and disease associations for each selected gene is also provided in the gene story. The most challenging part during the development of the GeneStoryTeller was to keep balance between storing data locally within the app and obtaining the updated content dynamically via a network connection. This was accomplished with the implementation of an administrative site where data are curated and synchronized with the application requiring a minimum human intervention. © The Author(s) 2015. Published by Oxford University Press.

  4. JT8D revised high-pressure turbine cooling and other outer air seal program

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.

    1979-01-01

    The JT8D high pressure turbine was revised to reduce leakage between the blade tip shrouds and the outer air seal, and engine testing was performed to determine the effect on performance. The addition of a second knife-edge on the blade tip shroud, the extension of the honeycomb seal land to cover the added knife-edge and an existing spoiler on the shroud, and a material substitution in the seal support ring to improve thermal growth characteristics are included. A relocation of the blade cooling air discharge to insure adequate cooling flow is required. Significant specific fuel consumption and exhaust gas temperature improvements were demonstrated with the revised turbine in sea level and simulated altitude engine tests. Inspection of the revised seal hardware after these tests showed no unusual wear or degradation.

  5. A survey of ab initio conical intersections for the H+H2 system

    NASA Astrophysics Data System (ADS)

    Halász, Gábor; Vibók, Ágnes; Mebel, Alexander M.; Baer, Michael

    2003-02-01

    In this article we present a survey of the various conical intersections which govern potential transitions between the three lower electronic states for the title molecular system. It was revealed that these three states, for a given fixed HH distance, RHH, usually form four conical intersections: two, between the two lower states and two, between the two upper states. One of the four is the well known equilateral D3h ci and the others are, essentially, C2v cis: One of them is located on the symmetry line perpendicular to the HH axis (just like the D3h ci) and the other two are located on both sides of this symmetry line and in this way form the ci-twins. The study was carried out for four RHH-values, namely, RHH=0.74, 0.5417, 0.52, and 0.4777 Å. It was also established that there exists one single RHH-value designated as R˜HH, located in the interval {0.52, 0.53 Å}, for which all four cis coalesce to become one kind of "super" ci which couples the three states. The numerical study was carried out employing the line integral approach for groups of two and three states. As for the two-state calculations we found that all D3h-cis, at close proximity, are circular (ordinary) Jahn-Teller-type cis, whereas all C2v-cis, at close proximity, are elliptic Jahn-Teller cis [Chem. Phys. Lett 354, 243 (2002)]. Particular attention is given to the 3-state quantization of the nonadiabatic coupling matrix. The quantization is found to be fulfilled in all situations as long as the regions in configuration space are not too far from the relevant cis. In the Discussion and Conclusion we discuss, among other subjects, the possibility to diabatize the adiabatic potential matrix.

  6. Spin-phonon coupling and high-pressure phase transitions of RMnO 3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study

    DOE PAGES

    Mishra, S. K.; Gupta, M. K.; Mittal, R.; ...

    2016-06-22

    Here, we report inelastic neutron scattering measurements over 7–1251 K in CaMnO 3 covering various phase transitions, and over 6–150 K in PrMnO 3 covering the magnetic transition. The excitations around 20 meV in CaMnO 3 and at 17 meV in PrMnO 3 at low temperatures are found to be associated with magnetic origin. We observe coherent magnetic neutron scattering in localized regions in reciprocal space and show it to arise from long-range correlated magnetic spin-waves below the magnetic transition temperature (TN) and short-range stochastic spin-spin fluctuations above T N. In spite of the similarity of the structure of themore » two compounds, the neutron inelastic spectrum of PrMnO 3 exhibits broad features at 150 K unlike well-defined peaks in the spectrum of CaMnO 3. This might result from the difference in the nature of interactions in the two compounds (magnetic and Jahn-Teller distortion). Ab initio phonon calculations have been used to interpret the observed phonon spectra. The ab initio calculations at high pressures show that the variations of Mn-O distances are isotropic for CaMnO 3 and highly anisotropic for PrMnO 3. The calculation in PrMnO 3 shows the suppression of Jahn-Teller distortion and simultaneous insulator-to-metal transition. It appears that this transition may not be associated with the occurrence of the tetragonal phase above 20 GPa as reported in the literature, since the tetragonal phase is found to be dynamically unstable, although it is found to be energetically favored over the orthorhombic phase above 20 GPa. CaMnO 3 does not show any phase transition up to 60 GPa.« less

  7. DC-9 Flight Demonstration Program with Refanned JT8D Engines. Volume 3; Performance and Analysis

    NASA Technical Reports Server (NTRS)

    1975-01-01

    The JT8D-109 engine has a sea level static, standard day bare engine takeoff thrust of 73,840 N. At sea level standard day conditions the additional thrust of the JT8D-109 results in 2,040 kg additional takeoff gross weight capability for a given field length. Range loss of the DC-9 Refan airplane for long range cruise was determined. The Refan airplane demonstrated stall, static longitudinal stability, longitudinal control, longitudinal trim, minimum control speeds, and directional control characteristics similar to the DC-9-30 production airplane and complied with airworthiness requirements. Cruise, climb, and thrust reverser performance were evaluated. Structural and dynamic ground test, flight test and analytical results substantiate Refan Program requirements that the nacelle, thrust reverser hardware, and the airplane structural modifications are flightworthy and certifiable and that the airplane meets flutter speed margins. Estimated unit cost of a DC-9 Refan retrofit program is 1.338 million in mid-1975 dollars with about an equal split in cost between airframe and engine.

  8. Magnetic properties of the Fe{sup II} spin crossover complex in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.j; Iguchi, Motoi; Oku, Takeo

    2010-04-15

    Influence of chemical substitution in the Fe{sup II} spin crossover complex on magnetic properties in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol) as a protective colloid was investigated near its high spin/low spin (HS/LS) phase transition. The obvious bi-stability of the HS/LS phase transition was considered by the identification of multiple spin states between the quintet (S=2) states to single state (S=0) across the excited triplet state (S=1). Magnetic parameters of gradual shifts of anisotropy g-tensor supported by the molecular distortion of the spin crossover complex would arise from a Jahn-Teller effect regarding ligand field theory on the basis ofmore » a B3LYP density functional theory using electron spin resonance (ESR) spectrum and X-ray powder diffraction. - Graphical abstract: AFM surface image of the emulsion particles with the spin crossover complex.« less

  9. Magnetic phase transition in layered inorganic-organic hybrid (C12H25NH3)2CuCl4

    NASA Astrophysics Data System (ADS)

    Bochalya, Madhu; Kumar, Sunil; Kanaujia, Pawan K.; Prakash, G. Vijaya

    2018-05-01

    Inorganic-organic (IO) hybrids are material systems which have become an interesting theme of research for physicist and chemists recently due to the possibility of engineering specific magnetic, thermal or optoelectronic properties by playing around with the transition metal, halides and the organic components. Our experiments on (C12H25NH3)2CuCl4 show that the system exhibits a long range ferromagnetic order below ˜11 K. In such an inorganic-organic hybrid system, Jahn-Teller distortion of the copper ions results into a weak ferromagnetic order as compared to the antiferromagnetic spin-spin exchange in the pure inorganic CuCl2 compound. Moreover, this particular hybrid system also exhibits photoluminescence when excited below absorption maximum related to charge transfer peak though the effect is much weaker as compared to that in extensively studied other MX4-based (M = Sn, Pb; X = Cl, Br, I) counterparts.

  10. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V.

    Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of π-electrons in C{sub 6} rings to interbonds. A number of different undistorted and distorted structures are established both with aligned and with transversal mutual orientation of benzene and graphene. The vibronic interactions causing distortions of bound states are found, by using a combination of analytical and numerical considerations. This allows one to determine all electronic transitions of π-electrons without explicit numerical calculations of excited states, to find the conical intersections of potentials, and to show that themore » mechanism of distortions is the pseudo-Jahn-Teller effect. It is found that the aligned distorted benzene molecule placed between two graphene sheets makes a chemical bond with both of them, which may be used for fastening of graphene sheets together.« less

  11. Excited States of the divacancy in SiC

    NASA Astrophysics Data System (ADS)

    Bockstedte, Michel; Garratt, Thomas; Ivady, Viktor; Gali, Adam

    2014-03-01

    The divacancy in SiC - a technologically mature material that fulfills the necessary requirements for hosting defect based quantum computing - is a good candidate for implementing a solid state quantum bit. Its ground state is isovalent to the NV center in diamond as demonstrated by density functional theory (DFT). Furthermore, coherent manipulation of divacancy spins in SiC has been demonstrated. The similarities to NV might indicate that the same inter system crossing (ICS) from the high to the low spin state is responsible for its spin-dependent fluorescent signal. By DFT and a DFT-based multi-reference hamiltonian we analyze the excited state spectrum of the defects. In contrast to the current picture of the spin dynamics of the NV center, we predict that a static Jahn-Teller effect in the first excited triplet states governs an ICS both with the excited and ground state of the divacancy.

  12. Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4.

    PubMed

    Lu, Jun-Bo; Jian, Jiwen; Huang, Wei; Lin, Hailu; Li, Jun; Zhou, Mingfei

    2016-11-16

    The experimentally known highest oxidation state of iron has been determined to be Fe(vi) so far. Here we report a combined matrix-isolation infrared spectroscopic and theoretical study of two interconvertible iron oxide anions: a dioxoiron peroxide complex [(η 2 -O 2 )FeO 2 ] - with a C 2v -structure and a tetroxide FeO 4 - with a D 2d tetrahedral structure, which are formed by co-condensation of laser-ablated iron atoms and electrons with O 2 /Ar mixtures at 4 K. Quantum chemistry theoretical studies indicate that the Jahn-Teller distorted tetroxide FeO 4 - anion is a d 1 species with hereto the highest iron formal oxidation state Fe(vii).

  13. Response functions for dimers and square-symmetric molecules in four-wave-mixing experiments with polarized light

    NASA Astrophysics Data System (ADS)

    Smith, Eric Ryan; Farrow, Darcie A.; Jonas, David M.

    2005-07-01

    Four-wave-mixing nonlinear-response functions are given for intermolecular and intramolecular vibrations of a perpendicular dimer and intramolecular vibrations of a square-symmetric molecule containing a doubly degenerate state. A two-dimensional particle-in-a-box model is used to approximate the electronic wave functions and obtain harmonic potentials for nuclear motion. Vibronic interactions due to symmetry-lowering distortions along Jahn-Teller active normal modes are discussed. Electronic dephasing due to nuclear motion along both symmetric and asymmetric normal modes is included in these response functions, but population transfer between states is not. As an illustration, these response functions are used to predict the pump-probe polarization anisotropy in the limit of impulsive excitation.

  14. DFT calculations of the structures and vibrational spectra of the [Fe(bpy) 3] 2+ and [Ru(bpy) 3] 2+ complexes

    NASA Astrophysics Data System (ADS)

    Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

    2008-09-01

    Structures of the [M(bpy) 3] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1E MLCT excited state.

  15. Recovery of Retained Tritium from Graphite Tile of JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Takeishi, Toshiharu; Katayama, Kazunari; Nishikawa, Masabumi

    Tritium thermal release and full combustion with oxygen were performed on isotropic graphite tiles used for plasma facing material of JT-60U. Approximately 50-80 % of tritium was released by dry argon gas purge and 20-50 % of tritium was released by humid argon gas purge up to 800-1200 deg. C within one day, respectively. Further several percent of tritium was released by full combustion with oxygen. It was experimentally confirmed that all retained tritium is not released by thermal dry gas purge and by use of isotope exchange reaction at high temperature in such a short period. In the fullmore » combustion operation, isotropic graphite begins to combust at higher temperature than 650 deg. C, but effective combustion temperature was higher than 700 deg. C. Since it is very difficult to heat the graphite tile attached on the wall of vacuum vessel at higher than 700 deg. C, it is considered to be not easy to recover all the tritium retained in the graphite while in the vacuum vessel.« less

  16. Leaf Mass Area, Leaf Carbon and Nitrogen Content, Kougarok Road and Teller Road, Seward Peninsula, Alaska, 2016

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shawn Serbin; Alistair Rogers; Kim Ely

    Carbon, Nitrogen and Leaf Mass Area of leaves sampled from locations on the Kougarok Rd (transect A) and Teller Rd NGEE Arctic study sites, Seward Peninsula, Alaska. Species include: Alnus viridis spp. fruticosa, Arctostaphylos rubra, Betula glandulosa, Chamerion latifolium, Petasites frigidus, Salix alaxensis, Salix glauca, Salix pulchra, Salix richardsonii and Vaccinium uliginosum.

  17. Electronic structures and geometries of the XF{sub 3} (X = Cl, Br, I, At) fluorides

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sergentu, Dumitru-Claudiu; CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3; Amaouch, Mohamed

    The potential energy surfaces of the group 17 XF{sub 3} (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C{sub 2v} structures are computed for ClF{sub 3}, BrF{sub 3}, and IF{sub 3}, while we predict that an average D{sub 3h} structure would be experimentally observed for AtF{sub 3}. Electron correlation and scalar relativistic effects strongly reduce the energy difference between the D{sub 3h} geometry and the C{sub 2v} one, along the XF{sub 3} series, and in the X = At case, spin-orbit couplingmore » also slightly reduces this energy difference. AtF{sub 3} is a borderline system where the D{sub 3h} structure becomes a minimum, i.e., the pseudo-Jahn-Teller effect is inhibited since electron correlation and scalar-relativistic effects create small energy barriers leading to the global C{sub 2v} minima, although both types of effects interfere.« less

  18. Off-axis fishbone-like instability and excitation of resistive wall modes in JT-60U and DIII-D

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Okabayashi, M.; Solomon, W. M.; Budny, R. V.

    2011-05-15

    An energetic-particle (EP)-driven ''off-axis-fishbone-like mode (OFM)'' often triggers a resistive wall mode (RWM) in JT-60U and DIII-D devices, preventing long-duration high-{beta}{sub N} discharges. In these experiments, the EPs are energetic ions (70-85 keV) injected by neutral beams to produce high-pressure plasmas. EP-driven bursting events reduce the EP density and the plasma rotation simultaneously. These changes are significant in high-{beta}{sub N} low-rotation plasmas, where the RWM stability is predicted to be strongly influenced by the EP precession drift resonance and by the plasma rotation near the q=2 surface (kinetic effects). Analysis of these effects on stability with a self-consistent perturbation tomore » the mode structure using the MARS-K code showed that the impact of EP losses and rotation drop is sufficient to destabilize the RWM in low-rotation plasmas, when the plasma rotation normalized by Alfven frequency is only a few tenths of a percent near the q=2 surface. The OFM characteristics are very similar in JT-60U and DIII-D, including nonlinear mode evolution. The modes grow initially like a classical fishbone, and then the mode structure becomes strongly distorted. The dynamic response of the OFM to an applied n=1 external field indicates that the mode retains its external kink character. These comparative studies suggest that an energetic particle-driven 'off-axis-fishbone-like mode' is a new EP-driven branch of the external kink mode in wall-stabilized plasmas, analogous to the relationship of the classical fishbone branch to the internal kink mode.« less

  19. Time-of-flight neutron powder diffraction study on the third row transition metal hexafluorides WF6, OsF6, and PtF6

    NASA Astrophysics Data System (ADS)

    Marx, R.; Seppelt, K.; Ibberson, R. M.

    1996-05-01

    A neutron diffraction study on the third-row transition metal hexafluorides MF6 (M≡W, Os, Pt) has been performed using the high resolution neutron powder diffractometer (HRPD) at the spallation source ISIS, England. The previously unknown structures of the low-temperature phases of OsF6 and PtF6 are reported. WF6, OsF6, and PtF6, which exhibit a (5dt2g)0, (5dt2g)2, and (5dt2g)4 electronic configuration, respectively, are found to be isostructural and crystallize in the UF6 structure, space group Pmnb, (No. 62). The geometry of the MF6 molecules is to good approximation octahedral for each compound, the mean M-F bond length increasing only slightly from 182.5 (W) to 185.0 (Pt). For WF6 deviations from ideal octahedral geometry are only marginally significant [181.8(2) to 183.2(2) pm] and may be interpreted on the basis of packing effects. Deviations for the d2 complex OsF6 are somewhat larger [181.5(2) to 184.4(3) pm] and may be assumed to be caused by packing effects essentially the same as for WF6, in addition to a first-order Jahn-Teller effect arising from the (5dt2g)2 electronic configuration. While eliminating the effects of packing by a comparison of individual M-F bond lengths for WF6 and OsF6, the OsF6 molecule shows to have D4h symmetry with two apical M-F bonds about 1.8 pm longer than the four equatorial bonds as a result of the Jahn-Teller distortion. Only small deviations from ideal octahedral geometry [184.4(3) to 185.8(3) pm] are found for the d4 complex PtF6. Within the series W to Pt a substantial shortening of the F...F van der Waals contact distances is observed. This shortening more than compensates for the increase in the M-F bond lengths and leads to unit cell volumes and cell parameters decreasing continuously from W to Pt. The variation of F...F contact distances and M-F bond lengths may be rationalized in terms of polarization of the F-ligands in the field of the highly charged nuclei of the central atoms which are only incompletely

  20. Development of the negative ion beams relevant to ITER and JT-60SA at Japan Atomic Energy Agency.

    PubMed

    Hanada, M; Kojima, A; Tobari, H; Nishikiori, R; Hiratsuka, J; Kashiwagi, M; Umeda, N; Yoshida, M; Ichikawa, M; Watanabe, K; Yamano, Y; Grisham, L R

    2016-02-01

    In order to realize negative ion sources and accelerators to be applicable to International Thermonuclear Experimental Reactor and JT-60 Super Advanced, a large cesium (Cs)-seeded negative ion source and a multi-aperture and multi-stage electric acceleration have been developed at Japan Atomic Energy Agency (JAEA). Long pulse production and acceleration of the negative ion beams have been independently carried out. The long pulse production of the high current beams has achieved 100 s at the beam current of 15 A by modifying the JT-60 negative ion source. The pulse duration time is increased three times longer than that before the modification. As for the acceleration, a pulse duration time has been also extended two orders of magnitudes from 0.4 s to 60 s. The developments of the negative ion source and acceleration at JAEA are well in progress towards the realization of the negative ion sources and accelerators for fusion applications.

  1. JT8D high pressure compressor performance improvement

    NASA Technical Reports Server (NTRS)

    Gaffin, W. O.

    1981-01-01

    An improved performance high pressure compressor with potential application to all models of the JT8D engine was designed. The concept consisted of a trenched abradable rubstrip which mates with the blade tips for each of the even rotor stages. This feature allows tip clearances to be set so blade tips run at or near the optimum radius relative to the flowpath wall, without the danger of damaging the blades during transients and maneuvers. The improved compressor demonstrated thrust specific fuel consumption and exhaust gas temperature improvements of 1.0 percent and at least 10 C over the takeoff and climb power range at sea level static conditions, compared to a bill-of-material high pressure compressor. Surge margin also improved 4 percentage points over the high power operating range. A thrust specific fuel consumption improvement of 0.7 percent at typical cruise conditions was calculated based on the sea level test results.

  2. Effect of Jahn-Teller ion in zinc sodium sulphate hexahydrate: a case of low hyperfine coupling constant for Cu(II) ion

    NASA Astrophysics Data System (ADS)

    Naidu, K. C.; Shiyamala, C.; Mithira, S.; Natarajan, B.; Venkatesan, R.; Rao, P. S.

    2005-06-01

    Single crystal electron paramagnetic resonance (EPR) studies of Cu(II) doped zinc sodium sulphate hexahydrate are carried out from room temperature (RT) to 123 K. The RT spectra show unresolved hyperfine lines and hence angular variation studies are also carried out at 123 K to obtain spin Hamiltonian parameters. The spin Hamiltonian parameters calculated from the 123 K spectra are: g(11)=2.039, g(22)=2.232, g(33)=2.394, A(11)=5.64 mT, A(22)=4.20 mT, and A(33)=7.94 mT. The g-matrix values at RT and 123 K have matched fairly well with each other. The low hyperfine value (A(33)), obtained at 123 K, has been explained by considering considerable admixture of d(x 2-y 2) ground state with d(z 2) excited state and the delocalization of the unpaired spin density onto the ligands. The admixture coefficients of ground state wave function are: a=0.346, b=0.935, c=0.055, d=0.040, e=-0.040, where a and b correspond to admixture coefficients for d(z 2) and d(x 2-y 2), respectively. Angular variation of Cu(II) resonances in the three orthogonal axes shows that the impurity has entered a substitutional site in the host lattice in place of Zn(II). Bonding parameters, kappa=0.295, P=245.4x10(-4), alpha(2)=0.709, alpha=0.8421 and alpha'=0.6034, have also been calculated to fully characterize the EPR.

  3. Gamow-Teller transitions and neutron-proton-pair transfer reactions

    NASA Astrophysics Data System (ADS)

    Van Isacker, P.; Macchiavelli, A. O.

    2018-05-01

    We propose a schematic model of nucleons moving in spin-orbit partner levels, j = l ± 1/2, to explain Gamow-Teller and two-nucleon transfer data in N = Z nuclei above 40Ca. Use of the LS coupling scheme provides a more transparent approach to interpret the structure and reaction data. We apply the model to the analysis of charge-exchange, 42Ca(3He,t)42Sc, and np-transfer, 40Ca(3He,p)42Sc, reactions data to define the elementary modes of excitation in terms of both isovector and isoscalar pairs, whose properties can be determined by adjusting the parameters of the model (spin-orbit splitting, isovector pairing strength and quadrupole matrix element) to the available data. The overall agreement with experiment suggests that the approach captures the main physics ingredients and provides the basis for a boson approximation that can be extended to heavier nuclei. Our analysis also reveals that the SU(4)-symmetry limit is not realized in 42Sc.

  4. What is the valence of Mn in GaMnN?

    NASA Astrophysics Data System (ADS)

    Nelson, Ryky; Berlijn, Tom; Moreno, Juana; Jarrell, Mark; Ku, Wei

    2014-03-01

    Motivated by the potential high Curie temperature of GaMnN, we investigate the controversial Mn-valence in this diluted magnetic semiconductor. From a first-principles Wannier functions analysis of the high energy Hilbert space we find unambiguously the charge state of Mn to be close to 2 + (d5), but in a mixed spin configuration with average magnetic moments of 4 μB. Using more extended Wannier orbitals to capture the lower-energy physics, we further demonstrate the feasibility of both the effective d4 description (appropriate to deal with the local magnetic moment and Jahn-Teller distortion), and the effective d5 description (relevant to study long-range magnetic order). Our derivation highlights the general richness of low-energy sectors in interacting many-body systems and the generic need for multiple effective descriptions, and advocates for a diminished relevance of atomic valence measured by various experimental probes. This research is supported in part by LA-SiGMA, NSF Award Number #EPS-1003897. TB was supported by DOE CMCSN and as a Wigner Fellow at the Oak Ridge National Laboratory.

  5. High-resolution study of Gamow-Teller excitations in the 42Ca(3He,t )42Sc reaction and the observation of a "low-energy super-Gamow-Teller state"

    NASA Astrophysics Data System (ADS)

    Fujita, Y.; Fujita, H.; Adachi, T.; Susoy, G.; Algora, A.; Bai, C. L.; Colò, G.; Csatlós, M.; Deaven, J. M.; Estevez-Aguado, E.; Guess, C. J.; Gulyás, J.; Hatanaka, K.; Hirota, K.; Honma, M.; Ishikawa, D.; Krasznahorkay, A.; Matsubara, H.; Meharchand, R.; Molina, F.; Nakada, H.; Okamura, H.; Ong, H. J.; Otsuka, T.; Perdikakis, G.; Rubio, B.; Sagawa, H.; Sarriguren, P.; Scholl, C.; Shimbara, Y.; Stephenson, E. J.; Suzuki, T.; Tamii, A.; Thies, J. H.; Yoshida, K.; Zegers, R. G. T.; Zenihiro, J.

    2015-06-01

    To study the Gamow-Teller (GT) transitions from the Tz=+1 nucleus 42Ca to the Tz=0 nucleus 42Sc, where Tz is the z component of isospin T , we performed a (p ,n )-type (3He,t ) charge-exchange reaction at 140 MeV/nucleon and scattering angles around 0∘. With an energy resolution of 29 keV, states excited by GT transitions (GT states) could be studied accurately. The reduced GT transition strengths B (GT) were derived up to the excitation energy of 13 MeV, assuming the proportionality between the cross sections at 0∘ and B (GT) values. The main part of the observed GT transition strength is concentrated in the lowest 0.611-MeV, Jπ=1+ GT state. All the other states at higher energies are weakly excited. Shell-model calculations could reproduce the gross feature of the experimental B (GT) distribution, and random-phase-approximation calculations including an attractive isoscalar interaction showed that the 0.611-MeV state has a collective nature. It was found that this state has all of the properties of a "low-energy super-Gamow-Teller state." It is expected that low-lying Jπ=1+ GT states have T =0 in the Tz=0 nucleus 42Sc. However, T =1 states are situated in a higher energy region. Assuming an isospin-analogous structure in A =42 isobars, analogous T =1 , 1+ states are also expected in 42Ca. Comparing the (3He 42,tCa) 42Sc and 42Ca(p ,p') spectra measured at 0∘, candidates for T =1 GT states could be found in the 10 -12 -MeV region of 42Sc. They were all weakly excited. The mass dependence of the GT strength distributions in Sc isotopes is also discussed.

  6. Identity physics experiment on internal transport barriers in JT-60U and JET

    NASA Astrophysics Data System (ADS)

    de Vries, P. C.; Sakamoto, Y.; Litaudon, X.; Beurskens, M. N. A.; Brix, M.; Crombé, K.; Fujita, T.; Giroud, C.; Hawkes, N. C.; Hayashi, N.; Joffrin, E.; Mantica, P.; Matsunaga, G.; Oyama, N.; Parail, V.; Salmi, A.; Shinohara, K.; Strintzi, D.; Suzuki, T.; Takechi, M.; Takenaga, H.; Tala, T.; Tsalas, M.; Urano, H.; Voitsekhovitch, I.; Yoshida, M.; EFDA contributors, JET; JT-60 Team

    2009-12-01

    A series of experiments have been carried out in 2008 at JT-60U and JET to find common characteristics and explain differences between internal transport barriers (ITBs). The identity experiments succeeded in matching the profiles of most dimensionless parameters at the time ITBs were triggered. Thereafter the q-profile development deviated due to differences in non-inductive current density profile, affecting the ITB. Furthermore, the ITBs in JET were more strongly influenced by the H-mode pedestal or edge localized modes. It was found to be difficult to match the plasma rotation characteristics in both devices. However, the wide range of Mach numbers obtained in these experiments shows that the rotation has little effect on the triggering of ITBs in plasmas with reversed magnetic shear. On the other hand the toroidal rotation and more specifically the rotational shear had an impact on the subsequent growth and allowed the formation of strong ITBs.

  7. Relationship between composition of mixture charged and that in circulation in an auto refrigerant cascade and a J-T refrigerator operating in liquid refrigerant supply mode

    NASA Astrophysics Data System (ADS)

    Sreenivas, Bura; Nayak, H. Gurudath; Venkatarathnam, G.

    2017-01-01

    The composition of the refrigerant mixture in circulation during steady state operation of J-T and allied refrigerators is not the same as that charged due to liquid hold up in the heat exchangers and phase separators, as well as the differential solubility of different refrigerant components in the compressor lubricating oil. The performance of refrigerators/liquefiers operating on mixed refrigerant cycles is dependent on the mixture composition. It is therefore important to charge the right mixture that results in an optimum composition in circulation during steady state operation. The relationship between the charged and circulating composition has been experimentally studied in a J-T refrigerator operating in the liquid refrigerant supply (LRS) mode and an auto refrigerant cascade refrigerator (with a phase separator) operating in the gas refrigerant supply (GRS) mode. The results of the study are presented in this work. The results show that the method presented earlier for J-T refrigerators operating in GRS mode is also applicable in the case of refrigerators studied in this work.

  8. A Theoretical Investigation of the Structure and Reactivity of the Molecular Constituents of Oil Sand and Oil Shale

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Parish, Carol A.

    molecular-based energy storage devices as well as magnetically controllable liquid marbles. 3-5 We have been investigating the small molecule encapsulation properties of POSS and discovered some interesting symmetry breaking processes that need to be better understood in order to use POSS in advanced materials. We have investigated this symmetry breaking mechanism in POSS monocations Si8O12(C(CH3)3)8+ and Si8O12Cl8+, using density functional theory (DFT) and group theory. Under Oh symmetry, these ions possess 2T2g and 2Eg electronic states, respectively, and undergo different symmetry breaking mechanisms. The ground states of Si 8O 12(C(CH 3) 3) 8 + and Si 8O 12Cl 8 + belong to the C 3v and D 4h point groups and are characterized by Jahn-Teller stabilization energies of 3959 and 1328 cm-1, respectively, at the B3LYP/def2-SVP level of theory. The symmetry distortion mechanism in Si 8O 12Cl 8 + is Jahn-Teller type, whereas in Si 8O 12(C(CH 3) 3) 8 + the distortion is a combination of both Jahn-Teller and pseudo-Jahn-Teller effects. The distortion force acting in Si 8O 12(C(CH 3) 3) 8 + is mainly localized on one Si-(tert-butyl) group while in Si 8O 12Cl 8 + it is distributed over the oxygen atoms. The main distortion forces acting on the Si8O12 core arise from the coupling between the electronic state and the vibrational modes; identified as 9t 2g+1e g+3a 2u for the Si 8O 12(C(CH 3) 3) 8 + and 1e g+2e g for Si 8O 12Cl 8 +. This work was published in the Journal of Physical Chemistry A, 2015, 119, 4237-4243.« less

  9. Effects of rare-earth size on the electronic structure of La1−xLuxVO3.

    PubMed

    Chen, B; Laverock, J; Newby, D; McNulty, J F; Smith, K E; Glans, P-A; Guo, J-H; Qiao, R-M; Yang, W-L; Lees, M R; Tung, L D; Singh, R P; Balakrishnan, G

    2015-03-18

    The electronic structure of La(1-x)Lu(x)VO(3)(x = 0, 0.2, 0.6 and 1) single crystals has been investigated using soft x-ray absorption spectroscopy, soft x-ray emission spectroscopy, and resonant soft x-ray inelastic scattering to study the effects of rare-earth size. The x-ray absorption and emission spectra at the O K-edge present a progressive evolution with R-site cation, in agreement with local spin density approximation calculations. This evolution with R, together with the temperature dependence of the O K-edge spectra, is attributed to changes in the crystal structure of La(1-x)Lu(x)VO(3). The crystal-field dd. excitations probed by resonant inelastic x-ray scattering at the V L(3)-edge exhibit an increase in energy and enhanced intensity with the decrease of R-site ionic radius, which is mainly attributed to the increased tilting magnitude of the VO(6) octahedra. Upon cooling to ~95 K, the dd* excitations are prominently enhanced in relative Intensity, in agreement with the formation of the Jahn.Teller distortion int he orbital ordering phase. Additionally, the dd* transitions of the mixed compounds are noticeably suppressed with respect to those of the pure compounds, possibly owing to the formation of C-type orbital ordering induced by large R-site size variances.

  10. Theoretical studies of the EPR parameters and local structures for Cu2+-doped cobalt ammonium phosphate hexahydrate

    NASA Astrophysics Data System (ADS)

    Li, Chao-Ying; Liu, Shi-Fei; Fu, Jin-Xian

    2015-11-01

    High-order perturbation formulas for a 3d9 ion in rhombically elongated octahedral was applied to calculate the electron paramagnetic resonance (EPR) parameters (the g factors, gi, and the hyperfine structure constants Ai, i = x, y, z) of the rhombic Cu2+ center in CoNH4PO4.6H2O. In the calculations, the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the EPR parameters with the local structure of the rhombic Cu2+ center. Based on the calculations, the ligand octahedral (i.e. [Cu(H2O)6]2+ cluster) are found to experience the local bond length variations ΔZ (≈0.213 Å) and δr (≈0.132 Å) along axial and perpendicular directions due to the Jahn-Teller effect. Theoretical EPR parameters based on the above local structure are in good agreement with the observed values; the results are discussed.

  11. Impact of hole doping on spin transition in perovskite-type cobalt oxides.

    PubMed

    Che, Xiangli; Li, Liping; Hu, Wanbiao; Li, Guangshe

    2016-06-28

    Series of perovskite PrCo1-xNixO3-δ (x = 0-0.4) were prepared and carefully investigated to understand the spin state transition driven by hole doping and further to reveal the effect of spin state transition on electronic conduction. It is shown that with increasing doping level, the transition temperature Ts for Co(3+) ions from low-spin (LS) to intermediate-spin (IS) reduces from 211.9 K for x = 0 to 190.5 K for x = 0.4. XPS and FT-IR spectra demonstrate that hole doping promoted this transition due to a larger Jahn-Teller distortion. Moreover, a thermal activation of spin disorder caused by thermal population of the spin states for Co ions has a great impact on the electrical transport of these perovskite samples. This work may shed light on the comprehension of spin transition in cobalt oxides through hole doping, which is promising for finding new strategies of enhancing electronic conduction, especially for energy and catalysis applications.

  12. Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x =0,1/4,1)

    NASA Astrophysics Data System (ADS)

    Korotana, R.; Mallia, G.; Gercsi, Z.; Liborio, L.; Harrison, N. M.

    2014-05-01

    Hybrid-exchange density functional theory calculations are carried out to determine the effects of A-site doping on the electronic and magnetic properties of the manganite series La1-xCaxMnO3. This study focuses on the ground state of an ordered Ca occupancy in a periodic structure. It is shown that the hybrid-exchange functional, Becke three-parameter Lee-Yang-Parr (B3LYP), provides an accurate and consistent description of the electronic structure for LaMnO3, CaMnO3, and La0.75Ca0.25MnO3. We have quantified the relevant structural, magnetic, and electronic energy contributions to the stability of the doped compound. An insight into the exchange coupling mechanism for the low hole density region of the phase diagram, where a polaron (anti-Jahn-Teller) forms, is also provided. This study completes a microscopic description of the lightly doped insulator with an antiferromagnetic-to-ferromagnetic and metal-to-insulator transition.

  13. Lattice dynamics of A Sb2O6 (A =Cu , Co) with trirutile structure

    NASA Astrophysics Data System (ADS)

    Maimone, D. T.; Christian, A. B.; Neumeier, J. J.; Granado, E.

    2018-03-01

    Raman spectroscopy experiments on single crystals of CuSb2O6 and CoSb2O6 quasi-one-dimensional antiferromagnets with trirutile crystal structure were performed, with a focus on the first material. The observed Raman-active phonon modes and previously reported infrared-active modes were identified with the aid of ab initio lattice dynamics calculations. The structural transition between monoclinic β -CuSb2O6 and tetragonal α -CuSb2O6 phases at Ts=400 K is manifested in our spectra by a "repulsion" of two accidentally quasidegenerate symmetric modes below Ts, caused by a phonon mixing effect that is only operative in the monoclinic β -CuSb2O6 phase due to symmetry restrictions. Also, two specific phonons, associated with CuO6 octahedra rotation and with a Jahn-Teller elongation mode, soften and broaden appreciably as T →Ts . A crossover from a displacive to an order-disorder transition at Ts is inferred.

  14. JT15D simulated flight data evaluation

    NASA Technical Reports Server (NTRS)

    Holm, R. G.

    1984-01-01

    The noise characteristics of the JT15D turbofan engine was analyzed with the objectives of: (1) assessing the state-of-art ability to simulate flight acoustic data using test results acquired in wind tunnel and outdoor (turbulence controlled) environments; and (2) predicting the farfield noise directivity of the blade passage frequency (BPF) tonal components using results from rotor blade mounted dynamic pressure instrumentation. Engine rotor tip speeds at subsonic, transonic, and supersonic conditions were evaluated. The ability to simulate flight results was generally within 2-3 dB for both outdoor and wind tunnel acoustic results. Some differences did occur in the broadband noise level and in the multiple-pure-tone harmonics at supersonic tip speeds. The prediction of blade passage frequency tone directivity from dynamic pressure measurements was accomplished for the three tip speed conditions. Predictions were made of the random and periodic components of the tone directivity. The technique for estimating the random tone component used hot wire data to establish a correlation between dynamic pressure and turbulence intensity. This prediction overestimated the tone level by typically 10 dB with the greatest overestimates occurring at supersonic conditions.

  15. Enhanced way of securing automated teller machine to track the misusers using secure monitor tracking analysis

    NASA Astrophysics Data System (ADS)

    Sadhasivam, Jayakumar; Alamelu, M.; Radhika, R.; Ramya, S.; Dharani, K.; Jayavel, Senthil

    2017-11-01

    Now a days the people's attraction towards Automated Teller Machine(ATM) has been increasing even in rural areas. As of now the security provided by all the bank is ATM pin number. Hackers know the way to easily identify the pin number and withdraw money if they haven stolen the ATM card. Also, the Automated Teller Machine is broken and the money is stolen. To overcome these disadvantages, we propose an approach “Automated Secure Tracking System” to secure and tracking the changes in ATM. In this approach, while creating the bank account, the bank should scan the iris known (a part or movement of our eye) and fingerprint of the customer. The scanning can be done with the position of the eye movements and fingerprints identified with the shortest measurements. When the card is swiped then ATM should request the pin, scan the iris and recognize the fingerprint and then allow the customer to withdraw money. If somebody tries to break the ATM an alert message is given to the nearby police station and the ATM shutter is automatically closed. This helps in avoiding the hackers who withdraw money by stealing the ATM card and also helps the government in identifying the criminals easily.

  16. Anomalous double-stripe charge ordering in β -NaFe2O3 with double triangular layers consisting of almost perfect regular Fe4 tetrahedra

    NASA Astrophysics Data System (ADS)

    Kobayashi, Shintaro; Ueda, Hiroaki; Michioka, Chishiro; Yoshimura, Kazuyoshi; Nakamura, Shin; Katsufuji, Takuro; Sawa, Hiroshi

    2018-05-01

    The physical properties of the mixed-valent iron oxide β -NaFe2O3 were investigated by means of synchrotron radiation x-ray diffraction, magnetization, electrical resistivity, differential scanning calorimetry, 23Na NMR, and 57FeM o ̈ssbauer measurements. This compound has double triangular layers consisting of almost perfect regular Fe4 tetrahedra, which suggests geometrical frustration. We found that this compound exhibits an electrostatically unstable double-stripe-type charge ordering, which is stabilized by the cooperative compression of Fe3 +O6 octahedra, owing to a valence change and Fe2 +O6 octahedra due to Jahn-Teller distortion. Our results indicate the importance of electron-phonon coupling for charge ordering in the region of strong charge frustration.

  17. Synchrotron radiation-based 61Ni Mössbauer spectroscopic study of Li(Ni1/3Mn1/3Co1/3)O2 cathode materials of lithium ion rechargeable battery

    NASA Astrophysics Data System (ADS)

    Segi, Takashi; Masuda, Ryo; Kobayashi, Yasuhiro; Tsubota, Takayuki; Yoda, Yoshitaka; Seto, Makoto

    2016-12-01

    Layered rocksalt type oxides, such as Li(Ni1/3Mn1/3Co1/3)O2, are widely used as the cathode active materials of lithium-ion rechargeable batteries. Because the nickel ions are associated with the role of the charge compensation at discharge and charge, the 61Ni Mössbauer measurements at 6 K using synchrotron radiation were performed to reveal the role of Ni. The Ni ions of the active materials play two roles for the redox process between the charge and discharge states of lithium-ion batteries. Half of the total Ni ions change to the low-spin Ni3+ with Jahn-Teller distortion from the Ni2+ ions of the discharge state. The remainder exhibit low-spin state divalent Ni ions.

  18. Spontaneous electric polarization in the B-site magnetic spinel GeCu2O4

    NASA Astrophysics Data System (ADS)

    Yanda, Premakumar; Ghara, Somnath; Sundaresan, A.

    2018-04-01

    We report the observation of a spontaneous electric polarization at the antiferromagnetic ordering temperature (TN ∼ 33 K) of Cu2+ ions in the B-site magnetic spinel GeCu2O4, synthesized at high pressure and high temperature. This compound is known to crystallize in a tetragonal structure (space group I41/amd) due to Jahn-Teller distortion of Cu2+ ions and exhibit a collinear up-up-down-down (↑↑↓↓) antiferromagnetic spin configuration below TN. We found a clear dielectric anomaly at TN, where an electric polarization appears in the absence of applied magnetic field. The electric polarization is suppressed by applied magnetic fields, which demonstrates that the compound GeCu2O4 is a type-II multiferroic.

  19. One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn 2O 4

    DOE PAGES

    Disseler, S. M.; Chen, Y.; Yeo, S.; ...

    2015-12-08

    In this paper we report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn 2O 4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions aroundmore » Mn 3+ ions on the spinel lattice.« less

  20. High pressure synthesis, crystal growth and magnetic properties of TiOF

    NASA Astrophysics Data System (ADS)

    Cumby, J.; Burchell, M. B.; Attfield, J. P.

    2018-06-01

    Polycrystalline samples of TiOF have been prepared at 1300 °C and 8 GPa, with small single crystals grown at the same conditions. The crystal structure remains tetragonal rutile-type down to at least 90 K (space group P42/mnm, a = 4.6533 (2) Å and c = 3.0143 (2) Å at 90 K) and the Ti(O,F)6 octahedra are slightly compressed, consistent with Jahn-Teller distortion of 3d1 Ti3+. Diffuse scattering reveals disordered structural correlations that may arise from local cis-order of oxide anions driven by covalency. TiOF is paramagnetic down to 5 K and observation of a small paramagnetic moment and a substantial Pauli term indicates that the d-electrons are partially delocalised.

  1. Structures and chemical properties of silicene: unlike graphene.

    PubMed

    Jose, Deepthi; Datta, Ayan

    2014-02-18

    The discovery of graphene and its remarkable and exotic properties have aroused interest in other elements and molecules that form 2D atomic layers, such as metal chalcogenides, transition metal oxides, boron nitride, silicon, and germanium. Silicene and germanene, the Si and Ge counterparts of graphene, have interesting fundamental physical properties with potential applications in technology. For example, researchers expect that silicene will be relatively easy to incorporate within existing silicon-based electronics. In this Account, we summarize the challenges and progress in the field of silicene research. Theoretical calculations have predicted that silicene possesses graphene-like properties such as massless Dirac fermions that carry charge and the quantum spin Hall effect. Researchers are actively exploring the physical and chemical properties of silicene and tailoring it for wide variety of applications. The symmetric buckling in each of the six-membered rings of silicene differentiates it from graphene and imparts a variety of interesting properties with potential technological applications. The pseudo-Jahn-Teller (PJT) distortion breaks the symmetry and leads to the buckling in silicenes. In graphene, the two sublattice structures are equivalent, which does not allow for the opening of the band gap by an external electric field. However, in silicene where the neighboring Si atoms are displaced alternatively perpendicular to the plane, the intrinsic buckling permits a band gap opening in silicene in the presence of external electric field. Silicene's stronger spin orbit coupling than graphene has far reaching applications in spintronic devices. Because silicon prefers sp(3) hybridization over sp(2), hydrogenation is much easier in silicene. The hydrogenation of silicene to form silicane opens the band gap and increases the puckering angle. Lithiation can suppress the pseudo-Jahn-Teller distortion in silicene and hence can flatten silicene's structure

  2. What makes an automated teller machine usable by blind users?

    PubMed

    Manzke, J M; Egan, D H; Felix, D; Krueger, H

    1998-07-01

    Fifteen blind and sighted subjects, who featured as a control group for acceptance, were asked for their requirements for automated teller machines (ATMs). Both groups also tested the usability of a partially operational ATM mock-up. This machine was based on an existing cash dispenser, providing natural speech output, different function menus and different key arrangements. Performance and subjective evaluation data of blind and sighted subjects were collected. All blind subjects were able to operate the ATM successfully. The implemented speech output was the main usability factor for them. The different interface designs did not significantly affect performance and subjective evaluation. Nevertheless, design recommendations can be derived from the requirement assessment. The sighted subjects were rather open for design modifications, especially the implementation of speech output. However, there was also a mismatch of the requirements of the two subject groups, mainly concerning the key arrangement.

  3. 76 FR 6640 - Advantage Life Products, Inc., and B-Teller, Inc. (n/k/a CA Goldfields, Inc.), Order of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-02-07

    ..., Inc. (n/k/a CA Goldfields, Inc.), Order of Suspension of Trading February 3, 2011. It appears to the... current and accurate information concerning the securities of B-Teller, Inc. (n/k/a CA Goldfields, Inc...(k) of the Securities Exchange Act of 1934, that trading in the securities of the above-listed...

  4. Two-Channel Kondo Physics due to As Vacancies in the Layered Compound ZrAs1.58Se0.39

    NASA Astrophysics Data System (ADS)

    Kirchner, Stefan; Cichorek, T.; Bochenek, L.; Schmidt, M.; Niewa, R.; Czuluccki, A.; Auffermann, G.; Steglich, F.; Kniep, R.

    We address the origin of the magnetic-field independent - | A | T 1 / 2 term observed in the low-temperature resistivity of several As-based metallic systems of the PbFCl structure type. For the layered compound ZrAs1.58Se0.39, we show that vacancies in the square nets of As give rise to the low-temperature transport anomaly over a wide temperature regime of almost two decades in temperature. This low-temperature behavior is in line with the non-magnetic version of the two-channel Kondo effect, whose origin we ascribe to a dynamic Jahn-Teller effect operating at the vacancy-carrying As layer with a C4 symmetry. The pair-breaking nature of the dynamical defects in the square nets of As explains the low superconducting transition temperature Tc 0 . 14 K of ZrAs1.58Se0.39, as compared to the free-of-vacancies homologue ZrP1.54S0.46 (Tc 3 . 7 K). Our findings should be relevant to a wide class of metals with disordered pnictogen layers.

  5. Two-Channel Kondo Physics due to As Vacancies in the Layered Compound ZrAs1.58 Se0.39

    NASA Astrophysics Data System (ADS)

    Cichorek, T.; Bochenek, L.; Schmidt, M.; Czulucki, A.; Auffermann, G.; Kniep, R.; Niewa, R.; Steglich, F.; Kirchner, S.

    2016-09-01

    We address the origin of the magnetic-field-independent -|A |T1 /2 term observed in the low-temperature resistivity of several As-based metallic systems of the PbFCl structure type. For the layered compound ZrAs1.58 Se0.39 , we show that vacancies in the square nets of As give rise to the low-temperature transport anomaly over a wide temperature regime of almost two decades in temperature. This low-temperature behavior is in line with the nonmagnetic version of the two-channel Kondo effect, whose origin we ascribe to a dynamic Jahn-Teller effect operating at the vacancy-carrying As layer with a C4 symmetry. The pair-breaking nature of the dynamical defects in the square nets of As explains the low superconducting transition temperature Tc≈0.14 K of ZrAs1.58 Se0.39 compared to the free-of-vacancies homologue ZrP1.54 S0.46 (Tc≈3.7 K ). Our findings should be relevant to a wide class of metals with disordered pnictogen layers.

  6. Strain broadening of the 1042-nm zero phonon line of the NV- center in diamond: A promising spectroscopic tool for defect tomography

    NASA Astrophysics Data System (ADS)

    Biktagirov, T. B.; Smirnov, A. N.; Davydov, V. Yu.; Doherty, M. W.; Alkauskas, A.; Gibson, B. C.; Soltamov, V. A.

    2017-08-01

    The negatively charged nitrogen-vacancy (NV-) center in diamond is a promising candidate for many quantum applications. Here, we examine the splitting and broadening of the center's infrared (IR) zero-phonon line (ZPL). We develop a model for these effects that accounts for the strain induced by photodependent microscopic distributions of defects. We apply this model to interpret observed variations of the IR ZPL shape with temperature and photoexcitation conditions. We identify an anomalous temperature-dependent broadening mechanism and that defects other than the substitutional nitrogen center significantly contribute to strain broadening. The former conclusion suggests the presence of a strong Jahn-Teller effect in the center's singlet levels and the latter indicates that major sources of broadening are yet to be identified. These conclusions have important implications for the understanding of the center and the engineering of diamond quantum devices. Finally, we propose that, once the major sources of broadening are identified, the IR ZPL has the potential to be a sensitive spectroscopic tool for probing microscopic strain fields and performing defect tomography.

  7. Structural and magnetic properties of Nd0.67Ba0.33MnO3 manganites with partial replacement of Fe and Cu at Mn-site

    NASA Astrophysics Data System (ADS)

    Sudakshina, B.; Arun, B.; Chandrasekhar, K. Devi; Yang, H. D.; Vasundhara, M.

    2018-06-01

    We have investigated the structural and magnetic properties of Nd0.67Ba0.33MnO3 manganite and partial replacement of Mn with Fe and Cu compounds followed by X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS) and vibrating sample magnetometer (VSM). The Rietveld refinement of XRD indicates orthorhombic crystal structure with I-mma space group for all the compounds and thus obtained lattice parameters confirm the presence of co-operative Jahn-Teller effect. XRD and XAS spectra results suggests the existence of Fe3+ in Fe-substituted compound where as a mixed state of Cu2+ and Cu3+ ions in the Cu-substituted compound. The ferromagnetic (FM) to paramagnetic (PM) transition and magnetic moment is found to decrease upon the substitution of Fe and Cu atoms because of the suppression of double exchange interaction. The theoretically obtained and experimentally determined values of effective PM moment and saturation magnetic moment confirms the presence of inhomogeneous magnetic states containing FM and antiferromagnetic clusters in all the studied compounds.

  8. Strain doping: Reversible single-axis control of a complex oxide lattice via helium implantation

    DOE PAGES

    Guo, Hangwen; Dong, Shuai; Rack, Philip D.; ...

    2015-06-25

    We report on the use of helium ion implantation to independently control the out-of-plane lattice constant in epitaxial La 0.7Sr 0.3MnO 3 thin films without changing the in-plane lattice constants. The process is reversible by a vacuum anneal. Resistance and magnetization measurements show that even a small increase in the out-of-plane lattice constant of less than 1% can shift the metal-insulator transition and Curie temperatures by more than 100 °C. Unlike conventional epitaxy-based strain tuning methods which are constrained not only by the Poisson effect but by the limited set of available substrates, the present study shows that strain canmore » be independently and continuously controlled along a single axis. This permits novel control over orbital populations through Jahn-Teller effects, as shown by Monte Carlo simulations on a double-exchange model. As a result, the ability to reversibly control a single lattice parameter substantially broadens the phase space for experimental exploration of predictive models and leads to new possibilities for control over materials’ functional properties.« less

  9. Design of collection optics and polychromators for a JT-60SA Thomson scattering system

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tojo, H.; Hatae, T.; Sakuma, T.

    2010-10-15

    This paper presents designs of collection optics for a JT-60SA Thomson scattering system. By using tangential (to the toroidal direction) YAG laser injection, three collection optics without strong chromatic aberration generated by the wide viewing angle and small design volume were found to measure almost all the radial space. For edge plasma measurements, the authors optimized the channel number and wavelength ranges of band-pass filters in a polychromator to reduce the relative error in T{sub e} by considering all spatial channels and a double-pass laser system with different geometric parameters.

  10. Synthesis and characterization of cathode materials for lithium ion-rechargeable batteries

    NASA Astrophysics Data System (ADS)

    Nieto Ramos, Santander

    Lithium intercalation materials are of special interest for cathodes in rechargeable lihium-ion batteries, because they are capable of reversibly intercalating lithium ions without altering the main unit. We developed a novel solution-based route for the synthesis of these lithium intercalates oxides. The first part of this work was devoted to the optimization of chemical solution process parameters in order to correlate their electrochemical properties. It was found that the lattice parameters and the crystallite size increase, whereas the lattice strain decreases with the increase in calcinations temperature. Powders annealed at 700°C for 15 h yielded best electrochemical performance. The electrochemical performance of substituted Li1.2Mn2O 4, Li1.2Mn1.8O4, Li1.2Cr 0.05Mn1.95O4, and Li1.2Cr0.05 Mn1.75O4 spinel electrodes in lithium cell has been studied. The electrochemical data showed that the Li and Cr dopant effect improves the cycleablility of spinel LiMn2O4 electrodes. The second part of this dissertation was devoted to improve the rate capabilities of these cathode materials by growing nano-size cathode particles and also by cation co-doping. Though the discharge capacity of these nano-crystalline cathodes was equivalent to their microcrystalline counterpart, these exhibited capacity fading in the 4V range. Through a combined X-ray diffraction, micro-Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) analyses, we correlated the observed capacity fading with the onset of Jahn-Teller (J-T) distortion toward the end of the discharge in the cut-off limit between 4.2 and 3.2V. It was postulated that J-T distortion is the dominant fading mechanism of these nano-crystalline cathodes then by increasing the average oxidation state of the Mn ion in a virgin lithium manganate cathode, the onset of such distortion towards the end of the discharge could be delayed, and therefore, the cycleability of these cathodes could be improved. By synthesizing lithium

  11. Miniature Joule Thomson (JT) CryoCoolers for Propellant Management

    NASA Technical Reports Server (NTRS)

    Kapat, Jay; Chow, Louis

    2002-01-01

    A proof-of-concept project is proposed here that would attempt to demonstrate how miniature cryocoolers can be used to chill the vacuum jacket line of a propellant transfer line and thus to achieve transfer line pre-chill, zero boil off and possible propellant densification. The project would be performed both at UCF and KSC, with all of the cryogenic testing taking place in the KSC cryogenic test bed. A LN2 line available in that KSC test facility would serve to simulate a LOX transfer line. Under this project, miniature and highly efficient cold heads would be designed. Two identical cold heads will be fabricated and then integrated with a JT-type cryogenic system (consisting of a common compressor and a common external heat exchanger). The two cold heads will be integrated into the vacuum jacket of a LN2 line in the KSC cryo lab, where the testing will take place.

  12. Antimisting kerosene JT3 engine fuel system integration study

    NASA Technical Reports Server (NTRS)

    Fiorentino, A.

    1987-01-01

    An analytical study and laboratory tests were conducted to assist NASA in determining the safety and mission suitability of the modified fuel system and flight tests for the Full-Scale Transport Controlled Impact Demonstration (CID) program. This twelve-month study reviewed and analyzed both the use of antimisting kerosene (AMK) fuel and the incorporation of a fuel degrader on the operational and performance characteristics of the engines tested. Potential deficiencies and/or failures were identified and approaches to accommodate these deficiencies were recommended to NASA Ames -Dryden Flight Research Facility. The result of flow characterization tests on degraded AMK fuel samples indicated levels of degradation satisfactory for the planned missions of the B-720 aircraft. The operability and performance with the AMK in a ground test engine and in the aircraft engines during the test flights were comparable to those with unmodified Jet A. For the final CID test, the JT-3C-7 engines performed satisfactorily while operating on AMK right up to impact.

  13. Oxygen chemisorption compressor study for cryogenic J-T refrigeration

    NASA Technical Reports Server (NTRS)

    Jones, Jack A.; Blue, Gary D.

    1987-01-01

    Over twenty potentially reversible heat-powered oxide reactions have been studied and/or tested to determine their potential use as thermochemical oxygen compressors for cryogenic J-T LO2 refrigerators. One gas-solid compound family, Pr(1-n)Ce(n)O(x), proved to be completely reversible with fast kinetics for all pressure ranges tested below 650 C. With a heat-powered charcoal/methane physical adsorption upper stage and a Pr(1-n)Ce(n)O(x) chemisorption lower stage, temperatures should be attainable in the 55-80 K range for less power and over five times less weight than for charcoal/nitrogen sorption refrigeration systems. Total system power requirements with a hydride chemisorption lower stage (10 K to 7 K minimum) are about three times less than any mechanical refrigerator, and spacecraft refrigeration weights are about twenty times less. Due to the lack of wear-related moving parts in sorption refrigerators, life expectancy is at least ten years, and there essentially no vibration.

  14. The results of a low speed wind tunnel test to investigate the effects of installing refan JT8D engines on the McDonnell Douglas DC-9-30

    NASA Technical Reports Server (NTRS)

    Chrisenberry, H. E.; Doss, P. G.; Kressly, A. E.; Prichard, R. D.; Thorndike, C. S.

    1973-01-01

    A low speed wind tunnel test was conducted to assess the effects of the larger JT8D refan nacelles on the stability and control characteristics of the DC-9-30, with emphasis on the deep stall regime. Deep stall pitching moment and elevator hinge moment data, and low angle of attack tail-on and tail-off pitching moment data are presented. The refan nacelle was tested in conjunction with various pylons of reduced span relative to the production DC-9-30 pylon. Also, a horizontal tail that was larger than the production tail was tested. The data show that the refan installation has a small detrimental effect on the DC-9-30 deep stall recovery capability, that recovery characteristics are essentially independent of pylon span, and that the larger horizontal tail significantly increases recovery margins. The deep stall characteristics with the refan installation, within the range of pylon spans tested, are acceptable with no additional design changes anticipated.

  15. Application of polynomial su(1, 1) algebra to Pöschl-Teller potentials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Hong-Biao, E-mail: zhanghb017@nenu.edu.cn; Lu, Lu

    2013-12-15

    Two novel polynomial su(1, 1) algebras for the physical systems with the first and second Pöschl-Teller (PT) potentials are constructed, and their specific representations are presented. Meanwhile, these polynomial su(1, 1) algebras are used as an algebraic technique to solve eigenvalues and eigenfunctions of the Hamiltonians associated with the first and second PT potentials. The algebraic approach explores an appropriate new pair of raising and lowing operators K-circumflex{sub ±} of polynomial su(1, 1) algebra as a pair of shift operators of our Hamiltonians. In addition, two usual su(1, 1) algebras associated with the first and second PT potentials are derivedmore » naturally from the polynomial su(1, 1) algebras built by us.« less

  16. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

    NASA Astrophysics Data System (ADS)

    Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

    2016-05-01

    At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision

  17. Compact antenna for two-dimensional beam scan in the JT-60U electron cyclotron heating/current drive system

    NASA Astrophysics Data System (ADS)

    Moriyama, S.; Kajiwara, K.; Takahashi, K.; Kasugai, A.; Seki, M.; Ikeda, Y.; Fujii, T.

    2005-11-01

    A compact antenna system was designed and fabricated to enable millimeter-wave beam scanning in the toroidal and poloidal directions of the JT-60U tokamak for electron cyclotron heating (ECH) and electron cyclotron current drive (ECCD) experiments. The antenna consists of a fast movable flat mirror mounted on the tokamak vacuum vessel and a rotary focusing mirror attached at the end of the waveguide that is supported from outside the vacuum vessel. This separate support concept enables a compact structure inside a shallow port (0.68×0.54×0.2m) that is shared with a subport for an independent diagnostic system. During a plasma shot, the flat mirror is driven by a servomotor with a 3-m-long drive shaft to reduce the influence of the high magnetic field on the motor. The focusing mirror is rotated by a simple mechanism utilizing a push rod and an air cylinder. The antenna has been operated reliably for 3 years after a small improvement to the rotary drive mechanism. It has made significant contributions to ECH and ECCD experiments, especially the current profile control in JT-60U.

  18. Numerical investigation of transient behaviour of the recuperative heat exchanger in a MR J-T cryocooler using different heat transfer correlations

    NASA Astrophysics Data System (ADS)

    Damle, R. M.; Ardhapurkar, P. M.; Atrey, M. D.

    2016-12-01

    In J-T cryocoolers operating with mixed refrigerants (nitrogen-hydrocarbons), the recuperative heat exchange takes place under two-phase conditions. Simultaneous boiling of the low pressure stream and condensation of the high pressure stream results in higher heat transfer coefficients. The mixture composition, operating conditions and the heat exchanger design are crucial for obtaining the required cryogenic temperature. In this work, a one-dimensional transient algorithm is developed for the simulation of the two-phase heat transfer in the recuperative heat exchanger of a mixed refrigerant J-T cryocooler. Modified correlation is used for flow boiling of the high pressure fluid while different condensation correlations are employed with and without the correction for the low pressure fluid. Simulations are carried out for different mixture compositions and numerical predictions are compared with the experimental data. The overall heat transfer is predicted reasonably well and the qualitative trends of the temperature profiles are also captured by the developed numerical model.

  19. Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites.

    PubMed

    Franchini, C; Kováčik, R; Marsman, M; Murthy, S Sathyanarayana; He, J; Ederer, C; Kresse, G

    2012-06-13

    Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO(3) at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.

  20. Two-channel Kondo physics from arsenic bond oscillations in zirconium arsenide selenide

    NASA Astrophysics Data System (ADS)

    Kirchner, Stefan; Cichorek, Tomasz; Bochenek, L.; Schmidt, Marcus; Niewa, Rainer; Czulucki, A.; Auffermann, G.; Steglich, Frank; Kniep, Ruediger

    2015-03-01

    The two-channel Kondo effect is a fascinating but extremely fragile many-body state that has been theoretically discussed extensively. we address metallic compounds of a specific (PbFCl) structure for which a - AT 1 / 2 term to ρ (T) is frequently observed, in line with the two-channel Kondo effect. The origin of this anomalous behavior has remained enigmatic since here, solely the interaction between electrons may account for this behavior, and the two-channel Kondo state is not expected to occur. By combining chemical and structural investigations with various physical property measurements we show that the magnetic field-independent - AT 1 / 2 term to the low-T resistivity observed over two decades in ZrAsxSey with 1.90 <= x + y <= 1.99 originates from vacancies in the layer exclusively built up by As. Furthermore, we can trace back the two-channel Kondo effect in this material to a dynamic Jahn-Teller effect operating at these vacancies. All physical properties of the investigated compounds support this conclusion. Our findings will be relevant also for other metallic systems with pnictogen-pnictogen bondings, e.g., cage-forming compounds like the skutterudites.

  1. Gamow-Teller strength observed in the 48Ti(n, p) 48Sc reaction: Implications for the double beta decay of 48Ca

    NASA Astrophysics Data System (ADS)

    Alford, W. P.; Helmer, R. L.; Abegg, R.; Celler, A.; Frekers, D.; Green, P.; Häusser, O.; Henderson, R.; Hicks, K.; Jackson, K. P.; Jeppesen, R.; Miller, C. A.; Trudel, A.; Vetterli, M.; Yen, S.; Pourang, R.; Watson, J.; Brown, B. A.; Engel, J.

    1990-07-01

    Cross sections for the 48Ti(n, p) reaction have been measured at angles of 0°, 6°, and 12° at an energy of 200 MeV. The measurements are compared with results of DWIA calculations to obtain estimates of transition strengths for L = 0, 1, and ⩾2 up to an excitation energy of 25 MeV. Gamow-Teller strength ( L = 0) is peaked between 3 and 4 MeV excitation energy, with a significant distribution extending to about 12 MeV. The L = 1 strength is found mainly between 6 and 20 MeV while the cross section for transitions with L ⩾2 increases from 10 MeV to the upper limit of the measurements. The distribution of Gamow-Teller strength is in poor agreement with theoretical distributions used to calculate the lifetime for double beta decay of 48Ca.

  2. Magnetic shear effects on plasma transport and turbulence at high electron to ion temperature ratio in DIII-D and JT-60U plasmas

    NASA Astrophysics Data System (ADS)

    Yoshida, M.; McKee, G. R.; Murakami, M.; Grierson, B. A.; Nakata, M.; Davis, E. M.; Marinoni, A.; Ono, M.; Rhodes, T. L.; Sung, C.; Schmitz, L.; Petty, C. C.; Ferron, J. R.; Turco, F.; Garofalo, A. M.; Holcomb, C. T.; Collins, C. M.; Solomon, W. M.

    2017-05-01

    Negative magnetic shear has been demonstrated in DIII-D and JT-60U to mitigate the confinement degradation typically observed with increasing the electron to ion temperature ratio (T e/T i). In recent experiments in DIII-D negative central magnetic shear (NCS) discharges, the thermal transport in the internal transport barrier formed around the radius of the minimum safety factor (q min) remained almost constant and modestly increased in the region outside of q min compared to the positive shear (PS) case, when T e/T i increased from about 0.8 to 1.1 through electron cyclotron heating (ECH). The benefit of NCS extending into the region outside of q min can be explained by the lower magnetic shear in the NCS plasma over the plasma radius relative to the PS plasma. Reduced confinement degradation at high T e/T i with NCS plasmas was commonly observed in DIII-D and JT-60U. The mechanism of the different transport responses between the NCS and PS plasmas has been assessed in terms of fluctuation measurements and gyrokinetic simulations in DIII-D; NCS gave a smaller rise in the low-wavenumber broadband turbulent fluctuations with the increase in T e/T i compared with the PS case. This is consistent with gyrokinetic simulations, which show a smaller rise in the growth rates of the ion temperature gradient mode in the NCS plasmas, with increasing T e/T i. Gyrokinetic simulations also showed a change in the stability of the electron modes with ECH applied, consistent with higher-wavenumber fluctuation measurements, although more detailed simulations are needed to give a quantitative explanation for the experimental observations. Control of q-profile and magnetic shear will allow confinement improvement in future machines with dominant electron heating.

  3. Magnetic shear effects on plasma transport and turbulence at high electron to ion temperature ratio in DIII-D and JT-60U plasmas

    DOE PAGES

    Yoshida, Maiko; McKee, George R.; Murakami, Masanori; ...

    2017-03-30

    We demonstrated negative magnetic shear in DIII-D and JT-60U in order to mitigate the confinement degradation typically observed with increasing the electron to ion temperature ratio (T-e/T-i). In recent experiments in DIII-D negative central magnetic shear (NCS) discharges, the thermal transport in the internal transport barrier formed around the radius of the minimum safety factor (q(min)) remained almost constant and modestly increased in the region outside of q(min) compared to the positive shear (PS) case, when T-e/T-i increased from about 0.8 to 1.1 through electron cyclotron heating (ECH). The benefit of NCS extending into the region outside of qmin canmore » be explained by the lower magnetic shear in the NCS plasma over the plasma radius relative to the PS plasma. Reduced confinement degradation at high T-e/T-i with NCS plasmas was commonly observed in DIII-D and JT-60U. Furthermore, the mechanism of the different transport responses between the NCS and PS plasmas has been assessed in terms of fluctuation measurements and gyrokinetic simulations in DIII-D; NCS gave a smaller rise in the low-wavenumber broadband turbulent fluctuations with the increase in T-e/T-i compared with the PS case. This is consistent with gyrokinetic simulations, and this shows a smaller rise in the growth rates of the ion temperature gradient mode in the NCS plasmas, with increasing T-e/T-i. Gyrokinetic simulations also showed a change in the stability of the electron modes with ECH applied, consistent with higher-wavenumber fluctuation measurements, although more detailed simulations are needed to give a quantitative explanation for the experimental observations. Control of q-profile and magnetic shear will allow confinement improvement in future machines with dominant electron heating.« less

  4. An Anomaly in the Inglis-Teller Limits of the C VI Lyman and Balmer Series in Laser-Produced Plasmas

    NASA Astrophysics Data System (ADS)

    Elton, R.; Iglesias, E.; Griem, H.; Weaver, J.; Pien, G.; Mancini, R.

    2002-11-01

    Soft x-ray spectra from thin carbon layers heated by the OMEGA and NIKE lasers have been obtained with both spherical and planar targets, respectively, using a flat-field grazing incidence spectrograph equipped with a gated microchannel plate for temporal resolution. In both experiments, late-time (recombining) hydrogenic C VI spectra show an n-to-1 Lyman spectral series blending with the continuum at n=4, contrary to n=9 in the n-to-2 Balmer series. It appears unlikely that plasma inhomogeneities are the sole cause of this anomaly, given the difference in the experimental configurations. Other explanations for the line-to-continuum merging (other than the usual Stark-broadened Inglis-Teller effect) under consideration include non-thermal Doppler broadening, deviations from statistical sublevel population distributions, and opacity effects. Collisional-radiative and hydrodynamic modeling, including cascades, is employed to further understand this phenomenon.

  5. The Electronic Ground State of the Nitrate Radical: a Decade of Controversy

    NASA Astrophysics Data System (ADS)

    Stanton, John F.

    2017-06-01

    In the ten years since the traditional assignment of its degenerate stretching fundamental became controversial, a great deal of work - both theoretical and experimental - has been done on the NO_3 molecule. A brief review of these developments will be given, and results of very high-level calculations of the dispersed fluorescence and negative ion photoelectron spectra of this molecule will be presented together with the corresponding experimental results. In addition, the question of "what is next to do" on the ground state - from a theoretical point of view - will be addressed. Time permitting, some discussion will also be devoted to the strongly Jahn-Teller active ^2E^{''} (first excited) electronic state, where the level of understanding and agreement thus far obtained from experiment and theory is still at a rather primitive stage.

  6. Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.

    PubMed

    Kritayakornupong, Chinapong

    2009-12-01

    A hybrid ab initio QM/MM molecular dynamics simulation at the Hartree-Fock level has been performed to investigate structural and dynamical parameters of the V(3+) ion in dilute aqueous solution. A distorted octahedral structure with the average V(3+)-O distance of 1.99 A is evaluated from the QM/MM simulation, which is in good agreement with the X-ray data. Several structural parameters such as angular distribution functions, theta- and tilt-angle distributions have been determined to obtain the full description of the hydration structure of the hydrated V(3+). The Jahn-Teller distortions of the V(3+) ion are pronounced in the QM/MM simulation. The mean residence time of 14.5 ps is estimated for the ligand exchange processes in the second hydration shell. (c) 2009 Wiley Periodicals, Inc.

  7. Coupled Electronic and Magnetic Phase Transition in the Infinite-Layer Phase LaSrNiRuO4.

    PubMed

    Patino, Midori Amano; Zeng, Dihao; Bower, Ryan; McGrady, John E; Hayward, Michael A

    2016-09-06

    Topochemical reduction of the ordered double perovskite LaSrNiRuO6 with CaH2 yields LaSrNiRuO4, an extended oxide phase containing infinite sheets of apex-linked, square-planar Ni(1+)O4 and Ru(2+)O4 units ordered in a checkerboard arrangement. At room temperature the localized Ni(1+) (d(9), S = (1)/2) and Ru(2+) (d(6), S = 1) centers behave paramagnetically. However, on cooling below 250 K the system undergoes a cooperative phase transition in which the nickel spins align ferromagnetically, while the ruthenium cations appear to undergo a change in spin configuration to a diamagnetic spin state. Features of the low-temperature crystal structure suggest a symmetry lowering Jahn-Teller distortion could be responsible for the observed diamagnetism of the ruthenium centers.

  8. Use of an air-assisted fuel nozzle to reduce idle emissions of a jt8d engine combustor

    NASA Technical Reports Server (NTRS)

    Papathakos, L. C.; Jones, R. E.

    1973-01-01

    Tests were performed at typical engine idle conditions on a single-can JT8D combustor installed in a 24 centimeter (9.45 in.) housing to evaluate the effect of an air-assist nozzle on reducing exhaust emissions. By injecting high-pressure air through the secondary-flow passage of a standard duplex fuel nozzle, it was possible to reduce hydrocarbon emissions from 840 parts per million to 95 parts per million and carbon monoxide emissions from 873 parts per million to 258 parts per million. NOX emissions increased slightly from 18 parts per million to 22 parts per million. An air-assist differential pressure of only 20.1 newtons per square centimeter (29.1 psi) and an airflow rate of only 0.22 percent of the total combustor airflow was required.

  9. The results of a low-speed wind tunnel test to investigate the effects of the Refan JT8D engine target thrust reverser on the stability and control characteristics of the Boeing 727-200 airplane

    NASA Technical Reports Server (NTRS)

    Kupcis, E. A.

    1974-01-01

    The effects of the Refan JT8D side engine target thrust reverser on the stability and control characteristics of the Boeing 727-200 airplane were investigated using the Boeing-Vertol 20 x 20 ft Low-Speed Wind Tunnel. A powered model of the 727-200 was tested in groud effect in the landing configuration. The Refan target reverser configuration was evaluated relative to the basic production 727 airplane with its clamshell-deflector door thrust reverser design. The Refan configuration had slightly improved directional control characteristics relative to the basic airplane. Clocking the Refan thrust reversers 20 degrees outboard to direct the reverser flow away from the vertical tail, had little effect on directional control. However, clocking them 20 degrees inboard resulted in a complete loss of rudder effectiveness for speeds greater than 90 knots. Variations in Refan reverser lip/fence geometry had a minor effect on directional control.

  10. MHD and resonant instabilities in JT-60SA during current ramp-up with off-axis N-NB injection

    NASA Astrophysics Data System (ADS)

    Bierwage, A.; Toma, M.; Shinohara, K.

    2017-12-01

    The excitation of magnetohydrodynamic (MHD) and resonant instabilities and their effect on the plasma profiles during the current ramp-up phase of a beam-driven JT-60SA tokamak plasma is studied using the MHD-PIC hybrid code MEGA. In the simple scenario considered, the plasma is only driven by one negative-ion-based neutral beam, depositing 500 keV deuterons at 5 MW power off-axis at about mid-radius. The beam injection starts half-way in the ramp-up phase. Within 1 s, the beam-driven plasma current and fast ion pressure produce a configuration that is strongly unstable to rapidly growing MHD and resonant modes. Using MEGA, modes with low toroidal mode numbers in the range n = 1-4 are examined in detail and shown to cause substantial changes in the plasma profiles. The necessity to develop reduced models and incorporate the effects of such instabilities in integrated codes used to simulate the evolution of entire plasma discharges is discussed.

  11. Analysis of the workload of bank tellers of a Brazilian public institution.

    PubMed

    Serikawa, Simoni S; Albieri, Ana Carolina S; Bonugli, Gustavo P; Greghi, Marina F

    2012-01-01

    During the last decades there have been many changes in the banking sector organization. It has been also observed the mutual growing of musculoskeletal and mental disorders. This study investigated the workload of bank tellers at a Brazilian public institution. It was performed the Ergonomic Work Analysis (EWA). Three employees participated in this study. During the analysis process, three research instruments were applied: Inventory of Work and Risk of Illness, Yoshitake Fatigue Questionnaire and Nordic Musculoskeletal Questionnaire, beyond the realization of footage recordings and the self-confrontation. The results indicated the existence of an excess of workload on the evaluated workstations, mainly in relation to mental order constraints, that overlaps the physical aspects. Thereby it was found that the employees tend to adopt strategies trying to reduce the impacts of the excess of workload, in order to regulate it.

  12. Nilsson diagrams for light neutron-rich nuclei with weakly-bound neutrons

    NASA Astrophysics Data System (ADS)

    Hamamoto, Ikuko

    2007-11-01

    Using Woods-Saxon potentials and the eigenphase formalism for one-particle resonances, one-particle bound and resonant levels for neutrons as a function of quadrupole deformation are presented, which are supposed to be useful for the interpretation of spectroscopic properties of some light neutron-rich nuclei with weakly bound neutrons. Compared with Nilsson diagrams in textbooks that are constructed using modified oscillator potentials, we point out a systematic change of the shell structure in connection with both weakly bound and resonant one-particle levels related to small orbital angular momenta ℓ. Then, it is seen that weakly bound neutrons in nuclei such as C15-19 and Mg33-37 may prefer being deformed as a result of the Jahn-Teller effect, due to the near degeneracy of the 1d5/2-2s1/2 levels and the 1f7/2-2p3/2 levels in the spherical potential, respectively. Furthermore, the absence of some one-particle resonant levels compared with the Nilsson diagrams in textbooks is illustrated.

  13. Potential energy surface of cyclooctatetraene

    NASA Astrophysics Data System (ADS)

    Andrés, José L.; Castaño, Obis; Morreale, Antonio; Palmeiro, Raul; Gomperts, Roberto

    1998-01-01

    We present a theoretical study of the cyclooctatetraene (COT) molecule. Seven COT structures are located on the singlet ground state potential energy surface. Four of them, which present D2d (tub), Cs (bicyclo[4.2.0]octa-2,4,7-triene or BOT), C2h (chair) and D4 (crown) symmetries are stable species, and the other three are transition state structures showing Cs, D4h, and D8h symmetry. We discuss the symmetry of wave functions for these stationary points. Geometries, energies, and harmonic vibrational frequencies of these structures, and energy gaps between singlet-triplet states and low-lying singlets are presented. For the planar D4h and D8h structures, Jahn-Teller and tunneling effects have also been discussed. Ring inversion, bond shifting and valence isomerization reactive channels from the tub COT conformer are discussed from the point of view of the corresponding transition state structures. Where possible, in order to lend support to this theoretical information comparisons with recent transition state spectroscopy data are made.

  14. First iron and cobalt(II) hexabromoclathrochelates: structural, magnetic, redox, and electrocatalytic behavior.

    PubMed

    Dolganov, Alexander V; Belov, Alexander S; Novikov, Valentin V; Vologzhanina, Anna V; Romanenko, Galina V; Budnikova, Yulia G; Zelinskii, Genrikh E; Buzin, Michail I; Voloshin, Yan Z

    2015-02-07

    Template condensation of dibromoglyoxime with n-butylboronic acid on the corresponding metal ion as a matrix under vigorous reaction conditions afforded iron and cobalt(ii) hexabromoclathrochelates. The paramagnetic cobalt clathrochelate was found to be a low-spin complex at temperatures below 100 K, with a gradual increase in the effective magnetic moment at higher temperatures due to the temperature 1/2↔3/2 spin crossover and a gap caused by the structure phase transition. The multitemperature X-ray and DSC studies of this complex and its iron(ii)-containing analog also showed temperature structural transitions. The variation of an encapsulated metal ion's radius, electronic structure and spin state caused substantial differences in the geometry of its coordination polyhedron; these differences increase with the decrease in temperature due to Jahn-Teller distortion of the encapsulated cobalt(ii) ion with an electronic configuration d(7). As follows from CV and GC data, these cage iron and cobalt complexes undergo both oxidation and reduction quasireversibly, and showed an electrocatalytic activity for hydrogen production in different producing systems.

  15. Design and development of a four-cell sorption compressor based J-T cooler using R134a as working fluid

    NASA Astrophysics Data System (ADS)

    Mehta, R. N.; Bapat, S. L.; Atrey, M. D.

    2014-01-01

    The need of a cooler with no electromagnetic interference and practically zero vibration has led to sorption compressor based Joule-Thomson (J-T) coolers. These are useful for sophisticated electronic, ground based and space borne systems. In a Sorption compressor, adsorbed gases are desorbed into a confined volume by raising temperature of the sorption bed resulting in an increase in pressure of the liberated gas. In order to have the system (compressor) functioning on a continuous basis, with almost a constant gas flow rate, multiple cells are used with the adaptation of Temperature Swing Adsorption (TSA) process. As the mass of the desorbed gas dictates the compressor throughput, a combination of sorbent material with high adsorption capacity for a chosen gas or gas mixture has to be selected for efficient operation of the compressor. Commercially available (coconut-shell base) activated carbon has been selected for the present application. The characterization study for variation of discharge pressure is used to design the Four-cell sorption compressor based cryocooler with a desired output. Apart from compressor, the system includes a) After cooler b) Return gas heat exchanger c) capillary tube as the J-T expansion device and d) Evaporator.

  16. Advisor-Teller Money Manager (ATM) Therapy for Substance Use Disorders

    PubMed Central

    Rosen, Marc I.; Rounsaville, Bruce J.; Ablondi, Karen; Black, Anne C.; Rosenheck, Robert A.

    2011-01-01

    Objective Patients with concomitant psychiatric and substance use disorders are commonly assigned representative payees or case managers to help manage their funds, but money management has not been conceptualized as a theory-based treatment. This randomized clinical trial was conducted to determine the effect of a money management–based therapy, advisor-teller money manager (ATM), on substance abuse or dependence. Methods Ninety patients at a community mental health center who had a history of cocaine or alcohol abuse or dependence were assessed after random assignment to 36 weeks of ATM (N=47) or a control condition in which use of a financial workbook was reviewed (N=43). Patients assigned to ATM were encouraged to deposit their funds into a third-party account, plan weekly expenditures, and negotiate monthly budgets. Substance use calendars and urine toxicology tests were collected every other week for 36 weeks and again 52 weeks after randomization. Results Patients assigned to ATM had significantly more negative toxicologies for cocaine metabolite over time than patients in the control group, and treating clinicians rated ATM patients as significantly more likely to be abstinent from illicit drugs. Self-reported abstinence from alcohol did not significantly differ between groups. Unexpectedly, patients assigned to ATM were more likely to be assigned a representative payee or a conservator than control participants during the follow-up period (ten of 47 versus two of 43). One patient in ATM assaulted the therapist when his check had not arrived. Conclusions ATM is an efficacious therapy for the treatment of cocaine abuse or dependence among people with concomitant psychiatric illness but requires protection of patient autonomy and staff safety. PMID:20592006

  17. Advisor-Teller Money Manager (ATM) therapy for substance use disorders.

    PubMed

    Rosen, Marc I; Rounsaville, Bruce J; Ablondi, Karen; Black, Anne C; Rosenheck, Robert A

    2010-07-01

    Patients with concomitant psychiatric and substance use disorders are commonly assigned representative payees or case managers to help manage their funds, but money management has not been conceptualized as a theory-based treatment. This randomized clinical trial was conducted to determine the effect of a money management-based therapy, advisor-teller money manager (ATM), on substance abuse or dependence. Ninety patients at a community mental health center who had a history of cocaine or alcohol abuse or dependence were assessed after random assignment to 36 weeks of ATM (N=47) or a control condition in which use of a financial workbook was reviewed (N=43). Patients assigned to ATM were encouraged to deposit their funds into a third-party account, plan weekly expenditures, and negotiate monthly budgets. Substance use calendars and urine toxicology tests were collected every other week for 36 weeks and again 52 weeks after randomization. Patients assigned to ATM had significantly more negative toxicologies for cocaine metabolite over time than patients in the control group, and treating clinicians rated ATM patients as significantly more likely to be abstinent from illicit drugs. Self-reported abstinence from alcohol did not significantly differ between groups. Unexpectedly, patients assigned to ATM were more likely to be assigned a representative payee or a conservator than control participants during the follow-up period (ten of 47 versus two of 43). One patient in ATM assaulted the therapist when his check had not arrived. ATM is an efficacious therapy for the treatment of cocaine abuse or dependence among people with concomitant psychiatric illness but requires protection of patient autonomy and staff safety.

  18. Fast neutron-gamma discrimination on neutron emission profile measurement on JT-60U.

    PubMed

    Ishii, K; Shinohara, K; Ishikawa, M; Baba, M; Isobe, M; Okamoto, A; Kitajima, S; Sasao, M

    2010-10-01

    A digital signal processing (DSP) system is applied to stilbene scintillation detectors of the multichannel neutron emission profile monitor in JT-60U. Automatic analysis of the neutron-γ pulse shape discrimination is a key issue to diminish the processing time in the DSP system, and it has been applied using the two-dimensional (2D) map. Linear discriminant function is used to determine the dividing line between neutron events and γ-ray events on a 2D map. In order to verify the validity of the dividing line determination, the pulse shape discrimination quality is evaluated. As a result, the γ-ray contamination in most of the beam heating phase was negligible compared with the statistical error with 10 ms time resolution.

  19. Impact of New Gamow-Teller Strengths on Explosive Type Ia Supernova Nucleosynthesis

    NASA Astrophysics Data System (ADS)

    Mori, Kanji; Famiano, Michael A.; Kajino, Toshitaka; Suzuki, Toshio; Hidaka, Jun; Honma, Michio; Iwamoto, Koichi; Nomoto, Ken'ichi; Otsuka, Takaharu

    2016-12-01

    Recent experimental results have confirmed a possible reduction in the Gamow-Teller (GT+) strengths of pf-shell nuclei. These proton-rich nuclei are of relevance in the deflagration and explosive burning phases of SNe Ia. While prior GT strengths result in nucleosynthesis predictions with a lower-than-expected electron fraction, a reduction in the GT+ strength can result in a slightly increased electron fraction compared to previous shell model predictions, though the enhancement is not as large as previous enhancements in going from rates computed by Fuller, Fowler, and Newman based on an independent particle model. A shell model parametrization has been developed that more closely matches experimental GT strengths. The resultant electron-capture rates are used in nucleosynthesis calculations for carbon deflagration and explosion phases of SNe Ia, and the final mass fractions are compared to those obtained using more commonly used rates.

  20. Long-pulse production of high current negative ion beam by using actively temperature controlled plasma grid for JT-60SA negative ion source

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kojima, A.; Hanada, M.; Yoshida, M.

    2015-04-08

    The temperature control system of the large-size plasma grid has been developed to realize the long pulse production of high-current negative ions for JT-60SA. By using this prototype system for the JT-60SA ion source, 15 A negative ions has been sustained for 100 s for the first time, which is three times longer than that obtained in JT-60U. In this system, a high-temperature fluorinated fluid with a high boiling point of 270 degree Celsius is circulated in the cooling channels of the plasma grids (PG) where a cesium (Cs) coverage is formed to enhance the negative ion production. Because themore » PG temperature control had been applied to only 10% of the extraction area previously, the prototype PG with the full extraction area (110 cm × 45 cm) was developed to increase the negative ion current in this time. In the preliminary results of long pulse productions of high-current negative ions at a Cs conditioning phase, the negative ion production was gradually degraded in the last half of 100 s pulse where the temperature of an arc chamber wall was not saturated. From the spectroscopic measurements, it was found that the Cs flux released from the wall might affect to the negative ion production, which implied the wall temperature should be kept low to control the Cs flux to the PG for the long-pulse high-current production. The obtained results of long-pulse production and the PG temperature control method contributes the design of the ITER ion source.« less

  1. Performance deterioration due to acceptance testing and flight loads; JT90 jet engine diagnostic program

    NASA Technical Reports Server (NTRS)

    Olsson, W. J.

    1982-01-01

    The results of a flight loads test of the JT9D-7 engine are presented. The goals of this test program were to: measure aerodynamic and inertia loads on the engine during flight, explore the effects of airplane gross weight and typical maneuvers on these flight loads, simultaneously measure the changes in engine running clearances and performance resulting from the maneuvers, make refinements of engine performance deterioration prediction models based on analytical results of the tests, and make recommendations to improve propulsion system performance retention. The test program included a typical production airplane acceptance test plus additional flights and maneuvers to encompass the range of flight loads in revenue service. The test results indicated that aerodynamic loads, primarily at take-off, were the major cause of rub-indicated that aerodynamic loads, primarily at take-off, were the major cause of rub-induced deterioration in the cold sectin of the engine. Differential thermal expansion between rotating and static parts plus aerodynamic loads combined to cause blade-to-seal rubs in the turbine.

  2. Design of tangential viewing phase contrast imaging for turbulence measurements in JT-60SA

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tanaka, K., E-mail: ktanaka@nifs.ac.jp; Department of Advanced Energy Engineering, Kyushu University, Kasuga, Fukuoka 816-8580; Coda, S.

    2016-11-15

    A tangential viewing phase contrast imaging system is being designed for the JT-60SA tokamak to investigate microturbulence. In order to obtain localized information on the turbulence, a spatial-filtering technique is applied, based on magnetic shearing. The tangential viewing geometry enhances the radial localization. The probing laser beam is injected tangentially and traverses the entire plasma region including both low and high field sides. The spatial resolution for an Internal Transport Barrier discharge is estimated at 30%–70% of the minor radius at k = 5 cm{sup −1}, which is the typical expected wave number of ion scale turbulence such as ionmore » temperature gradient/trapped electron mode.« less

  3. Direct and real time probe of photoinduced structure transition in colossal magnetoresistive material

    DOE PAGES

    Li, Junjie; Wang, Xuan; Zhou, Haidong; ...

    2016-07-29

    Here, we report a direct and real time measurement of photoinduced structure phase transition in single crystal La 0.84Sr 0.16MnO 3 using femtosecond electron diffraction. The melting of orthorhombic lattice ordering under femtosecond optical excitation is found involving two distinct processes with different time scales, an initial fast melting of orthorhombic phase in about 4 ps and a subsequent slower transformation in 90 ps and longer timescales. Furthermore, the fast process is designated as the initial melting of orthorhombic phase induced by the Mn-O bond change that is most likely driven by the quenching of the dynamic Jahn-Teller distortion followingmore » the photo-excitation. We attribute the slow process to the growing of newly formed structure domain from the photo-excited sites to the neighboring non-excited orthorhombic sites.« less

  4. Further characterization of spectral features attributable to titanium on the moon

    NASA Technical Reports Server (NTRS)

    Burns, R. G.; Parkin, K. M.; Loeffler, B. M.; Leung, I. S.; Abu-Eid, R. M.

    1976-01-01

    The following transitions are observed in the electronic absorption spectra of lunar titanaugites: Fe(2+) spin-allowed and spin-forbidden crystal field; Ti(3+) spin allowed and Jahn-Teller split crystal field; Ti(3+)-Ti(4+) CT; Fe(2+)-Ti(4+) CT; and O(2-)-Fe(2+), Ti(3+), Ti(4+) CT. Of these, the transitions involving Ti(3+) are unique to lunar or nonferric-bearing titanaugites. All titanaugites have the Fe(2+) crystal field and Fe(2+)-Ti(4+) CT transitions in common. These features in the diffuse reflectance spectra of lunar materials give rise to the '1.0 band' and to the observed absorption around 0.5-0.6 micron, respectively. Since regolith contains a variety of phases with coexisting Fe(2+), Ti(3+), and Ti(4+) ions, several metal-metal charge transfer processes are possible.

  5. Structural instability of the CoO 4 tetrahedral chain in SrCoO 3-δ thin films

    DOE PAGES

    Glamazda, A.; Choi, Kwang-yong; Lemmens, P.; ...

    2015-08-31

    Raman scattering experiments together with detailed lattice dynamic calculations are performed to elucidate crystallographic and electronic peculiarities of SrCoO 3-δ films. We observe that the 85 cm -1 phonon mode involving the rotation of a CoO 4 tetrahedron undergoes a hardening by 21 cm -1 when the temperature is decreased. In addition, new phonon modes appear at 651.5 and 697.6 cm -1 . The latter modes are attributed to the Jahn-Teller activated modes. Upon cooling from room temperature, all phonons exhibit an exponential-like increase of intensity with a characteristic energy of about 103–107 K. We attribute this phenomenon to anmore » instability of the CoO 4 tetrahedral chain structure, which constitutes a key ingredient to understand the electronic and structural properties of the brownmillerite SrCoO 2.5.« less

  6. Characterization and frequency-thermal response of electrical properties of Cu nanoferrite prepared by sol-gel method

    NASA Astrophysics Data System (ADS)

    Moghadasi, Fatemeh S.; Daadmehr, Vahid; Kashfi, Monire

    2016-10-01

    In this paper, we have synthesized copper ferrite nanocrystals using sol-gel method. X-ray diffraction (XRD) analysis confirms that the ferrite has cubic spinal structure and shows Jahn-Teller effect. Also, scan electron microscope (SEM) image demonstrates that grains are nano size order. We showed that the dielectric properties are compatible with the Maxwell-Wagner model and phenomenological Koop's theory. Loss tangent and conductivity of the ferrite have been measured to have small values of 2.4 and 2×10-7 S/m, respectively at room temperature and at 12 Hz. Conductivity has been investigated in terms of localized hopping mechanism and good obedience of Jonscher's law was observed. Variation of activation energy was studied and showed a transition temperature of 443 °K. The electrical modulus shows relaxation of interfacial polarization with relaxation time of 0.318 ms at 24 °C and 15.9 μs at 72 °C. In Impedance spectroscopy, we observed the effects of grain and grain boundary. By increasing temperature, capacity and conduction would increase which show easier polarization process and a semiconducting behavior. Also, relaxation times are shifted to smaller values to represent increasing the electrons mobility.

  7. Two-dimensional La2/3Sr4/3MnO4 Manganite Films Probed by Epitaxial Strain and Cation Ordering

    NASA Astrophysics Data System (ADS)

    Nelson-Cheeseman, Brittany; Santos, Tiffany; Bhattacharya, Anand

    2010-03-01

    Dimensionality is known to play a central role in the properties of strongly correlated systems. Here we investigate magnetism and transport in thin films of the Ruddlesden-Popper n=1 phase, La1-xSr1+xMnO4. Within this material, the MnO6-octahedra form two-dimensional perovskite sheets separated by an extra rocksalt layer. By fabricating high quality thin films with ozone-assisted molecular beam epitaxy, we study how the effects of epitaxial strain and intentional cation ordering, known as digital synthesis, influence the properties of this 2-dimensional manganite. For example, at the same Mn^3+:Mn^4+ ratio (2:1) as its fully spin-polarized 3D manganite counterpart, this two dimensional analog at x=1/3 only displays a spin glass phase below 20K in bulk. This is believed to result from a competition between superexchange and double exchange, as well as disordered Jahn-Teller distortions. However, in our films we find weak ferromagnetic order up to much higher temperatures in addition to a low temperature spin glass phase. We will discuss how strain and cation order effect the presence of this weak ferromagnetism.

  8. Variational Principles, Occam Razor and Simplicity Paradox

    NASA Astrophysics Data System (ADS)

    Berezin, Alexander A.

    2004-05-01

    Variational minimum principles (VMP) refer to energy (statics, Thomson and Earnshaw theorems in electrostatics), action (Maupertuis, Euler, Lagrange, Hamilton), light (Fermat), quantum paths (Feynman), etc. Historically, VMP appeal to some economy in nature, similarly to Occam Razor Parsimony (ORP) principle. Version of ORP are "best world" (Leibniz), Panglossianism (Voltaire), and "most interesting world" (Dyson). Conceptually, VMP exemplify curious fact that infinite set is often simpler than its subsets (e.g., set of all integers is simpler than set of primes). Algorithmically very simple number 0.1234567... (Champernowne constant) contains Library of Babel of "all books" (Borges) and codes (infinitely many times) everything countably possible. Likewise, full Megaverse (Everett, Deutsch, Guth, Linde) is simpler than our specific ("Big Bang") universe. Dynamically, VMP imply memory effects akin to hysteresis. Similar ideas are "water memory" (Benveniste, Josephson) and isotopic biology (Berezin). Paradoxically, while ORP calls for economy (simplicity), unfolding of ORP in VMP seemingly works in the opposite direction allowing for complexity emergence (e.g., symmetry breaking in Jahn-Teller effect). Metaphysical extrapolation of this complimentarity may lead to "it-from-bit" (Wheeler) reflection of why there is something rather than nothing.

  9. Turbulence characteristics of compressor discharge flows. [JT9D engine tests

    NASA Technical Reports Server (NTRS)

    Grant, H. P.

    1979-01-01

    Turbulence measurements were conducted in a large gas turbine engine (JT9D) at the entrance to the diffuser duct, joining the compressor discharge to the combustor inlet. Hot film probe and hot wire probe measurements were obtained at temperatures from 450K (350F) (idle) to 608K (635F) (rich approach). At I.D. (25 percent span) and mid-span locations, the turbulence intensity increased slightly from 6 + or - percent at idle condition to 7 or - 1 percent at rich approach. At O.D. (75 percent span) the turbulent intensity increased more rapidly, from 7.5 + or - 0.5 percent at idle to 15 + or - 0.5 percent at rich approach. The spectra showed turbulent energy distributed uniformly over a 0.1 to 5 KHz bandwidth (down 3db) at all operating conditions, corresponding to random turbulence with velocity wave lengths of 2 cm to 1 meter travelling at the mean velocity of 100 m/sec. Tests results are given in tables and graphs.

  10. Edge safety factor at the onset of plasma disruption during VDEs in JT-60U

    NASA Astrophysics Data System (ADS)

    Sugihara, Masayoshi; Lukash, Victor; Khayrutdinov, Rustam; Neyatani, Yuzuru

    2004-10-01

    Detailed examinations of the value of the edge safety factor (qa) at the onset of thermal quench (TQ) during intentional vertical displacement event (VDE) experiments in JT-60U are carried out using two different reconstruction methods, FBI/FBEQU and DINA. The results from the two methods are very similar and show that the TQ occurs when the qa value is in the range between 1.5 and 2. This result suggests that the predictive simulations for VDEs should be performed within this range of q to examine the subsequent differences in the halo currents, plasma movement and other plasma behaviour during the current quench.

  11. IMPACT OF NEW GAMOW–TELLER STRENGTHS ON EXPLOSIVE TYPE IA SUPERNOVA NUCLEOSYNTHESIS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mori, Kanji; Famiano, Michael A.; Kajino, Toshitaka

    2016-12-20

    Recent experimental results have confirmed a possible reduction in the Gamow–Teller (GT{sub +}) strengths of pf-shell nuclei. These proton-rich nuclei are of relevance in the deflagration and explosive burning phases of SNe Ia. While prior GT strengths result in nucleosynthesis predictions with a lower-than-expected electron fraction, a reduction in the GT{sub +} strength can result in a slightly increased electron fraction compared to previous shell model predictions, though the enhancement is not as large as previous enhancements in going from rates computed by Fuller, Fowler, and Newman based on an independent particle model. A shell model parametrization has been developed thatmore » more closely matches experimental GT strengths. The resultant electron-capture rates are used in nucleosynthesis calculations for carbon deflagration and explosion phases of SNe Ia, and the final mass fractions are compared to those obtained using more commonly used rates.« less

  12. Fast neutron-gamma discrimination on neutron emission profile measurement on JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ishii, K.; Okamoto, A.; Kitajima, S.

    2010-10-15

    A digital signal processing (DSP) system is applied to stilbene scintillation detectors of the multichannel neutron emission profile monitor in JT-60U. Automatic analysis of the neutron-{gamma} pulse shape discrimination is a key issue to diminish the processing time in the DSP system, and it has been applied using the two-dimensional (2D) map. Linear discriminant function is used to determine the dividing line between neutron events and {gamma}-ray events on a 2D map. In order to verify the validity of the dividing line determination, the pulse shape discrimination quality is evaluated. As a result, the {gamma}-ray contamination in most of themore » beam heating phase was negligible compared with the statistical error with 10 ms time resolution.« less

  13. Design and development of a four-cell sorption compressor based J-T cooler using R134a as working fluid

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mehta, R. N.; Bapat, S. L.; Atrey, M. D.

    The need of a cooler with no electromagnetic interference and practically zero vibration has led to sorption compressor based Joule-Thomson (J-T) coolers. These are useful for sophisticated electronic, ground based and space borne systems. In a Sorption compressor, adsorbed gases are desorbed into a confined volume by raising temperature of the sorption bed resulting in an increase in pressure of the liberated gas. In order to have the system (compressor) functioning on a continuous basis, with almost a constant gas flow rate, multiple cells are used with the adaptation of Temperature Swing Adsorption (TSA) process. As the mass of themore » desorbed gas dictates the compressor throughput, a combination of sorbent material with high adsorption capacity for a chosen gas or gas mixture has to be selected for efficient operation of the compressor. Commercially available (coconut-shell base) activated carbon has been selected for the present application. The characterization study for variation of discharge pressure is used to design the Four-cell sorption compressor based cryocooler with a desired output. Apart from compressor, the system includes a) After cooler b) Return gas heat exchanger c) capillary tube as the J-T expansion device and d) Evaporator.« less

  14. Gamow-Teller transitions in the 64Ni(3He, t)64Cu reaction

    NASA Astrophysics Data System (ADS)

    Popescu, L.; Adachi, T.; Berg, G. P. A.; von Brentano, P.; De Frenne, D.; Fujita, K.; Fujita, Y.; Hatanaka, K.; Jacobs, E.; Negret, A.; Nakanishi, K.; Sakemi, Y.; Shimbara, Y.; Shimizu, Y.; Tameshige, Y.; Tamii, A.; Uchida, M.; Yosoi, M.

    2005-10-01

    In order to study the Gamow-Teller (GT) transitions in the fp-shell nucleus 64Cu, the 64Ni(3He, t)64Cu charge-exchange reaction was investigated at E3He= 140 MeV/nucleon [1]. The outgoing tritons were momentum analysed by the Grand Raiden spectrometer at 0°. The very high energy resolution of 35 keV (FWHM) allowed the separation of individual levels in the excitation energy region from 0 to 3.5 MeV. An angular distribution analysis was performed for the observed transitions to these states. In addition to the ground state (g.s.), known to be a Jπ = 1+ GT state, several excited states showed L = 0 nature, making them candidates of GT states. At higher excitation energies, the level density becomes very high and a bump-like structure, the so-called GT Giant Resonance, dominates the spectrum.

  15. Bethe, Oppenheimer, Teller and the Fermi Award: Norris Bradbury Speaks

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Meade, Roger Allen

    In 1956 the Enrico Fermi Presidential Award was established to recognize scientists, engineers, and science policymakers who gave unstintingly over their careers to advance energy science and technology. The first recipient was John von Neumann. .1 Among those scientists who were thought eligible for the award were Hans Bethe, J. Robert Oppenheimer, and Edward Teller. In 1959 Norris Bradbury was asked to comment on the relative merits of each these three men, whom he knew well from their affiliation with Los Alamos. Below is a reproduction of the letter Bradbury sent to Dr. Warren C. Johnson of the AEC’s Generalmore » Advisory Committee(GAC) containing his evaluation of each man. The letter might surprise those not accustomed to Bradbury’s modus operandi of providing very detailed and forthright answers to the AEC. The letter, itself, was found in cache of old microfilm. Whether because of the age of the microfilm or the quality of the filming process, portions of the letter are not legible. Where empty brackets appear, the word or words could not be read or deduced. Words appearing in brackets are guesses that appear, from the image, to be what was written. These guesses, of course, are just that – guesses.« less

  16. Is talking to an automated teller machine natural and fun?

    PubMed

    Chan, F Y; Khalid, H M

    Usability and affective issues of using automatic speech recognition technology to interact with an automated teller machine (ATM) are investigated in two experiments. The first uncovered dialogue patterns of ATM users for the purpose of designing the user interface for a simulated speech ATM system. Applying the Wizard-of-Oz methodology, multiple mapping and word spotting techniques, the speech driven ATM accommodates bilingual users of Bahasa Melayu and English. The second experiment evaluates the usability of a hybrid speech ATM, comparing it with a simulated manual ATM. The aim is to investigate how natural and fun can talking to a speech ATM be for these first-time users. Subjects performed the withdrawal and balance enquiry tasks. The ANOVA was performed on the usability and affective data. The results showed significant differences between systems in the ability to complete the tasks as well as in transaction errors. Performance was measured on the time taken by subjects to complete the task and the number of speech recognition errors that occurred. On the basis of user emotions, it can be said that the hybrid speech system enabled pleasurable interaction. Despite the limitations of speech recognition technology, users are set to talk to the ATM when it becomes available for public use.

  17. Plasma equilibrium control during slow plasma current quench with avoidance of plasma-wall interaction in JT-60U

    NASA Astrophysics Data System (ADS)

    Yoshino, R.; Nakamura, Y.; Neyatani, Y.

    1997-08-01

    In JT-60U a vertical displacement event (VDE) is observed during slow plasma current quench (Ip quench) for a vertically elongated divertor plasma with a single null. The VDE is generated by an error in the feedback control of the vertical position of the plasma current centre (ZJ). It has been perfectly avoided by improving the accuracy of the ZJ measurement in real time. Furthermore, plasma-wall interaction has been avoided successfully during slow Ip quench owing to the good performance of the plasma equilibrium control system

  18. Anisotropic electron temperature measurements without knowing the spectral transmissivity for a JT-60SA Thomson scattering diagnostic.

    PubMed

    Tojo, H; Hatae, T; Yatsuka, E; Itami, K

    2012-10-01

    This paper focuses on a method for measuring the electron temperature (T(e)) without knowing the transmissivity using Thomson scattering diagnostic with a double-pass scattering system. Application of this method for measuring the anisotropic T(e), i.e., the T(e) in the directions parallel (T(eparallel)) and perpendicular (T(eperpendicular)) to the magnetic field, is proposed. Simulations based on the designed parameters for a JT-60SA indicate the feasibility of the measurements except in certain T(e) ranges, e.g., T(eparallel) ~ 3.5T(eperpendicular) at 120° of the scattering angle.

  19. Enhanced vibronic interaction caused by local lattice symmetry lowering in the (Fe, Mg)As2 ternary system

    NASA Astrophysics Data System (ADS)

    Pishtshev, A.; Rubin, P.

    2018-04-01

    By means of periodic density functional theory (DFT) electronic structure calculations, we investigate iron-site doping effects in a structural model of bulk FeAs2. Simulations performed within the projector augmented-wave method-Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) functional scheme reveal that the impacts of the two stoichiometric substitutions Fe → Mg and Fe → Ni are radically different with respect to the structural and electronic behavior of the dopants. In particular, unlike the Ni dopant, the Mg dopant incorporated in FeAs2 occupies a noncentral equilibrium position characterized by an off-center displacement from the reference higher-symmetry position. Analysis of the respective electron and vibrational factors allows us to explain this result in terms of the local pseudo Jahn-Teller effect (pJTE). On the basis of DFT calculations, we deduce which electron orbitals and lattice vibrational modes are appropriate for promoting the local instability at the origin of the pJTE. Quantitative evaluations of the pJTE parameters performed within the polyatomic formalism of an effective tight-binding model show that it is just the enhanced vibronic interaction in the Mg-[FeAs6] cluster that is responsible for the local lattice symmetry breaking.

  20. [Cu(aq)]2+ is structurally plastic and the axially elongated octahedron goes missing

    NASA Astrophysics Data System (ADS)

    Frank, Patrick; Benfatto, Maurizio; Qayyum, Munzarin

    2018-05-01

    High resolution (k = 18 Å-1 or k = 17 Å-1) copper K-edge EXAFS and MXAN (Minuit X-ray Absorption Near Edge) analyses have been used to investigate the structure of dissolved [Cu(aq)]2+ in 1,3-propanediol (1,3-P) or 1,5-pentanediol (1,5-P) aqueous frozen glasses. EXAFS analysis invariably found a single axially asymmetric 6-coordinate (CN6) site, with 4×Oeq = 1.97 Å, Oax1 = 2.22 Å, and Oax2 = 2.34 Å, plus a second-shell of 4×Owater = 3.6 Å. However, MXAN analysis revealed that [Cu(aq)]2+ occupies both square pyramidal (CN5) and axially asymmetric CN6 structures. The square pyramid included 4×H2O = 1.95 Å and 1×H2O = 2.23 Å. The CN6 sites included either a capped, near perfect, square pyramid with 5×H2O = 1.94 ± 0.04 Å and H2Oax = 2.22 Å (in 1,3-P) or a split axial configuration with 4×H2O = 1.94, H2Oax1 = 2.14 Å, and H2Oax2 = 2.28 Å (in 1,5-P). The CN6 sites also included an 8-H2O second-shell near 3.7 Å, which was undetectable about the strictly pyramidal sites. Equatorial angles averaging 94° ± 5° indicated significant departures from tetragonal planarity. MXAN assessment of the solution structure of [Cu(aq)]2+ in 1,5-P prior to freezing revealed the same structures as previously found in aqueous 1M HClO4, which have become axially compressed in the frozen glasses. [Cu(aq)]2+ in liquid and frozen solutions is dominated by a 5-coordinate square pyramid, but with split axial CN6 appearing in the frozen glasses. Among these phases, the Cu-O axial distances vary across 1 Å, and the equatorial angles depart significantly from the square plane. Although all these structures remove the dx2-y2, dz2 degeneracy, no structure can be described as a Jahn-Teller (JT) axially elongated octahedron. The JT-octahedral description for dissolved [Cu(aq)]2+ should thus be abandoned in favor of square pyramidal [Cu(H2O)5]2+. The revised ligand environments have bearing on questions of the Cu(i)/Cu(ii) self-exchange rate and on the mechanism for ligand exchange

  1. Behaviour of tritium in the vacuum vessel of JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kobayashi, K.; Miya, N.; Ikeda, Y.

    2015-03-15

    The disassembly of the JT-60U torus started in 2010 after 18 years of deuterium plasma operations. The vessel is made of Inconel 625. Therefore, it was very important to study the hydrogen isotope (particularly tritium) behavior in Inconel 625 from the viewpoint of the clearance procedure. Inconel 625 specimen was exposed to the D{sub 2} (92.8 %) - T{sub 2} (7.2 %) gas mixture at 573 K for 5 hours. The tritium release from the specimen at 298 K was controlled for about 1 year. After that a part of tritium remaining in the specimen was released by heating upmore » to 1073 K. Other part of tritium trapped in the specimen was measured by chemical etching method. Most of the chemical form of the released tritium was HTO. The contaminated specimen by tritium was released continuously the diffusible tritium under the ambient condition. In the tritium release experiment, the amount of desorbed tritium was about 99% during 1 year. It was considered that the tritium in Inconel 625 was released easily.« less

  2. Nematic phase in the CE-regime of colossal magnetoresistive manganites

    NASA Astrophysics Data System (ADS)

    Ochoa, Emily; Sen, Cengiz; Dagotto, Elbio; Lamar/UTK Collaboration

    We report nematic phase tendencies around the first order CE transition in the two-orbital double exchange model with Jahn-Teller phonons at electronic density n = 0 . 5 . Starting with a random state at high temperatures, we employ a careful cool-down method using a Monte Carlo algorithm. We then monitor the spin structure factor S (q) of the CE phase as a function of temperature. Near the critical temperature, S (q) grows with decreasing temperature for both right- and left-ordered CE ladders, followed by a spontaneous symmetry breaking into one or the other as the critical temperature is achieved. Below the critical temperature a pure CE state with a staggered charge order is obtained. Our results are similar to those observed in pnictides in earlier studies. Lamar University Office of Undergraduate Research, and U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.

  3. A2TiF 5· nH 2O ( A=K, Rb, or Cs; n=0 or 1): Synthesis, structure, characterization, and calculations of three new uni-dimensional titanium fluorides

    NASA Astrophysics Data System (ADS)

    Jo, Vinna; Woo Lee, Dong; Koo, Hyun-Joo; Ok, Kang Min

    2011-04-01

    Three new uni-dimensional alkali metal titanium fluoride materials, A2TiF 5· nH 2O ( A=K, Rb, or Cs; n=0 or 1) have been synthesized by hydrothermal reactions. The structures of A2TiF 5· nH 2O have been determined by single-crystal X-ray diffraction. The Ti 4+ cations have been reduced to Ti 3+ during the synthesis reactions. All three A2TiF 5· nH 2O materials contain novel 1-D chain structures that are composed of the slightly distorted Ti 3+F 6 corner-sharing octahedra attributable to the Jahn-Teller distortion. The coordination environment of the alkali metal cations plays an important role to determine the degree of turning in the chain structures. Complete structural analyses, Infrared and UV-vis diffuse reflectance spectra, and thermal analyses are presented, as are electronic structure calculations.

  4. Neutron diffraction study of layered Ni dioxides: Ag2NiO2

    NASA Astrophysics Data System (ADS)

    Nozaki, Hiroshi; Sugiyama, Jun; Janoschek, Marc; Roessli, Bertrand; Pomjakushin, Vladimir; Keller, Lukas; Yoshida, Hiroyuki; Hiroi, Zenji

    2008-03-01

    In order to elucidate the antiferromagnetic (AF) nature of hexagonal Ag2NiO2 with TN = 56 K and to know the mechanism of the structural phase transition of TS~270 K, neutron powder diffraction patterns have been measured in the temperature range between 1.5 and 330 K. One magnetic Bragg peak indexed as \\frac {1}{3}~\\frac {1}{3}~0 is clearly observed below TN, confirming the formation of long-range AF order, reported by a muon-spin spectroscopy measurement. The weak intensity of the magnetic peak also suggests the two-dimensional nature of the AF order, but the spin structure is still unknown. In addition, the precise structural analysis of the data between 160 and 330 K shows that only the cH-axis length changes drastically at TS, which suggests the appearance of local Jahn-Teller distortion below TS.

  5. Present knowledge of electronic properties and charge transport of icosahedral boron-rich solids

    NASA Astrophysics Data System (ADS)

    Werheit, Helmut

    2009-06-01

    B12 icosahedra or related structure elements determine the different modifications of elementary boron and numerous boron-rich compounds from α-rhombohedral boron with 12 to YB66 type with about 1584 atoms per unit cell. Typical are well-defined high density intrinsic defects: Jahn-Teller distorted icosahedra, vacancies, incomplete occupancies, statistical occupancies and antisite defects. The correlation between intrinsic point defects and electron deficiencies solves the discrepancy between theoretically predicted metal and experimentally proved semiconducting character. The electron deficiencies generate split-off valence states, which are decisive for the electronic transport, a superposition of band-type and hopping-type conduction. Their share depends on actual conditions like temperature or pre-excitation. The theoretical model of bipolaron hopping is incompatible with numerous experiments. Technical application of the typically p-type icosahedral boron-rich solids requires suitable n-type counterparts; doping and other possibilities are discussed.

  6. Double Gamow-Teller Transitions and its Relation to Neutrinoless β β Decay

    NASA Astrophysics Data System (ADS)

    Shimizu, Noritaka; Menéndez, Javier; Yako, Kentaro

    2018-04-01

    We study the double Gamow-Teller (DGT) strength distribution of 48Ca with state-of-the-art large-scale nuclear shell model calculations. Our analysis shows that the centroid energy of the DGT giant resonance depends mostly on the isovector pairing interaction, while the resonance width is more sensitive to isoscalar pairing. Pairing correlations are also key in neutrinoless β β (0 ν β β ) decay. We find a simple relation between the centroid energy of the 48Ca DGT giant resonance and the 0 ν β β decay nuclear matrix element. More generally, we observe a very good linear correlation between the DGT transition to the ground state of the final nucleus and the 0 ν β β decay matrix element. The correlation, which originates on the dominant short-range character of both transitions, extends to heavier systems including several β β emitters and also holds in energy-density functional results. Our findings suggest that DGT experiments can be a very valuable tool to obtain information on the value of 0 ν β β decay nuclear matrix elements.

  7. Numerical analyses of baseline JT-60SA design concepts with the COREDIV code

    NASA Astrophysics Data System (ADS)

    Zagórski, R.; Gałązka, K.; Ivanova-Stanik, I.; Stępniewski, W.; Garzotti, L.; Giruzzi, G.; Neu, R.; Romanelli, M.

    2017-06-01

    JT-60SA reference design scenarios at high (#3) and low (#2) density have been analyzed with the help of the self-consistent COREDIV code. Simulations results for a standard C wall and full W wall have been compared in terms of the influence of impurities, both intrinsic (C, W) and seeded (N, Ar, Ne, Kr), on the radiation losses and plasma parameters. For scenario #3 in a C environment, the regime of detachment on divertor plates can be achieved with N or Ne seeding, whereas for the low density and high power scenario (#2), the C and seeding impurity radiation does not effectively reduce power to the targets. In this case, only an increase of either average density or edge density together with Kr seeding might help to develop conditions with strong radiation losses and semi-detached conditions in the divertor. The calculations show that, in the case of a W divertor, the power load to the plate is mitigated by seeding and the central plasma dilution is smaller compared to the C divertor. For the high density case (#3) with Ne seeding, operation in full detachment mode is predicted. Ar seems to be an optimal choice for the low-density high-power scenario #2, showing a wide operating window, whereas Ne leads to high plasma dilution at high seeding levels albeit not achieving semi-detached conditions in the divertor.

  8. Shape coexistence, shape evolution and Gamow-Teller {beta}-decay of neutron-rich A Asymptotically-Equal-To 100 nuclei

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Petrovici, A.; Schmid, K. W.; Faessler, A.

    The structure of neutron-rich nuclei in the A Asymptotically-Equal-To 100 mass region relevant for the astrophysical r process manifests drastic changes in some isotopic chains and often sudden variations of particular nuclear properties have been identified. For a realistic description of the evolution in structure with increasing energy, spin, and isospin determined by shape coexistence and mixing beyond-mean-field approaches are required. Our recent studies represent an attempt to the self-consistent description of the shape coexistence phenomena in neutron-rich A Asymptotically-Equal-To 100 nuclei within the complex Excited Vampir variational model with symmetry projection before variation using a realistic effective interaction basedmore » on the Bonn A potential in a large model space. Results concerning the triple shape coexistence and the shape evolution in the N=58 Sr and Zr isotopes, the shape evolution in a chain of Zr nuclei, as well as the Gamow-Teller {beta}-decay properties of neutron-rich Zr and Tc nuclei are presented.« less

  9. The 727 airplane target thrust reverser static performance model test for refanned JT8D engines

    NASA Technical Reports Server (NTRS)

    Chow, C. T. P.; Atkey, E. N.

    1974-01-01

    The results of a scale model static performance test of target thrust reverser configurations for the Pratt and Whitney Aircraft JT8D-100 series engine are presented. The objective of the test was to select a series of suitable candidate reverser configurations for the subsequent airplane model wind tunnel ingestion and flight controls tests. Test results indicate that adequate reverse thrust performance with compatible engine airflow match is achievable for the selected configurations. Tapering of the lips results in loss of performance and only minimal flow directivity. Door pressure surveys were conducted on a selected number of lip and fence configurations to obtain data to support the design of the thrust reverser system.

  10. EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N-, NH).

    PubMed

    Sharma, Ajay; Roemelt, Michael; Reithofer, Michael; Schrock, Richard R; Hoffman, Brian M; Neese, Frank

    2017-06-19

    The molybdenum trisamidoamine (TAA) complex [Mo] {[3,5-(2,4,6-i-Pr 3 C 6 H 2 ) 2 C 6 H 3 NCH 2 CH 2 N]Mo} carries out catalytic reduction of N 2 to ammonia (NH 3 ) by protons and electrons at room temperature. A key intermediate in the proposed [Mo] nitrogen reduction cycle is nitridomolybdenum(VI), [Mo(VI)]N. The addition of [e - /H + ] to [Mo(VI)]N to generate [Mo(V)]NH might, in principle, follow one of three possible pathways: direct proton-coupled electron transfer; H + first and then e - ; e - and then H + . In this study, the paramagnetic Mo(V) intermediate {[Mo]N} - and the [Mo]NH transfer product were generated by irradiating the diamagnetic [Mo]N and {[Mo]NH} + Mo(VI) complexes, respectively, with γ-rays at 77 K, and their electronic and geometric structures were characterized by electron paramagnetic resonance and electron nuclear double resonance spectroscopies, combined with quantum-chemical computations. In combination with previous X-ray studies, this creates the rare situation in which each one of the four possible states of [e - /H + ] delivery has been characterized. Because of the degeneracy of the electronic ground states of both {[Mo(V)]N} - and [Mo(V)]NH, only multireference-based methods such as the complete active-space self-consistent field (CASSCF) and related methods provide a qualitatively correct description of the electronic ground state and vibronic coupling. The molecular g values of {[Mo]N} - and [Mo]NH exhibit large deviations from the free-electron value g e . Their actual values reflect the relative strengths of vibronic and spin-orbit coupling. In the course of the computational treatment, the utility and limitations of a formal two-state model that describes this competition between couplings are illustrated, and the implications of our results for the chemical reactivity of these states are discussed.

  11. Investigations on the Local Structures and the Spin Hamiltonian Parameters for Cu2+ in (90-x)TeO2-10GeO2-xWO3 Glasses

    NASA Astrophysics Data System (ADS)

    Feng, Chun-Rong; Jian, Jun; Chen, Xiao-Hong; Du, Quan; Wang, Ling

    2017-12-01

    The local structures and the spin Hamiltonian parameters (SHPs) for Cu2+ in (90-x)TeO2-10GeO2-xWO3 glasses are theoretically investigated at various WO3 concentrations (x=7.5, 15, 22.5 and 30 mol%). Subject to the Jahn-Teller effect, the [CuO6]10- groups are found to experience the small or moderate tetragonal elongation distortions (characterised by the relative tetragonal elongation ratios ρ≈0.35-3.09%) in C4 axis. With only three adjusted coefficients a, b and ω, the relevant model parameters (Dq, k and ρ) are described by the Fourier type and linear functions, respectively, and the measured concentration dependences of the d-d transition bands and SHPs are reproduced. The maximum of g∥ and the minimum of |A∥| at x=15 mol% are illustrated from the abrupt decrease of the copper-oxygen electron cloud admixtures or covalency and the obvious decline of the copper 3d-3s (4s) orbital admixtures due to the decreasing electron cloud density around oxygen ligands spontaneously bonding with Cu2+ and Te4+ (W6+), respectively.

  12. Piezomagnetism and magnetoelastic memory in uranium dioxide

    DOE PAGES

    Jaime, M.; Saul, A.; Salamon, M.; ...

    2017-07-24

    Uranium dioxide (UO 2) is a prime nuclear fuel and perhaps the most thoroughly studied actinide material to date. Its thermal and magnetic properties remain, however, a puzzle resulting from strong couplings between magnetism and lattice vibrations. The magnetic state of this cubic material is characterized by a non- collinear antiferromagnetic structure and multidomain Jahn-Teller distortions that could be behind novel thermal properties. Here we show that single crystals of UO 2, subjected to magnetic fields up to 95 T in the magnetic state, exhibit the abrupt appearance of positive linear magnetostriction leading to a trigonal distortion. Upon reversal ofmore » the field the linear term also reverses sign, a hallmark of piezomagnetism. The switching phenomenon occurs at ± 18 T and persists during subsequent field reversals, demonstrating robust magneto-elastic memory. This is the first example of piezomagnetism in an actinide spin system and the magneto-elastic memory loop here is nearly an order of magnitude wider in field than those previously observed, making UO 2 the hardest piezomagnet known. The possibility of an inverse phase with reduced magnetocrystalline anisotropy is considered to explain these effects.« less

  13. Piezomagnetism and magnetoelastic memory in uranium dioxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jaime, M.; Saul, A.; Salamon, M.

    Uranium dioxide (UO 2) is a prime nuclear fuel and perhaps the most thoroughly studied actinide material to date. Its thermal and magnetic properties remain, however, a puzzle resulting from strong couplings between magnetism and lattice vibrations. The magnetic state of this cubic material is characterized by a non- collinear antiferromagnetic structure and multidomain Jahn-Teller distortions that could be behind novel thermal properties. Here we show that single crystals of UO 2, subjected to magnetic fields up to 95 T in the magnetic state, exhibit the abrupt appearance of positive linear magnetostriction leading to a trigonal distortion. Upon reversal ofmore » the field the linear term also reverses sign, a hallmark of piezomagnetism. The switching phenomenon occurs at ± 18 T and persists during subsequent field reversals, demonstrating robust magneto-elastic memory. This is the first example of piezomagnetism in an actinide spin system and the magneto-elastic memory loop here is nearly an order of magnitude wider in field than those previously observed, making UO 2 the hardest piezomagnet known. The possibility of an inverse phase with reduced magnetocrystalline anisotropy is considered to explain these effects.« less

  14. Topological magnetic phase in LaMnO3 (111) bilayer

    NASA Astrophysics Data System (ADS)

    Weng, Yakui; Huang, Xin; Yao, Yugui; Dong, Shuai

    Candidates for correlated topological insulators, originated from the spin-orbit coupling as well as Hubbard type correlation, are expected in the (111) bilayer of perovskite-structural transition-metal oxides. Based on the first-principles calculation and tight-binding model, the electronic structure of a LaMnO3 (111) bilayer sandwiched in LaScO3 barriers has been investigated. For the ideal undistorted perovskite structure, the Fermi energy of LaMnO3 (111) bilayer just stays at the Dirac point, rendering a semi-metal (graphene-like) which is also a half-metal (different from graphene nor previous studied LaNiO3 (111) bilayer). The Dirac cone can be opened by the spin-orbit coupling, giving rise to nontrivial topological bands corresponding to the (quantized) anomalous Hall effect. For the realistic orthorhombic distorted lattice, the Dirac point moves with increasing Hubbard repulsion (or equivalent Jahn-Teller distortion). Finally, a Mott gap opens, establishing a phase boundary between the Mott insulator and topological magnetic insulator. Our calculation finds that the gap opened by spin-orbit coupling is much smaller in the orthorhombic distorted lattice (~ 1 . 7 meV) than the undistorted one (~11 meV).

  15. Pressure transfer function of a JT15D nozzle due to acoustic and convected entropy fluctuations

    NASA Astrophysics Data System (ADS)

    Miles, J. H.

    An acoustic transmission matrix analysis of sound propagation in a variable area duct with and without flow is extended to include convected entropy fluctuations. The boundary conditions used in the analysis are a transfer function relating entropy and pressure at the nozzle inlet and the nozzle exit impedance. The nozzle pressure transfer function calculated is compared with JT15D turbofan engine nozzle data. The one dimensional theory for sound propagation in a variable area nozzle with flow but without convected entropy is good at the low engine speeds where the nozzle exit Mach number is low (M=0.2) and the duct exit impedance model is good. The effect of convected entropy appears to be so negligible that it is obscured by the inaccuracy of the nozzle exit impedance model, the lack of information on the magnitude of the convected entropy and its phase relationship with the pressure, and the scatter in the data. An improved duct exit impedance model is required at the higher engine speeds where the nozzle exit Mach number is high (M=0.56) and at low frequencies (below 120 Hz).

  16. Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

    2010-12-01

    SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

  17. Cryogenic thermometry for refrigerant distribution system of JT-60SA

    NASA Astrophysics Data System (ADS)

    Natsume, K.; Murakami, H.; Kizu, K.; Yoshida, K.; Koide, Y.

    2015-12-01

    JT-60SA is a fully superconducting fusion experimental device involving Japan and Europe. The cryogenic system supplies supercritical or gaseous helium to superconducting coils through valve boxes or coil terminal boxes and in-cryostat pipes. There are 86 temperature measurement points at 4 K along the distribution line. Resistance temperature sensors will be installed on cooling pipes in vacuum. In this work, two sensor attachment methods, two types of sensor, two thermal anchoring methods, and two sensor fixation materials have been experimentally evaluated in terms of accuracy and mass productivity. Finally, the verification test of thermometry has been conducted using the sample pipe fabricated in the same way to the production version, which has been decided by the comparison experiments. The TVO sensor is attached by the saddle method with Apiezon N grease and the measurement wires made of phosphor bronze are wound on the pipe with Stycast 2850FT as the thermal anchoring. A Cernox sensor is directly immersed in liquid helium as a reference thermometer during the experiment. The measured temperature difference between the attached one and reference one has been within ±15 mK in the range of 3.40-4.73 K. It has satisfies the accuracy requirement of 0.1 K.

  18. Diminished CAGE Effect in {p}-H2: Infrared Spectra of CH3S Observed from Photolysis of CH3SH, CH3SCH3, and CH3SSCH3 Isolated in {p}-H2

    NASA Astrophysics Data System (ADS)

    Lee, Yuan-Pern; Bahou, Mohammed

    2010-06-01

    We report infrared absorption spectrum of the methylthio (or thiomethoxy) radical, CH3S, isolated in solid {p}-H2. CH3S was produced by in situ UV photodissociation of three precursors: CH3SH, CH3SH3, and CH3SSCH3 isolated in solid {p}-H2. New absorption features commonly observed with similar intensity ratios in experiments using these precursors are assigned as absorption of CH3S. In Addition to the previously assigned transitions of ν 3 (a1) at 727.1 cm-1, fundamental transitions ν 6 (a1) at 771.1, ν 6 (e) at 1056.6, ν 5 (a1) at 1400.0, and &nu 4 (a1) at 2898.0 cm-1 were observed. The wavenumbers of these features agree satisfactorily with those predicted with a spin-vibronic Hamiltonian accounting for the anharmonic effects and the Jahn-Teller effects to the qu rtic term; the corresponding wavenumbers predicted from theory are ν 6 (a1) at 793, ν 6 (e) at 1105, ν 5 (a1) at 1436, and ν 4 (a1) at 2938 cm-1, with deviations of 14-4.6 % from experiments. Previous attempts of UV photolysis of CH3SCH3 and CH3SSCH3 isolated in an Ar matrix failed to produce CH3S. These results serve as an excellent example that the diminished cae effect of solid {p}-H2 makes production of free radicals via photolysis in situ feasible. If time permits, other examples will be discussed. A. V. Marenich and J. E. Boggs, J. Chem. Theory Comput., 1, 1162 (2005).

  19. Investigations of the local distortions and EPR parameters for Cu2+ in xNa2 O-(30-x)K2 O-70B2 O3 (5 ≤ x ≤ 25 mol%) glasses.

    PubMed

    Zhang, Zhen-Ya; Wu, Shao-Yi; Zhang, Fu; Zhang, Cheng-Xi; Qin, Rui-Jie; Gao, Han

    2018-03-01

    The local distortions and electron paramagnetic resonance parameters for Cu 2+ in the mixed alkali borate glasses xNa 2 O-(30-x)K 2 O-70B 2 O 3 (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na 2 O compositions x. Owing to the Jahn-Teller effect, the octahedral [CuO 6 ] 10- clusters show significant tetragonal elongation ratios p ~19% along the C 4 axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi-linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi-linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi-linear relationships of the relevant quantities (i.e., Dq, k, and p) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal-fields and the electronic cloud distribution around Cu 2+ with the variation of the composition of Na 2 O. Copyright © 2017 John Wiley & Sons, Ltd.

  20. Combined first-principles and model Hamiltonian study of the perovskite series R MnO 3 (R =La ,Pr ,Nd ,Sm ,Eu , and Gd )

    NASA Astrophysics Data System (ADS)

    Kováčik, Roman; Murthy, Sowmya Sathyanarayana; Quiroga, Carmen E.; Ederer, Claude; Franchini, Cesare

    2016-02-01

    We merge advanced ab initio schemes (standard density functional theory, hybrid functionals, and the G W approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic, magnetic, and dielectric properties of the manganite family R MnO3 (R =La,Pr,Nd,Sm,Eu, and Gd) . The link between first principles and tight binding is established by downfolding the physically relevant subset of 3 d bands with eg character by means of maximally localized Wannier functions (MLWFs) using the VASP2WANNIER90 interface. The MLWFs are then used to construct a general tight-binding Hamiltonian written as a sum of the kinetic term, the Hund's rule coupling, the JT coupling, and the electron-electron interaction. The dispersion of the tight-binding (TB) eg bands at all levels are found to match closely the MLWFs. We provide a complete set of TB parameters which can serve as guidance for the interpretation of future studies based on many-body Hamiltonian approaches. In particular, we find that the Hund's rule coupling strength, the Jahn-Teller coupling strength, and the Hubbard interaction parameter U remain nearly constant for all the members of the R MnO3 series, whereas the nearest-neighbor hopping amplitudes show a monotonic attenuation as expected from the trend of the tolerance factor. Magnetic exchange interactions, computed by mapping a large set of hybrid functional total energies onto an Heisenberg Hamiltonian, clarify the origin of the A-type magnetic ordering observed in the early rare-earth manganite series as arising from a net negative out-of-plane interaction energy. The obtained exchange parameters are used to estimate the Néel temperature by means of Monte Carlo simulations. The resulting data capture well the monotonic decrease of the ordering temperature down the series from R =La to Gd, in agreement with experiments. This trend correlates well with the modulation of structural properties, in

  1. Evaluation of heat and particle controllability on the JT-60SA divertor

    NASA Astrophysics Data System (ADS)

    Kawashima, H.; Hoshino, K.; Shimizu, K.; Takizuka, T.; Ide, S.; Sakurai, S.; Asakura, N.

    2011-08-01

    The JT-60SA divertor design has been established on the basis of engineering requirements and physics analysis. Heat and particle fluxes under the full input power of 41 MW can give severe heat loads on the divertor targets, while the allowable heat load is limited below 15 MW/m2. Dependence of the heat flux mitigation on a D2 gas-puff is evaluated by SONIC simulations for high density (ne_ave ˜ 1 × 1020 m-3) high current plasmas. It is found that the peak heat load 10 MW/m2 with dense (ned > 4 × 1020 m-3) and cold (Ted, Tid ⩽ 1 eV) divertor plasmas are obtained at a moderate gas-puff of Γpuff = 15 × 1021 s-1. Divertor plasmas are controlled from attached to detached condition using the divertor pump with pumping-speed below 100 m3/s. In full non-inductive current drive plasmas with low density (ne_ave ˜ 5 × 1019 m-3), the reduction of divertor heat load is achieved with the Ar injection.

  2. Shell-model method for Gamow-Teller transitions in heavy deformed odd-mass nuclei

    NASA Astrophysics Data System (ADS)

    Wang, Long-Jun; Sun, Yang; Ghorui, Surja K.

    2018-04-01

    A shell-model method for calculating Gamow-Teller (GT) transition rates in heavy deformed odd-mass nuclei is presented. The method is developed within the framework of the projected shell model. To implement the computation requirement when many multi-quasiparticle configurations are included in the basis, a numerical advancement based on the Pfaffian formula is introduced. With this new many-body technique, it becomes feasible to perform state-by-state calculations for the GT nuclear matrix elements of β -decay and electron-capture processes, including those at high excitation energies in heavy nuclei which are usually deformed. The first results, β- decays of the well-deformed A =153 neutron-rich nuclei, are shown as the example. The known log(f t ) data corresponding to the B (GT- ) decay rates of the ground state of 153Nd to the low-lying states of 153Pm are well described. It is further shown that the B (GT) distributions can have a strong dependence on the detailed microscopic structure of relevant states of both the parent and daughter nuclei.

  3. Heptacopper(II) and dicopper(II)-adenine complexes: synthesis, structural characterization, and magnetic properties

    DOE PAGES

    Leite Ferreira, B. J. M.; Brandão, Paula; Dos Santos, A. M.; ...

    2015-07-13

    The syntheses, crystal structures, and magnetic properties of two new copper(II) complexes with molecular formulas [Cu 7(μ 2-OH 2) 6(μ 3-O) 6(adenine) 6(NO 3) 26H 2O (1) and [Cu 2(μ 2-H 2O) 2(adenine) 2(H 2O) 4](NO 3) 42H 2O (2) are reported. We composed the heptanuclear compound of a central octahedral CuO 6 core sharing edges with six adjacent copper octahedra. In 2, the copper octahedra shares one equatorial edge. In both compounds, these basic copper cluster units are further linked by water bridges and bridging adenine ligands through N3 and N9 donors. All copper(II) centers exhibit Jahn-Teller distorted octahedralmore » coordination characteristic of a d 9 center. Our study of the magnetic properties of the heptacopper complex revealed a dominant ferromagnetic intra-cluster interaction, while the dicopper complex exhibits antiferromagnetic intra-dimer interactions with weakly ferromagnetic inter-dimer interaction.« less

  4. Enhanced magnetic anisotropies of single transition-metal adatoms on a defective MoS2 monolayer.

    PubMed

    Cong, W T; Tang, Z; Zhao, X G; Chu, J H

    2015-03-23

    Single magnetic atoms absorbed on an atomically thin layer represent the ultimate limit of bit miniaturization for data storage. To approach the limit, a critical step is to find an appropriate material system with high chemical stability and large magnetic anisotropic energy. Here, on the basis of first-principles calculations and the spin-orbit coupling theory, it is elucidated that the transition-metal Mn and Fe atoms absorbed on disulfur vacancies of MoS2 monolayers are very promising candidates. It is analysed that these absorption systems are of not only high chemical stabilities but also much enhanced magnetic anisotropies and particularly the easy magnetization axis is changed from the in-plane one for Mn to the out-of-plane one for Fe by a symmetry-lowering Jahn-Teller distortion. The results point out a promising direction to achieve the ultimate goal of single adatomic magnets with utilizing the defective atomically thin layers.

  5. Dynamically fluctuating electric dipole moments in fullerene-based magnets.

    PubMed

    Kambe, Takashi; Oshima, Kokichi

    2014-09-19

    We report here the direct evidence of the existence of a permanent electric dipole moment in both crystal phases of a fullerene-based magnet--the ferromagnetic α-phase and the antiferromagnetic α'-phase of tetra-kis-(dimethylamino)-ethylene-C60 (TDAE-C60)--as determined by dielectric measurements. We propose that the permanent electric dipole originates from the pairing of a TDAE molecule with surrounding C60 molecules. The two polymorphs exhibit clear differences in their dielectric responses at room temperature and during the freezing process with dynamically fluctuating electric dipole moments, although no difference in their room-temperature structures has been previously observed. This result implies that two polymorphs have different local environment around the molecules. In particular, the ferromagnetism of the α-phase is founded on the homogeneous molecule displacement and orientational ordering. The formation of the different phases with respect to the different rotational states in the Jahn-Teller distorted C60s is also discussed.

  6. Evolution of the magnetic and structural properties of Fe 1 - x Co x V 2 O 4

    DOE PAGES

    Sinclair, R.; Ma, Jie; Cao, H. B.; ...

    2015-10-12

    The magnetic and structural properties of single-crystal Fe 1-xCo xV 2O 4 samples have been investigated by performing specific heat, susceptibility, neutron diffraction, and x-ray diffraction measurements. As the orbital-active Fe 2+ ions with larger ionic size are gradually substituted by the orbital-inactive Co 2+ ions with smaller ionic size, the system approaches the itinerant electron limit with decreasing V-V distance. Then, various factors such as the Jahn-Teller distortion and the spin-orbital coupling of the Fe 2+ ions on the A sites and the orbital ordering and electronic itinerancy of the V 3+ ions on the B sites compete withmore » each other to produce a complex magnetic and structural phase diagram. Finally, this phase diagram is compared to those of Fe 1-xMn xV 2O 4 and Mn 1-xCo xV 2O 4 to emphasize several distinct features.« less

  7. Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer

    NASA Astrophysics Data System (ADS)

    Huang, Chengxi; Du, Yongping; Wu, Haiping; Xiang, Hongjun; Deng, Kaiming; Kan, Erjun

    2018-04-01

    The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr3 monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr - Br6 units. As an example, we further show that (CrBr3)2Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices.

  8. Correlation between microstructure and electrical transport properties of La0.7(Ba1-xCax)0.3MnO3 (x = 0 and 0.03) synthesized by sol-gel

    NASA Astrophysics Data System (ADS)

    Kurniawan, Budhy; Winarsih, Suci; Imaduddin, Agung; Manaf, Azwar

    2018-03-01

    In this paper, we reported the correlation of structure, microstructure, and electrical transport properties of polycrystalline La0.7(Ba1-xCax)0.3MnO3 (x = 0 and 0.03). The materials were synthesized by sol-gel method. These materials have interesting electronic and magnetic properties which are heavily affected by the degree of crystallographic mismatch between the La and Mn sites. By tuning these sites, the double exchange (DE) and Coulomb interactions among Mn ions can be artificially controlled. La0.7Ba0.3MnO3 is one of the strong candidates for application because it has high magnetoresistance and magnetocaloric properties. Doped Ca to the La0.7Ba0.3MnO3 is aimed for reducing its transition temperature to near room temperature and increasing the magnetoresistance and magnetocaloric properties of this material. Jahn-Teller distortion can be linked to core-shell model with the result of percolation model.

  9. Pinning of topological solitons at extrinsic defects in a quasi one-dimensional charge density wave

    NASA Astrophysics Data System (ADS)

    Razzaq, Samad; Wippermann, Stefan; Tae Hwan Kim Collaboration; Han Woong Yeom Collaboration

    Quasi one-dimensional (1D) electronic systems are known to exhibit exotic physical phenomena, such as, e.g., Jahn Teller distortions, charge density wave (CDW) formation and non-Fermi liquid behavior. Solitonic excitations of the charge density wave ordered ground state and associated topological edge states in atomic wires are presently the focus of increasing attention. We carried out a combined ab initio and scanning tunneling microscopy (STM) study of solitonic and non-solitonic phase defects in the In/Si(111) atomic wire array. While free solitons move too fast to be imaged directly in STM, they can become trapped at extrinsic de- fects within the wire. We discuss the detailed atomistic structure of the responsible extrinsic defects and trapped solitons. Our study highlights the key role of coupled theory-experimental investigations in order to understand also the elusive fast moving solitons. S. W. gratefully acknowledges financial support from the German Research Foundation (DFG), Grant No. FOR1700.

  10. Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer.

    PubMed

    Huang, Chengxi; Du, Yongping; Wu, Haiping; Xiang, Hongjun; Deng, Kaiming; Kan, Erjun

    2018-04-06

    The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr_{3} monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr─Br_{6} units. As an example, we further show that (CrBr_{3})_{2}Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices.

  11. Effect of resistivity profile on current decay time of initial phase of current quench in neon-gas-puff inducing disruptions of JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kawakami, S.; Ohno, N.; Shibata, Y.

    2013-11-15

    According to an early work [Y. Shibata et al., Nucl. Fusion 50, 025015 (2010)] on the behavior of the plasma current decay in the JT-60U disruptive discharges caused by the radiative collapse with a massive neon-gas-puff, the increase of the internal inductance mainly determined the current decay time of plasma current during the initial phase of current quench. To investigate what determines the increase of the internal inductance, we focus attention on the relationship between the electron temperature (or the resistivity) profile and the time evolution of the current density profile and carry out numerical calculations. As a result, wemore » find the reason of the increase of the internal inductance: The current density profile at the start of the current quench is broader than an expected current density profile in the steady state, which is determined by the temperature (or resistivity) profile. The current density profile evolves into peaked one and the internal inductance is increasing.« less

  12. Dynamic transport study of the plasmas with transport improvement in LHD and JT-60U

    NASA Astrophysics Data System (ADS)

    Ida, K.; Sakamoto, Y.; Inagaki, S.; Takenaga, H.; Isayama, A.; Matsunaga, G.; Sakamoto, R.; Tanaka, K.; Ide, S.; Fujita, T.; Funaba, H.; Kubo, S.; Yoshinuma, M.; Shimozuma, T.; Takeiri, Y.; Ikeda, K.; Michael, C.; Tokuzawa, T.; LHD experimental Group; JT-60 Team

    2009-01-01

    Transport analysis during the transient phase of heating (a dynamic transport study) applied to the plasma with internal transport barriers (ITBs) in the Large Helical Device (LHD) heliotron and the JT-60U tokamak is described. In the dynamic transport study the time of transition from the L-mode plasma to the ITB plasma is clearly determined by the onset of flattening of the temperature profile in the core region and a spontaneous phase transition from a zero curvature ITB (hyperbolic tangent shaped ITB) or a positive curvature ITB (concaved shaped ITB) to a negative curvature ITB (convex shaped ITB) and its back-transition are observed. The flattening of the core region of the ITB transition and the back-transition between a zero curvature ITB and a convex ITB suggest the strong interaction of turbulent transport in space.

  13. Synthesis, crystal structure and magnetic properties of a new B-site ordered double perovskite Sr{sub 2}CuIrO{sub 6}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vasala, Sami; Yamauchi, Hisao; Karppinen, Maarit, E-mail: maarit.karppinen@aalto.fi

    2014-12-15

    Here we synthesize and characterize a new double-perovskite oxide Sr{sub 2}CuIrO{sub 6}. The synthesis requires the use of high oxygen pressure to stabilize the VI oxidation state of iridium. The compound has a tetragonally-distorted crystal structure due to the Jahn–Teller active Cu{sup II} ion, and a high degree of B-site cation order. Magnetic transition is apparent at 15 K, but the zero-field-cooled and field-cooled susceptibilities diverge below this temperature. The high degree of cation order would exclude the possibility of a typical spin-glass, indicating that the divergence is probably due to a frustration of the magnetic interactions between Cu andmore » Ir, with a high frustration factor of f≈25. - Graphical abstract: A new member of the A{sub 2}B′B″O{sub 6} double-perovskite family with JT-active Cu{sup II} at the B′ site and Ir{sup VI} at the B″ site is synthesized through high pressure synthesis and characterized for the structural and magnetic properties. - Highlights: • New member of the A{sub 2}CuB″O{sub 6} double-perovskite family is synthesized with B″=Ir. • Stabilization of Ir{sup VI} requires the use of high oxygen pressure synthesis. • Crystal structure is tetragonally distorted due to JT-active Cu{sup II}. • Divergence of ZFC and FC curves is seen below the T{sub N} of 15 K. • This is presumably due to a frustration effect.« less

  14. Anisotropic electron temperature measurements without knowing the spectral transmissivity for a JT-60SA Thomson scattering diagnostic

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tojo, H.; Hatae, T.; Yatsuka, E.

    2012-10-15

    This paper focuses on a method for measuring the electron temperature (T{sub e}) without knowing the transmissivity using Thomson scattering diagnostic with a double-pass scattering system. Application of this method for measuring the anisotropic T{sub e}, i.e., the T{sub e} in the directions parallel (T{sub e Double-Vertical-Line Double-Vertical-Line }) and perpendicular (T{sub e Up-Tack }) to the magnetic field, is proposed. Simulations based on the designed parameters for a JT-60SA indicate the feasibility of the measurements except in certain T{sub e} ranges, e.g., T{sub e Double-Vertical-Line Double-Vertical-Line }{approx} 3.5T{sub e Up-Tack} at 120 Degree-Sign of the scattering angle.

  15. An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study.

    PubMed

    Romain, Sophie; Duboc, Carole; Neese, Frank; Rivière, Eric; Hanton, Lyall R; Blackman, Allan G; Philouze, Christian; Leprêtre, Jean-Claude; Deronzier, Alain; Collomb, Marie-Noëlle

    2009-01-01

    The mononuclear manganese bis-terpyridine complex [Mn(tolyl-terpy)(2)](X)(3) (1(X)(3); X=BF(4), ClO(4), PF(6); tolyl-terpy=4'-(4-methylphenyl)-2,2':6',2"-terpyridine), containing Mn in the unusual +III oxidation state, has been isolated and characterised. The 1(3+) ion is a rare example of a mononuclear Mn(III) complex stabilised solely by neutral N ligands. Complex 1(3+) is obtained by electrochemical oxidation of the corresponding Mn(II) compound 1(2+) in anhydrous acetonitrile. Under these conditions the cyclic voltammogram of 1(2+) exhibits not only the well-known Mn(II)/Mn(III) oxidation at E(1/2)=+0.91 V versus Ag/Ag(+) (+1.21 V vs. SCE) but also a second metal-based oxidation process corresponding to Mn(III)/Mn(IV) at E(1/2)=+1.63 V (+1.93 V vs. SCE). Single crystals of 1(PF(6))(3)2 CH(3)CN were obtained by an electrocrystallisation procedure. X-ray analysis unambiguously revealed its tetragonally compressed octahedral geometry and high-spin character. The electronic properties of 1(3+) were investigated in detail by magnetic measurements and theoretical calculations, from which a D value of +4.82 cm(-1) was precisely determined. Density functional and complete active space self consistent field ab initio calculations both correctly predict a positive sign of D, in agreement with the compressed tetragonal distortion observed in the X-ray structure of 1(PF(6))(3)2 CH(3)CN. The different contributions to D were calculated, and the results show that 1) the spin-orbit coupling part (+2.593 cm(-1)) is predominant compared to the spin-spin interaction (+1.075 cm(-1)) and 2) the excited triplet states make the dominant contribution to the total D value.

  16. Hour-Glass Neural Network Based Daily Money Flow Estimation for Automatic Teller Machines

    NASA Astrophysics Data System (ADS)

    Karungaru, Stephen; Akashi, Takuya; Nakano, Miyoko; Fukumi, Minoru

    Monetary transactions using Automated Teller Machines (ATMs) have become a normal part of our daily lives. At ATMs, one can withdraw, send or debit money and even update passbooks among many other possible functions. ATMs are turning the banking sector into a ubiquitous service. However, while the advantages for the ATM users (financial institution customers) are many, the financial institution side faces an uphill task in management and maintaining the cash flow in the ATMs. On one hand, too much money in a rarely used ATM is wasteful, while on the other, insufficient amounts would adversely affect the customers and may result in a lost business opportunity for the financial institution. Therefore, in this paper, we propose a daily cash flow estimation system using neural networks that enables better daily forecasting of the money required at the ATMs. The neural network used in this work is a five layered hour glass shaped structure that achieves fast learning, even for the time series data for which seasonality and trend feature extraction is difficult. Feature extraction is carried out using the Akamatsu Integral and Differential transforms. This work achieves an average estimation accuracy of 92.6%.

  17. Isoscalar neutron-proton pairing and SU(4)-symmetry breaking in Gamow-Teller transitions

    NASA Astrophysics Data System (ADS)

    Kaneko, K.; Sun, Y.; Mizusaki, T.

    2018-05-01

    The isoscalar neutron-proton pairing is thought to be important for nuclei with equal number of protons and neutrons but its manifestation in structure properties remains to be understood. We investigate the Gamow-Teller (GT) transitions for the f7 /2-shell nuclei in large-scale shell-model calculations with the realistic Hamiltonian. We show that the isoscalar T =0 ,Jπ=1+ neutron-proton pairing interaction plays a decisive role for the concentration of GT strengths at the first-excited 11+ state in 42Sc, and that the suppression of these strengths in 46V, 50Mn, and 54Co is mainly caused by the spin-orbit force supplemented by the quadrupole-quadrupole interaction. Based on the good reproduction of the charge-exchange reaction data, we further analyze the interplay between the isoscalar and isovector pairing correlations. We conclude that even for the most promising A =42 nuclei where the SU(4) isoscalar-isovector-pairing symmetry is less broken, the probability of forming an isoscalar neutron-proton pairing condensation is less than 60% as compared to the expectation at the SU(4)-symmetry limit.

  18. Nonequilibrium critical dynamics of the two-dimensional Ashkin-Teller model at the Baxter line

    NASA Astrophysics Data System (ADS)

    Fernandes, H. A.; da Silva, R.; Caparica, A. A.; de Felício, J. R. Drugowich

    2017-04-01

    We investigate the short-time universal behavior of the two-dimensional Ashkin-Teller model at the Baxter line by performing time-dependent Monte Carlo simulations. First, as preparatory results, we obtain the critical parameters by searching the optimal power-law decay of the magnetization. Thus, the dynamic critical exponents θm and θp, related to the magnetic and electric order parameters, as well as the persistence exponent θg, are estimated using heat-bath Monte Carlo simulations. In addition, we estimate the dynamic exponent z and the static critical exponents β and ν for both order parameters. We propose a refined method to estimate the static exponents that considers two different averages: one that combines an internal average using several seeds with another, which is taken over temporal variations in the power laws. Moreover, we also performed the bootstrapping method for a complementary analysis. Our results show that the ratio β /ν exhibits universal behavior along the critical line corroborating the conjecture for both magnetization and polarization.

  19. Local probe studies on lattice distortions and electronic correlations in manganites

    NASA Astrophysics Data System (ADS)

    Lopes, Armandina Maria Lima

    Nesta tese apresenta-se um estudo experimental das distorcoes locais e correlacoes electronicas em oxidos magneticos com magnetoresistencia colossal. A tecnica de sonda local - Correlacao Angular Perturbada - e utilizada em amostras caracterizadas quanto as suas propriedades macroscopicas nomeadamente propriedades estruturais, magneticas e electricas, tendo em vista a obtencao de informacao microscopica relevante via gradiente de campo electrico e campo magnetico hiperfino, focando em particular os seguintes aspectos: -Distorcoes de rede e agregados de polaroes no sistema LaMnO3+Delta. E apresentado um estudo dos gradientes de campo electrica e campo magnetico hiperfino em amostras representativas do sistema LaMnO3+Delta, correlacionando estas propriedades locais com a caracterizacao das propriedades macroscopicas, efectuada nas mesmas amostras. Desta forma, foi possivel estudar a natureza microscopica das distorcoes polaronicas. Foi dada especial atencao ao composto com composicao LaMnO3.12 uma vez que este e um sistema padrao de uma manganite ferromagnetica-isoladora que apresenta uma transicao estrutural romboedrica (R)-ortorrombica (O) perto da temperatura ambiente. O estudo revelou que agregados de distorcoes locais sobrevivem ate 776 K, na fase de estrutura media mais simetrica (romboedrica), onde, por simetria, os octaedros MnO6 deveriam ser regulares. Estas distorcoes sao semelhantes as observadas no sistema LaMnO3 onde os octaedros MnO6 apresentam uma distorcao Jahn-Teller colectiva. Com a diminuicao da temperatura observa-se um aumento continuo destes agregados. Abaixo de uma temperatura critica estas distorcoes relaxam acomodando-se numa estrutura com reduzidas distorcoes Jahn-teller. Verificou-se tambem que a transicao estrutural (macroscopica) pode ser entendida como uma transicao de percolacao dos ambientes microscopicos. -Coexistencia das ordens electrica e magnetica no sistema Pr1-xCaxMnO3. E apresentado o primeiro estudo de gradiente de campo

  20. Investigation of performance deterioration of the CF6/JT9D, high-bypass ratio turbofan engines

    NASA Technical Reports Server (NTRS)

    Ziemianski, J. A.; Mehalic, C. M.

    1980-01-01

    The aircraft energy efficiency program within NASA is developing technology required to improve the fuel efficiency of commercial subsonic transport aricraft. One segment of this program includes engine diagnostics which is directed toward determining the sources and causes of performance deterioration in the Pratt and Whitney Aircraft JT9D and General Electric CF6 high-bypass ratio turbofan engines and developing technology for minimizing the performance losses. Results of engine performance deterioration investigations based on historical data, special engine tests, and specific tests to define the influence of flight loads and component clearances on performance are presented. The results of analysis of several damage mechanisms that contribute to performance deterioration such as blade tip rubs, airfoil surface roughness and erosion, and thermal distortion are also included. The significance of these damage mechanisms on component and overall engine performance is discussed.

  1. Microbial Community Patterns Associated with Automated Teller Machine Keypads in New York City.

    PubMed

    Bik, Holly M; Maritz, Julia M; Luong, Albert; Shin, Hakdong; Dominguez-Bello, Maria Gloria; Carlton, Jane M

    2016-01-01

    In densely populated urban environments, the distribution of microbes and the drivers of microbial community assemblages are not well understood. In sprawling metropolitan habitats, the "urban microbiome" may represent a mix of human-associated and environmental taxa. Here we carried out a baseline study of automated teller machine (ATM) keypads in New York City (NYC). Our goal was to describe the biodiversity and biogeography of both prokaryotic and eukaryotic microbes in an urban setting while assessing the potential source of microbial assemblages on ATM keypads. Microbial swab samples were collected from three boroughs (Manhattan, Queens, and Brooklyn) during June and July 2014, followed by generation of Illumina MiSeq datasets for bacterial (16S rRNA) and eukaryotic (18S rRNA) marker genes. Downstream analysis was carried out in the QIIME pipeline, in conjunction with neighborhood metadata (ethnicity, population, age groups) from the NYC Open Data portal. Neither the 16S nor 18S rRNA datasets showed any clustering patterns related to geography or neighborhood demographics. Bacterial assemblages on ATM keypads were dominated by taxonomic groups known to be associated with human skin communities ( Actinobacteria , Bacteroides , Firmicutes , and Proteobacteria ), although SourceTracker analysis was unable to identify the source habitat for the majority of taxa. Eukaryotic assemblages were dominated by fungal taxa as well as by a low-diversity protist community containing both free-living and potentially pathogenic taxa ( Toxoplasma , Trichomonas ). Our results suggest that ATM keypads amalgamate microbial assemblages from different sources, including the human microbiome, eukaryotic food species, and potentially novel extremophilic taxa adapted to air or surfaces in the built environment. DNA obtained from ATM keypads may thus provide a record of both human behavior and environmental sources of microbes. IMPORTANCE Automated teller machine (ATM) keypads represent

  2. Microbial Community Patterns Associated with Automated Teller Machine Keypads in New York City

    PubMed Central

    Maritz, Julia M.; Luong, Albert

    2016-01-01

    ABSTRACT In densely populated urban environments, the distribution of microbes and the drivers of microbial community assemblages are not well understood. In sprawling metropolitan habitats, the “urban microbiome” may represent a mix of human-associated and environmental taxa. Here we carried out a baseline study of automated teller machine (ATM) keypads in New York City (NYC). Our goal was to describe the biodiversity and biogeography of both prokaryotic and eukaryotic microbes in an urban setting while assessing the potential source of microbial assemblages on ATM keypads. Microbial swab samples were collected from three boroughs (Manhattan, Queens, and Brooklyn) during June and July 2014, followed by generation of Illumina MiSeq datasets for bacterial (16S rRNA) and eukaryotic (18S rRNA) marker genes. Downstream analysis was carried out in the QIIME pipeline, in conjunction with neighborhood metadata (ethnicity, population, age groups) from the NYC Open Data portal. Neither the 16S nor 18S rRNA datasets showed any clustering patterns related to geography or neighborhood demographics. Bacterial assemblages on ATM keypads were dominated by taxonomic groups known to be associated with human skin communities (Actinobacteria, Bacteroides, Firmicutes, and Proteobacteria), although SourceTracker analysis was unable to identify the source habitat for the majority of taxa. Eukaryotic assemblages were dominated by fungal taxa as well as by a low-diversity protist community containing both free-living and potentially pathogenic taxa (Toxoplasma, Trichomonas). Our results suggest that ATM keypads amalgamate microbial assemblages from different sources, including the human microbiome, eukaryotic food species, and potentially novel extremophilic taxa adapted to air or surfaces in the built environment. DNA obtained from ATM keypads may thus provide a record of both human behavior and environmental sources of microbes. IMPORTANCE Automated teller machine (ATM) keypads

  3. Active Control of Inlet Noise on the JT15D Turbofan Engine

    NASA Technical Reports Server (NTRS)

    Smith, Jerome P.; Hutcheson, Florence V.; Burdisso, Ricardo A.; Fuller, Chris R.

    1999-01-01

    This report presents the key results obtained by the Vibration and Acoustics Laboratories at Virginia Tech over the year from November 1997 to December 1998 on the Active Noise Control of Turbofan Engines research project funded by NASA Langley Research Center. The concept of implementing active noise control techniques with fuselage-mounted error sensors is investigated both analytically and experimentally. The analytical part of the project involves the continued development of an advanced modeling technique to provide prediction and design guidelines for application of active noise control techniques to large, realistic high bypass engines of the type on which active control methods are expected to be applied. Results from the advanced analytical model are presented that show the effectiveness of the control strategies, and the analytical results presented for fuselage error sensors show good agreement with the experimentally observed results and provide additional insight into the control phenomena. Additional analytical results are presented for active noise control used in conjunction with a wavenumber sensing technique. The experimental work is carried out on a running JT15D turbofan jet engine in a test stand at Virginia Tech. The control strategy used in these tests was the feedforward Filtered-X LMS algorithm. The control inputs were supplied by single and multiple circumferential arrays of acoustic sources equipped with neodymium iron cobalt magnets mounted upstream of the fan. The reference signal was obtained from an inlet mounted eddy current probe. The error signals were obtained from a number of pressure transducers flush-mounted in a simulated fuselage section mounted in the engine test cell. The active control methods are investigated when implemented with the control sources embedded within the acoustically absorptive material on a passively-lined inlet. The experimental results show that the combination of active control techniques with fuselage

  4. Detailed in situ laser calibration of the infrared imaging video bolometer for the JT-60U tokamak

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Parchamy, H.; Peterson, B. J.; Konoshima, S.

    2006-10-15

    The infrared imaging video bolometer (IRVB) in JT-60U includes a single graphite-coated gold foil with an effective area of 9x7 cm{sup 2} and a thickness of 2.5 {mu}m. The thermal images of the foil resulting from the plasma radiation are provided by an IR camera. The calibration technique of the IRVB gives confidence in the absolute levels of the measured values of the plasma radiation. The in situ calibration is carried out in order to obtain local foil properties such as the thermal diffusivity {kappa} and the product of the thermal conductivity k and the thickness t{sub f} of themore » foil. These quantities are necessary for solving the two-dimensional heat diffusion equation of the foil which is used in the experiments. These parameters are determined by comparing the measured temperature profiles (for kt{sub f}) and their decays (for {kappa}) with the corresponding results of a finite element model using the measured HeNe laser power profile as a known radiation power source. The infrared camera (Indigo/Omega) is calibrated by fitting the temperature rise of a heated plate to the resulting camera data using the Stefan-Boltzmann law.« less

  5. β -decay scheme of 140Te to I 140 : Suppression of Gamow-Teller transitions between the neutron h9 /2 and proton h11 /2 partner orbitals

    NASA Astrophysics Data System (ADS)

    Moon, B.; Moon, C.-B.; Odahara, A.; Lozeva, R.; Söderström, P.-A.; Browne, F.; Yuan, C.; Yagi, A.; Hong, B.; Jung, H. S.; Lee, P.; Lee, C. S.; Nishimura, S.; Doornenbal, P.; Lorusso, G.; Sumikama, T.; Watanabe, H.; Kojouharov, I.; Isobe, T.; Baba, H.; Sakurai, H.; Daido, R.; Fang, Y.; Nishibata, H.; Patel, Z.; Rice, S.; Sinclair, L.; Wu, J.; Xu, Z. Y.; Yokoyama, R.; Kubo, T.; Inabe, N.; Suzuki, H.; Fukuda, N.; Kameda, D.; Takeda, H.; Ahn, D. S.; Shimizu, Y.; Murai, D.; Bello Garrote, F. L.; Daugas, J. M.; Didierjean, F.; Ideguchi, E.; Ishigaki, T.; Morimoto, S.; Niikura, M.; Nishizuka, I.; Komatsubara, T.; Kwon, Y. K.; Tshoo, K.

    2017-07-01

    We report for the first time the β -decay scheme of 140Te (Z =52 ) to 140I (Z =53 ), with a specific focus on the Gamow-Teller strength along N =87 isotones. These results were obtained in an experiment performed at the Radioactive Ion Beam Factory (RIBF), RIKEN, where the parent nuclide, 140Te, was produced through the in-flight fission of a 238U beam at 345 MeV per nucleon impinging on a 9Be target. Based on data from the high-efficiency γ -ray spectrometer, EUROBALL-RIKEN Cluster Array (EURICA), we constructed a decay scheme of 140I. The half-life of 140Te has been determined to be 350(5) ms. A level at 926 keV has been assigned as a (1+) state based on the logf t value of 4.89(6). This (1+) state, commonly observed in odd-odd nuclei, can be interpreted in terms of the π h11 /2ν h9 /2 configuration formed by the Gamow-Teller transition between a neutron in the h9 /2 orbital and a proton in the h11 /2 orbital. We observe a sharp contrast to this type of β -decay branching to the lower-lying 1+ states between 140I and 136I, where we see a large reduction as the number of neutrons increases. This is in contrast to the prediction by large-scale shell model calculations. To investigate this type of the suppression, results of the Nilsson model calculations will be discussed. Along the isotones with N =87 , we discuss a characteristic feature of the Gamow-Teller distributions at 1+ states with respect to the isospin difference.

  6. An improved method for predicting the effects of flight on jet mixing noise

    NASA Technical Reports Server (NTRS)

    Stone, J. R.

    1979-01-01

    A method for predicting the effects of flight on jet mixing noise has been developed on the basis of the jet noise theory of Ffowcs-Williams (1963) and data derived from model-jet/free-jet simulated flight tests. Predicted and experimental values are compared for the J85 turbojet engine on the Bertin Aerotrain, the low-bypass refanned JT8D engine on a DC-9, and the high-bypass JT9D engine on a DC-10. Over the jet velocity range from 280 to 680 m/sec, the predictions show a standard deviation of 1.5 dB.

  7. Possible origin of photoconductivity in La0.7Ca0.3MnO3

    NASA Astrophysics Data System (ADS)

    Sagdeo, P. R.; Choudhary, R. J.; Phase, D. M.

    2010-01-01

    The effect of photon energy on the density of states near Fermi level of pulsed laser deposited La0.7Ca0.3MnO3 thin film has been studied to investigate the possible origin of change in the conductivity of these manganites upon photon exposure. For this purpose the photoelectron spectroscopy measurements were carried out using CSR beamline (BL-2) on Indus-1 synchrotron radiation source. The valance band spectra were measured at room temperature with photon energy ranging from 40 to 60 eV. We could see huge change in the density of states near Fermi level and this change is observed to be highest at 56 eV which is due to the resonance between Mn 3p to Mn 3d level. Our results suggest that the probability of electron transfer from deep Mn 3p level to Mn 3d-eg level is higher than that of Mn 3d-t2g level. It appears that this transfer of electron from deep Mn level to Mn 3d-eg level not only modifies the density of state near Fermi level but also changes the mobility of electrons by modifying the electron lattice coupling due to presence of Mn+3 Jahn-Teller ion.

  8. Tunneling Splittings in Vibronic Structure of CH_3F^+ ( X^2E): Studied by High Resolution Photoelectron Spectra and AB Initio Theoretical Method

    NASA Astrophysics Data System (ADS)

    Mo, Yuxiang; Gao, Shuming; Dai, Zuyang; Li, Hua

    2013-06-01

    We report a combined experimental and theoretical study on the vibronic structure of CH_3F^+. The results show that the tunneling splittings of vibrational energy levels occur in CH_3F^+ due to the Jahn-Teller effect. Experimentally, we have measured a high resolution ZEKE spectrum of CH_3F up to 3500 cm^-^1 above the ground state. Theoretically, we performed an ab initio calculation based on the diabatic model. The adiabatic potential energy surfaces (APES) of CH_3F^+ have been calculated at the MRCI/CAS/avq(t)z level and expressed by Taylor expansions with normal coordinates as variables. The energy gradients for the lower and upper APES, the derivative couplings between them and also the energies of the APES have been used to determine the coefficients in the Taylor expansion. The spin-vibronic energy levels have been calculated by accounting all six vibrational modes and their couplings. The experimental ZEKE spectra were assigned based on the theoretical calculations. W. Domcke, D. R. Yarkony, and H. Köpple (Eds.), Conical Intersections: Eletronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004). M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).

  9. Electronic Structure of Ethynyl Substituted Cyclobutadienes

    NASA Astrophysics Data System (ADS)

    Emmert, Frank Lee Emmert, III; Thompson, Stephanie J.; Slipchenko, Lyudmila V.

    2011-06-01

    We investigated the effects of ethynyl substitution on the electronic structure of cyclobutadiene. These species are involved in Bergman Cyclization reactionsand are possible intermediates in the formation of fullerenes and graphite sheets. Prediction of the electronic energy of cyclobutadiene is challenging for single-reference ab initio methods such as HF, MP2 or DFT because of Jahn-Teller distortions and the diradical character of the singlet state. We determined the vertical and adiabatic singlet-triplet energy splittings, the natural charges and spin densities in substituted cyclobutadienes, using the equations of motion spin flip coupled cluster with single and double excitations (EOM-SF-CCSD) method that accurately describes diradical states. The adiabatic singlet-triplet gaps decrease upon substituent addition, but the singlet state is always lower in energy. However, we found that the results are affected by spin-contamination of the reference state and deteriorate when an unrestricted HF reference is employed. O. L. Chapman, C. L. McIntosh, J. Pacansky, "Cyclobutadiene" J. Am. Chem. Soc. 1973, 95, (2), 614-617. N. S. Goroff, "Mechanism of Fullerene Formation." Acc. Chem. Res. 1996, 29, (2), 77-83. L.V. Slipchenko and A.I. Krylov, "Singlet-triplet gaps in diradicals by the Spin-Flip approach: A benchmark study", J. Chem. Phys. 2002, 117, 4694-4708.

  10. Perils of Neglecting Lattice Relaxation in the Pressure Dependence of Deep Luminescence Bands in Wide Gap Semiconductors

    NASA Astrophysics Data System (ADS)

    Iota, V.; Weinstein, B. A.

    1998-03-01

    Deep defect states are often assumed to be insensitive to pressure because of their localized atomic-like character. In apparent conflict with this, experiments on widegap II-VI materials find that the pressure shifts of many 'midgap' photoluminescence (PL) bands associated with large-lattice-relaxation defects are more rapid than the shift of the bandgap(B. Weinstein, T. Ritter, et. al., Phys. Stat. Sol. (b) 198), 167 (1996). To study this, we measured the effects of pressure on the PL and PL-excitation (PLE) bands arising from the Zn-vacancy (V_Zn) and the P_Se deep acceptor centers in ZnSe. Using the observed pressure variation of the Stokes shifts and the established 1 atm. configuration coordinate (CC) models( D.Y. Jeon, H.P Gislason, G.D. Watkins, Phys. Rev. B 48), 7872 (1993), we were able to infer quantitative CC-diagrams at any pressure. Our results show that the pressure dependence of the lattice relaxation contributes a substantial fraction (several meV/kbar) to the overall shift of the PL-bands, and, hence, must be included. For the case of the V_Zn, simple calculations of the Jahn-Teller splitting using dangling-bond orbitals support this conclusion. figures

  11. The influence of temperature on a nutty-cake structural material: LiMn1-xFexPO4 composite with LiFePO4 core and carbon outer layer for lithium-ion battery

    NASA Astrophysics Data System (ADS)

    Huo, Zhen-Qing; Cui, Yu-Ting; Wang, Dan; Dong, Yue; Chen, Li

    2014-01-01

    The extremely low electronic conductivity, slow ion diffusion kinetics, and the Jahn-Teller effect of LiMnPO4 limit its electrochemical performance. In this work, a nutty-cake structural C-LiMn1-xFexPO4-LiFePO4 cathode material is synthesized by hydrothermal method and further calcined at different temperatures. The influence of calcination temperature on the electrochemical behavior is investigated by X-ray diffractometer, scanning electron microscope, field-emission high-resolution transmission electron microscope, energy-dispersive X-ray spectroscopy, electrochemical impedance spectroscopy and charge-discharge tests. And the performance of C-LiMn1-xFexPO4-LiFePO4 materials has a relationship with its crystal structure. The well-crystallized Sample-600 calcined at 600 °C shows the smallest charge transfer resistance, the largest lithium ion diffusion coefficient (DLi) and the best cycling stability. The discharge capacity of Sample-600 holds around 112 mAh g-1 after the 3rd cycle at 0.1 C rate. The performances improvement of C-LiMn1-xFexPO4-LiFePO4 material can be mainly attributed to the iron diffusion from the LiFePO4 core to the outer LiMnPO4 layer under appropriate calcination temperature.

  12. Theoretical Studies of the Spin Hamiltonian Parameters and Local Distortions for Cu2+ in Alkaline Earth Lead Zinc Phosphate Glasses

    NASA Astrophysics Data System (ADS)

    Wang, Bo-Kun; Wu, Shao-Yi; Yuan, Zi-Yi; Liu, Zi-Xuan; Jiang, Shi-Xin; Liu, Zheng; Yao, Zi-Jian; Teng, Bao-Hua; Wu, Ming-He

    2016-08-01

    The spin Hamiltonian parameters and local structures are theoretically studied for Cu2+-doped alkaline earth lead zinc phosphate (RPPZ, R=Mg, Ca, Sr, and Ba) glasses based on the high-order perturbation calculations for a tetragonally elongated octahedral 3d9 cluster. The relative elongation ratios are found to be ρ≈3.2%, 4.4%, 4.6%, and 3.3% for R=Mg, Ca, Sr, and Ba, respectively, because of the Jahn-Teller effect. The whole decreasing crystal-field strength Dq and orbital reduction factor k from Mg to Sr are ascribed to the weakening electrostatic coulombic interactions and the increasing probability of productivity of nonbridge oxygen (and hence increasing Cu2+-O2- electron cloud admixtures) under PbO addition, respectively, with increasing alkali earth ionic radius. The anomalies (the largest Dq and the next highest k among the systems) for R=Ba are attributed to the cross linkage of this large cation in the network. The overall increasing order (Mg≤Ba

  13. A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope

    PubMed Central

    Lee, Byeongchan; Lee, Geun Woo

    2016-01-01

    Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In contrast, the late transition metal liquid Ni does not show the L-L transition with pressure. This result suggests that the possibility of the L-L transition decreases from early to late transition metals as electronic structures of late transition metals barely have a Jahn-Teller effect and bond directionality. Our results generalize that a phase transition in disordered materials is found with any valence band regardless of the sign of the melting slope, but related to the symmetry of electronic structures of constituent elements. PMID:27762334

  14. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bazante, Alexandre P., E-mail: abazante@chem.ufl.edu; Bartlett, Rodney J.; Davidson, E. R.

    The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets. Unlike the usual assumption, we find that, at the level of theory investigated, the minimum energy geometry is non-planar with tetrahedral distortion at two opposite carbon atoms. The anion is well known for its instability to auto-ionization which poses computational challenges to determine its properties. Despite the importance of the benzene radical anion, the considerable attention it has received in the literature so far has failed to address the details of its structure and shape-resonance character at a high level of theory. Here, we examinemore » the dynamic Jahn-Teller effect and its impact on the anion potential energy surface. We find that a minimum energy geometry of C{sub 2} symmetry is located below one D{sub 2h} stationary point on a C{sub 2h} pseudo-rotation surface. The applicability of standard wave function methods to an unbound anion is assessed with the stabilization method. The isotropic hyperfine splitting constants (A{sub iso}) are computed and compared to data obtained from experimental electron spin resonance experiments. Satisfactory agreement with experiment is obtained with coupled-cluster theory and large basis sets such as cc-pCVQZ.« less

  15. Structure-related frustrated magnetism of nanosized polyoxometalates: aesthetics and properties in harmony.

    PubMed

    Kögerler, Paul; Tsukerblat, Boris; Müller, Achim

    2010-01-07

    The structural versatility characterizing polyoxometalate chemistry, in combination with the option to deliberately use well-defined building blocks, serves as the foundation for the generation of a large family of magnetic clusters, frequently comprising highly symmetric spin arrays. If the spin centers are coupled by antiferromagnetic exchange, some of these systems exhibit spin frustration, which can result in novel magnetic properties of purely molecular origins. We discuss here the magnetic properties of selected nanosized polyoxometalate clusters featuring spin triangles as their magnetic 'building blocks' or fragments. This includes unique porous Keplerate clusters of the type {(Mo)Mo(5)}(12)M(30) (M = Fe(III), Cr(III), V(IV)) with the spin centers defining a regular icosidodecahedron and the {V(15)As(6)}-type cluster sphere containing a single equilateral spin triangle; these species are widely discussed and studied in the literature for their role in materials science as molecular representations of Kagomé lattices and in relation to quantum computing, respectively. Exhibiting fascinating and unique structural features, these magnetic molecules allow the study of the implications of frustrated spin ordering. Furthermore, this perspective covers the impact of spin frustration on the degeneracy of the ground state and related problems, namely strong magnetic anisotropy and the interplay of antisymmetric exchange and structural Jahn-Teller effects.

  16. Search for multipolar instability in URu2Si2 studied by ultrasonic measurements under pulsed magnetic field

    NASA Astrophysics Data System (ADS)

    Yanagisawa, T.; Mombetsu, S.; Hidaka, H.; Amitsuka, H.; Cong, P. T.; Yasin, S.; Zherlitsyn, S.; Wosnitza, J.; Huang, K.; Kanchanavatee, N.; Janoschek, M.; Maple, M. B.; Aoki, D.

    2018-04-01

    The elastic properties of URu2Si2 in the high magnetic field region above 40 T, over a wide temperature range from 1.5 to 120 K, were systematically investigated by means of high-frequency ultrasonic measurements. The investigation was performed at high magnetic fields to better investigate the innate bare 5 f -electron properties, since the unidentified electronic thermodynamic phase of unknown origin, the so-called "hidden order" (HO), and associated hybridization of conduction and f electrons (c -f hybridization) are suppressed at high magnetic fields. From the three different transverse modes we find contrasting results; both the Γ4(B2 g) and Γ5(Eg) symmetry modes C66 and C44 show elastic softening that is enhanced above 30 T, while the characteristic softening of the Γ3(B1 g) symmetry mode (C11-C12)/2 is suppressed in high magnetic fields. These results underscore the presence of a hybridization-driven Γ3(B1 g) lattice instability in URu2Si2 . However, the results from this work cannot be explained by using existing crystalline electric field schemes applied to the quadrupolar susceptibility in a local 5 f2 configuration. Instead, we present an analysis based on a band Jahn-Teller effect.

  17. Ab initio DFT+U study of He atom incorporation into UO(2) crystals.

    PubMed

    Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene

    2009-09-07

    We present and discuss results of the density functional theory (DFT) for perfect UO(2) crystals with He atoms in octahedral interstitial positions therein. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO(2) phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction from tetragonal down to orthorhombic structure and confirmed the presence of the Jahn-Teller effect in a perfect UO(2). We discuss also the problem of a conducting electronic state arising when He is placed into a tetragonal antiferromagnetic phase of UO(2) commonly used in defect modelling. Consequently, we found a specific monoclinic lattice distortion which allowed us to restore the semiconducting state and properly estimate He incorporation energies. Unlike the bulk properties, the He incorporation energy strongly depends on several factors, including the supercell size, the use of spin polarization, the exchange-correlation functionals and on-site correlation corrections. We compare our results for the He incorporation with the previous shell model and ab initio DFT calculations.

  18. Composition-dependent properties and phase stability of Fe-Pd ferromagnetic shape memory alloys: A first-principles study

    NASA Astrophysics Data System (ADS)

    Li, Chun-Mei; Hu, Yan-Fei

    2017-12-01

    The composition-dependent properties and their correlation with the phase stability of Fe75+xPd25-x (- 10.0 ≤x ≤10.0 ) alloys are systematically investigated by using first-principles exact muffin-tin orbitals (EMTO)-coherent potential approximation (CPA) calculations. It is shown that the martensitic transformation (MT) from L 12 to body-centered-tetragonal (bct) occurs in the ordered alloys with about -5.0 ≤x ≤10.0 . In both the L 12 and bct phases, the evaluated a and c/a agree well with the available experimental data; the average magnetic moment per atom increases whereas the local magnetic moments of Fe atoms, dependent on both their positions and the structure of the alloy, decrease with increasing x. The tetragonal shear elastic constant of the L 12 phase ( C ' ) decreases whereas that of the bct phase (Cs) increases with x. The tetragonality of the martensite ( |1 -c /a | ) increases whereas its energy relative to the austenite with a negative value decreases with Fe addition. All these effects account for the increase of MT temperature (TM) with x. The MT from L 12 to bct is finally confirmed originating from the splitting of Fe 3d Eg and T2 g bands upon tetragonal distortion due to the Jahn-Teller effect.

  19. Investigation of the charge-orbital ordering mechanism in single-layered Pr0.5Ca1.5MnO4

    NASA Astrophysics Data System (ADS)

    Rangkuti, C. N.; Majidi, M. A.

    2018-04-01

    Motivated by the experimental study of half-doped single-layered Pr0.5Ca1.5MnO4 showing charge, orbital, and spin orderings [1], we propose a model to theoretically study the system to explain such ordering phenomena. The ground state electron configuration reveals that the charges form a checkerboard pattern with alternating Mn3+/Mn4+ sites, while the orbitals are aligned in zigzag chains [1, 2]. We calculate the ground state energy of this system to find the most preferable configuration by comparing three types of configurations (charge-unordered, charge-ordered, and charge-orbital-ordered states). The calculations are based on a tight-binding model representing effective electron hoppings among Mn ions in MnO2-plane. We take into account the horizontally- and vertically-oriented orbital and spin degrees of freedom at Mn sites. We assume that the hopping integral values depend on the relative orientation between the corresponding orbitals of adjacent Mn ions. The interaction terms we incorporate into our effective Hamiltonian include inter-orbital, intra-orbital Hubbard repulsions, and Jahn-Teller distortion [2]. We absorb the exchange interaction between spins into local self-energy that we calculate within dynamical mean field algorithm [2]. Within our model we show a circumstance in which the charge-orbital ordered configuration has the lowest energy, consistent with the ground state ordering revealed by the experimental data.

  20. Cooling quasiparticles in A 3C 60 fullerides by excitonic mid-infrared absorption

    NASA Astrophysics Data System (ADS)

    Nava, Andrea; Giannetti, Claudio; Georges, Antoine; Tosatti, Erio; Fabrizio, Michele

    2018-02-01

    Long after its discovery, superconductivity in alkali fullerides A3C60 still challenges conventional wisdom. The freshest inroad in such ever-surprising physics is the behaviour under intense infrared excitation. Signatures attributable to a transient superconducting state extending up to temperatures ten times higher than the equilibrium Tc ~ 20 K have been discovered in K3C60 after ultra-short pulsed infrared irradiation--an effect which still appears as remarkable as mysterious. Motivated by the observation that the phenomenon is observed in a broad pumping frequency range that coincides with the mid-infrared electronic absorption peak still of unclear origin, rather than to transverse optical phonons as has been proposed, we advance here a radically new mechanism. First, we argue that this broad absorption peak represents a `super-exciton' involving the promotion of one electron from the t1u half-filled state to a higher-energy empty t1g state, dramatically lowered in energy by the large dipole-dipole interaction acting in conjunction with the Jahn-Teller effect within the enormously degenerate manifold of (t1u)2(t1g)1 states. Both long-lived and entropy-rich because they are triplets, the infrared-induced excitons act as a sort of cooling mechanism that permits transient superconductive signals to persist up to much higher temperatures.

  1. Fast computation of the Gauss hypergeometric function with all its parameters complex with application to the Pöschl Teller Ginocchio potential wave functions

    NASA Astrophysics Data System (ADS)

    Michel, N.; Stoitsov, M. V.

    2008-04-01

    The fast computation of the Gauss hypergeometric function F12 with all its parameters complex is a difficult task. Although the F12 function verifies numerous analytical properties involving power series expansions whose implementation is apparently immediate, their use is thwarted by instabilities induced by cancellations between very large terms. Furthermore, small areas of the complex plane, in the vicinity of z=e, are inaccessible using F12 power series linear transformations. In order to solve these problems, a generalization of R.C. Forrey's transformation theory has been developed. The latter has been successful in treating the F12 function with real parameters. As in real case transformation theory, the large canceling terms occurring in F12 analytical formulas are rigorously dealt with, but by way of a new method, directly applicable to the complex plane. Taylor series expansions are employed to enter complex areas outside the domain of validity of power series analytical formulas. The proposed algorithm, however, becomes unstable in general when |a|, |b|, |c| are moderate or large. As a physical application, the calculation of the wave functions of the analytical Pöschl-Teller-Ginocchio potential involving F12 evaluations is considered. Program summaryProgram title: hyp_2F1, PTG_wf Catalogue identifier: AEAE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 6839 No. of bytes in distributed program, including test data, etc.: 63 334 Distribution format: tar.gz Programming language: C++, Fortran 90 Computer: Intel i686 Operating system: Linux, Windows Word size: 64 bits Classification: 4.7 Nature of problem: The Gauss hypergeometric function F12, with all its parameters complex, is uniquely

  2. Measurement of type-I edge localized mode pulse propagation in scrape-off layer using optical system of motional Stark effect diagnostics in JT-60U

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Suzuki, T.; Oyama, N.; Asakura, N.

    2010-04-15

    Propagation of plasma ejected by type-I edge localized mode (ELM) has been measured in scrape-off layer (SOL) of the JT-60U tokamak, using optical system of motional Stark effect (MSE) diagnostics as beam emission spectroscopy (BES) diagnostics through a new technique developed. This MSE/BES system measures D{alpha} emission from heating neutral beam excited by collisions with the ejected plasma, as well as background light (e.g., bremsstrahlung). While spatio-temporal change in the beam emission gives information on propagation of the ejected plasma, the background light that is observed simultaneously in all spatial channels veils the information. In order to separate the beammore » emission and the background light, a two-wavelength detector is newly introduced into the MSE/BES system. The detector observes simultaneously at the same spatial point in two distinct wavelengths using two photomultiplier tubes through two interference filters. One of the filters is adjusted to the central wavelength of the beam emission for the MSE diagnostics, and the other is outside the beam emission spectrum. Eliminating the background light, temporal change in the net beam emission in the SOL has been evaluated. Comparing conditionally averaged beam emission with respect to 594 ELMs in a discharge at five spatial channels (0.02-0.3 m outside the main plasma near equatorial plane), radial velocity of the ELM pulse propagation in SOL is evaluated to be 0.8-1.8 km/s ({approx}1.4 km/s for least-mean-squared fitting).« less

  3. Conductor and joint test results of JT-60SA CS and EF coils using the NIFS test facility

    NASA Astrophysics Data System (ADS)

    Obana, Tetsuhiro; Takahata, Kazuya; Hamaguchi, Shinji; Kizu, Kaname; Murakami, Haruyuki; Chikaraishi, Hirotaka; Noguchi, Hiroki; Kobuchi, Takashi; Moriuchi, Sadatomo; Imagawa, Shinsaku; Mito, Toshiyuki; Tsuchiya, Katsuhiko; Natsume, Kyohei; Yoshida, Kiyoshi; Nomoto, Kazuhiro; Kim, Tae-hyun

    2016-01-01

    In 2007, JAEA and NIFS launched the test project to evaluate the performance of cable-in-conduit (CIC) conductors and conductor joints for the JT-60SA CS and EF coils. In this project, conductor tests for four types of coil conductor and joint tests for seven types of conductor joint have been conducted for the past eight years using the NIFS test facility. As a result, the test project indicated that the CIC conductors and conductor joints fulfill the design requirement for the CS and EF coils. In addition, the NIFS test facility is expected to be utilized as the test facility for the development of a conductor and conductor joint for the purpose of the DEMO nuclear fusion power plant, provided that the required magnetic field strength is within 9 T.

  4. Quasi-Particle Relaxation and Quantum Femtosecond Magnetism in Non-Equilibrium Phases of Insulating Manganites

    NASA Astrophysics Data System (ADS)

    Perakis, Ilias; Kapetanakis, Myron; Lingos, Panagiotis; Barmparis, George; Patz, A.; Li, T.; Wang, Jigang

    We study the role of spin quantum fluctuations driven by photoelectrons during 100fs photo-excitation of colossal magneto-resistive manganites in anti-ferromagnetic (AFM) charge-ordered insulating states with Jahn-Teller distortions. Our mean-field calculation of composite fermion excitations demonstrates that spin fluctuations reduce the energy gap by quasi-instantaneously deforming the AFM background, thus opening a conductive electronic pathway via FM correlation. We obtain two quasi-particle bands with distinct spin-charge dynamics and dependence on lattice distortions. To connect with fs-resolved spectroscopy experiments, we note the emergence of fs magnetization in the low-temperature magneto-optical signal, with threshold dependence on laser intensity characteristic of a photo-induced phase transition. Simultaneously, the differential reflectivity shows bi-exponential relaxation, with fs component, small at low intensity, exceeding ps component above threshold for fs AFM-to-FM switching. This suggests the emergence of a non-equilibrium metallic FM phase prior to establishment of a new lattice structure, linked with quantum magnetism via spin/charge/lattice couplings for weak magnetic fields.

  5. Structure and reactivity of a mononuclear gold(II) complex

    NASA Astrophysics Data System (ADS)

    Preiß, Sebastian; Förster, Christoph; Otto, Sven; Bauer, Matthias; Müller, Patrick; Hinderberger, Dariush; Hashemi Haeri, Haleh; Carella, Luca; Heinze, Katja

    2017-12-01

    Mononuclear gold(II) complexes are very rare labile species. Transient gold(II) species have been suggested in homogeneous catalysis and in medical applications, but their geometric and electronic structures have remained essentially unexplored: even fundamental data, such as the ionic radius of gold(II), are unknown. Now, an unprecedentedly stable neutral gold(II) complex of a porphyrin derivative has been isolated, and its structural and spectroscopic features determined. The gold atom adopts a 2+2 coordination mode in between those of gold(III) (four-coordinate square planar) and gold(I) (two-coordinate linear), owing to a second-order Jahn-Teller distortion enabled by the relativistically lowered 6s orbital of gold. The reactivity of this gold(II) complex towards dioxygen, nitrosobenzene and acids is discussed. This study provides insight on the ionic radius of gold(II), and allows it to be placed within the homologous series of nd9 Cu/Ag/Au divalent ions and the 5d8/9/10 Pt/Au/Hg 'relativistic' triad in the periodic table.

  6. Structural and catalytic characterization of a heterovalent Mn(II)Mn(III) complex that mimics purple acid phosphatases.

    PubMed

    Smith, Sarah J; Riley, Mark J; Noble, Christopher J; Hanson, Graeme R; Stranger, Robert; Jayaratne, Vidura; Cavigliasso, Germán; Schenk, Gerhard; Gahan, Lawrence R

    2009-11-02

    The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1)(OAc)(2)] ClO(4) x H(2)O (H(2)L1 = 2-(((3-((bis(pyridin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J approximately -5 cm(-1), H = -2J S(1) x S(2)) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is bifunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pK(a) (= 8.2) is detected. Mechanistic implications are discussed.

  7. Crystal Growth of the S =1/2 Antiferromagnet K2PbCu(NO2)6 Elpasolite

    NASA Astrophysics Data System (ADS)

    Dong, Lianyang; Besara, Tiglet; Siegrist, Theo

    The elpasolite K2PbCu(NO2)6is known for its two structural transitions at 281 K and 273 K. Single crystals of K2PbCu(NO2)6 have been grown in aqueous solution, but the rapid nucleation rate and convective transport renders it difficult to obtain large high quality single crystals. We developed a gel method to grow K2PbCu(NO2)6 Elpasolite with sizes up to 5x5x5 mm3, suitable for neutron diffraction measurements. Susceptibility measurements clearly show that the Jahn-Teller distortions at 286K and 273K with associated orbital ordering produce a linear chain Heisenberg antiferromagnetic system. The intrachain interaction strength has been derived from a Bonner-Fisher analysis that yielded a value of 5.4K. This work was supported by the National Science Foundation, under award DMR-1534818. A portion of this work has been performed at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation Cooperative Agreement.

  8. Habit plane-driven P2-type manganese-based layered oxide as long cycling cathode for Na-ion batteries

    NASA Astrophysics Data System (ADS)

    Luo, Rui; Wu, Feng; Xie, Man; Ying, Yao; Zhou, Jiahui; Huang, Yongxin; Ye, Yusheng; Li, Li; Chen, RenJie

    2018-04-01

    Layered transition metal oxides are considered to be promising candidates as cathode materials for sodium-ion batteries. Herein, a facile solid-state reaction is developed to synthesize hexagons plate-like Na0.67Ni0.25Mn0.75O2+δ (denoted as P2-NNM) material with habit plane formed. The structure of this layered oxide is characterized by XRD, HR-TEM and SAED. The layered material delivers a high reversible capacity of 91.8 mAh g-1 at 0.2 C with a capacity retention of 94.4 % after 280 cycles, superior rate capability and long cycle life (84.2 % capacity retention after 1000 cycle). Ni2+ is an active ion and Ni doping alleviates the Jahn-Teller distortion, and Mn3+/Mn4+ coexist as Mn4+ is desired from the stability perspective. Particularly, CV and XPS results confirm these results. Moreover, the electrode exhibits a quasi-solid-solution reaction during the sodium extraction and insertion. This contribution demonstrates that P2-NNM is a promising cathode electrode for rechargeable long-life sodium-ion batteries.

  9. Unusual behavior of uranium dioxide at high magnetic fields. Part I

    NASA Astrophysics Data System (ADS)

    Gofryk, K.; Jaime, M.; Zapf, V.; Harrison, N.; Saul, A.; Radtke, G.; Lashley, J. C.; Salamon, M.; Andersson, A. D.; Stanek, C.; Durakiewicz, T.; Smith, J. L.

    UO2 is a Mott-Hubbard insulator with well-localized 5 f-electrons and its crystal structure is the face-centered-cubic fluorite. It experiences a first-order antiferromagnetic phase transition at 30.8 K to a non-collinear antiferromagnetic structure that remains a topic of debate. It is believed that the first order nature of the transition results from the competition between the exchange interaction and the Jahn-Teller distortion of oxygen atoms. Despite extensive experimental and theoretical efforts the nature of the competing degrees of freedom and their couplings (such as spin-phonon coupling) are still unclear. Here we present results of our extensive thermodynamic investigations, on well-characterized and oriented single crystals of UO2, focusing on magnetization M(T,H) measurements in DC and pulsed magnetic fields to up 65 T at the NHMFL. Work supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division. The NHMFL Pulsed Field Facility is supported by the NSF, the U.S. D.O.E., and the State of Florida through NSF cooperative Grant DMR.

  10. Test-engine and inlet performance of an aircraft used for investigating flight effects on fan noise

    NASA Technical Reports Server (NTRS)

    Golub, R. A.; Preisser, J. S.

    1984-01-01

    As part of the NASA Flight Effects on Fan Noise Program, a Grumman OV-1B Mohawk aircraft was modified to carry a modified and instrumented Pratt & Whitney JT15D-1 turbofan engine. Onboard flight data, together with simultaneously measured farfield acoustic data, comprise a flight data base to which JT15D-1 static and wind-tunnel data are compared. The overall objective is to improve the ability to use ground-based facilities for the prediction of flight inlet radiated noise. This report describes the hardware and presents performance results for the research engine.

  11. Performance of the JT-60SA cryogenic system under pulsed heat loads during acceptance tests

    NASA Astrophysics Data System (ADS)

    Hoa, C.; Bonne, F.; Roussel, P.; Lamaison, V.; Girard, S.; Fejoz, P.; Goncalves, R.; Vallet, J. C.; Legrand, J.; Fabre, Y.; Pudys, V.; Wanner, M.; Cardella, A.; Di Pietro, E.; Kamiya, K.; Natsume, K.; Ohtsu, K.; Oishi, M.; Honda, A.; Kashiwa, Y.; Kizu, K.

    2017-12-01

    The JT-60SA cryogenic system a superconducting tokamak currently under assembly at Naka, Japan. After one year of commissioning, the acceptance tests were successfully completed in October 2016 in close collaboration with Air Liquide Advanced Technologies (ALaT), the French atomic and alternative energies commission (CEA), Fusion for Energy (F4E) and the Quantum Radiological Science and Technology (QST). The cryogenic system has several cryogenic users at various temperatures: the superconducting magnets at 4.4 K, the current leads at 50 K, the thermal shields at 80 K and the divertor cryo-pumps at 3.7 K. The cryogenic system has an equivalent refrigeration power of about 9.5 kW at 4.5 K, with peak loads caused by the nuclear heating, the eddy currents in the structures and the AC losses in the magnets during cyclic plasma operation. The main results of the acceptance tests will be reported, with emphasis on the management of the challenging pulsed load operation using a liquid helium volume of 7 m3 as a thermal damper.

  12. Performance deterioration based on in-service engine data: JT9D jet engine diagnostics program

    NASA Technical Reports Server (NTRS)

    Sallee, G. P.

    1979-01-01

    Results of analyses of engine performance deterioration trends and levels with respect to service usage are presented. Thirty-two JT9D-7A engines were selected for this purpose. The selection of this engine fleet provided the opportunity of obtaining engine performance data starting before the first flight through initial service such that the trend and levels of engine deterioration related to both short and long term deterioration could be more carefully defined. The performance data collected and analyzed included in-flight, on wing (ground), and test stand prerepair and postrepair performance calibrations with expanded instrumentation where feasible. The results of the analyses of these data were used to: (1) close gaps in previously obtained historical data as well as augment the historical data with more carefully obtained data; (2) refine preliminary models of performance deterioration with respect to usage; (3) establish an understanding of the relationships between ground and altitude performance deterioration trends; (4) refine preliminary recommendations concerning means to reduce and control deterioration; and (5) identify areas where additional effort is required to develop an understanding of complex deterioration issues.

  13. Prediction of vapour-liquid and vapour-liquid-liquid equilibria of nitrogen-hydrocarbon mixtures used in J-T refrigerators

    NASA Astrophysics Data System (ADS)

    Narayanan, Vineed; Venkatarathnam, G.

    2018-03-01

    Nitrogen-hydrocarbon mixtures are widely used as refrigerants in J-T refrigerators operating with mixtures, as well as in natural gas liquefiers. The Peng-Robinson equation of state has traditionally been used to simulate the above cryogenic process. Multi parameter Helmholtz energy equations are now preferred for determining the properties of natural gas. They have, however, been used only to predict vapour-liquid equilibria, and not vapour-liquid-liquid equilibria that can occur in mixtures used in cryogenic mixed refrigerant processes. In this paper the vapour-liquid equilibrium of binary mixtures of nitrogen-methane, nitrogen-ethane, nitrogen-propane, nitrogen-isobutane and three component mixtures of nitrogen-methane-ethane and nitrogen-methane-propane have been studied with the Peng-Robinson and the Helmholtz energy equations of state of NIST REFPROP and compared with experimental data available in the literature.

  14. Performance deterioration based on existing (historical) data; JT9D jet engine diagnostics program

    NASA Technical Reports Server (NTRS)

    Sallee, G. P.

    1978-01-01

    The results of the collection and analysis of historical data pertaining to the deterioration of JT9D engine performance are presented. The results of analyses of prerepair and postrepair engine test stand performance data from a number of airlines to establish the individual as well as average losses in engine performance with respect to service use are included. Analysis of the changes in mechanical condition of parts, obtained by inspection of used gas-path parts of varying age, allowed preliminary assessments of component performance deterioration levels and identification of the causitive factors. These component performance estimates, refined by data from special engine back-to-back testing related to module performance restoration, permitted the development of preliminary models of engine component/module performance deterioration with respect to usage. The preliminary assessment of the causes of module performance deterioration and the trends with usage are explained, along with the role each module plays in overall engine performance deterioration. Preliminary recommendations with respect to operating and maintenance practices which could be adopted to control the level of performance deterioration are presented. The needs for additional component sensitivity testing as well as outstanding issues are discussed.

  15. Installation and pre-commissioning of the cryogenic system of JT-60SA tokamak

    NASA Astrophysics Data System (ADS)

    Hoa, C.; Michel, F.; Roussel, P.; Fejoz, P.; Girard, S.; Goncalves, R.; Lamaison, V.; Natsume, K.; Kizu, K.; Koide, Y.; Yoshida, K.; Cardella, A.; Portone, A.; Verrecchia, M.; Wanner, M.; Beauvisage, J.; Bertholat, F.; Gaillard, G.; Heloin, V.; Langevin, B.; Legrand, J.; Maire, S.; Perrier, J. M.; Pudys, V.

    2017-02-01

    The cryogenic system for the superconducting tokamak JT-60SA is currently being commissioned in Naka, Japan and shall be ready for operation in summer 2016. This contribution is part of the Broader Approach agreement between Japan and Europe. With an equivalent refrigeration capacity of about 9.5 kW at 4.5 K the cryogenic system will supply cryo-pump panels at 3.7 K, superconducting magnets and their structures at 4.4 K, high temperature superconducting current leads at 50 K and thermal shields between 80 K and 100 K. The system has been specifically designed to handle large pulse loads at 4.4 K during plasma operation. The mechanical and electrical assembly of the cryogenic system has been achieved within six months by October 2015. The main contractor Air Liquide Advanced Technology (AL-aT) have supplied eight parallel working screw compressors with a common oil removal and dryer system, a Refrigeration Cold Box and an Auxiliary Cold box with cold rotating machines. F4E has provided six GHe storage vessels and QST has provided the complete infrastructure and the facilities for the utilities. The paper gives an overview of the main design features, the infrastructure and the status of installation and pre-commissioning.

  16. Redox non-innocence of thioether crowns: spectroelectrochemistry and electronic structure of formal nickel(III) complexes of aza-thioether macrocycles.

    PubMed

    Stephen, Emma; Huang, Deguang; Shaw, Jennifer L; Blake, Alexander J; Collison, David; Davies, E Stephen; Edge, Ruth; Howard, Judith A K; McInnes, Eric J L; Wilson, Claire; Wolowska, Joanna; McMaster, Jonathan; Schröder, Martin

    2011-09-05

    The Ni(II) complexes [Ni([9]aneNS(2)-CH(3))(2)](2+) ([9]aneNS(2)-CH(3)=N-methyl-1-aza-4,7-dithiacyclononane), [Ni(bis[9]aneNS(2)-C(2)H(4))](2+) (bis[9]aneNS(2)-C(2)H(4)=1,2-bis-(1-aza-4,7-dithiacyclononylethane) and [Ni([9]aneS(3))(2)](2+) ([9]aneS(3)=1,4,7-trithiacyclononane) have been prepared and can be electrochemically and chemically oxidized to give the formal Ni(III) products, which have been characterized by X-ray crystallography, UV/Vis and multi-frequency EPR spectroscopy. The single-crystal X-ray structure of [Ni(III)([9]aneNS(2)-CH(3))(2)](ClO(4))(6)·(H(5)O(2))(3) reveals an octahedral co-ordination at the Ni centre, while the crystal structure of [Ni(III)(bis[9]aneNS(2)-C(2)H(4))](ClO(4))(6)·(H(3)O)(3)·3H(2)O exhibits a more distorted co-ordination. In the homoleptic analogue, [Ni(III)([9]aneS(3))(2)](ClO(4))(3), structurally characterized at 30 K, the Ni-S distances [2.249(6), 2.251(5) and 2.437(2) Å] are consistent with a Jahn-Teller distorted octahedral stereochemistry. [Ni([9]aneNS(2)-CH(3))(2)](PF(6))(2) shows a one-electron oxidation process in MeCN (0.2 M NBu(4)PF(6), 293 K) at E(½)=+1.10 V versus Fc(+)/Fc assigned to a formal Ni(III)/Ni(II) couple. [Ni(bis[9]aneNS(2)-C(2)H(4))](PF(6))(2) exhibits a one-electron oxidation process at E(½)=+0.98 V and a reduction process at E(½)=-1.25 V assigned to Ni(II)/Ni(III) and Ni(II)/Ni(I) couples, respectively. The multi-frequency X-, L-, S-, K-band EPR spectra of the 3+ cations and their 86.2% (61)Ni-enriched analogues were simulated. Treatment of the spin Hamiltonian parameters by perturbation theory reveals that the SOMO has 50.6%, 42.8% and 37.2% Ni character in [Ni([9]aneNS(2)-CH(3))(2)](3+), [Ni(bis[9]aneNS(2)-C(2)H(4))](3+) and [Ni([9]aneS(3))(2)](3+), respectively, consistent with DFT calculations, and reflecting delocalisation of charge onto the S-thioether centres. EPR spectra for [(61)Ni([9]aneS(3))(2)](3+) are consistent with a dynamic Jahn-Teller distortion in this compound. Copyright

  17. Numerical modeling of a 2K J-T heat exchanger used in Fermilab Vertical Test Stand VTS-1

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gupta, Prabhat Kumar; Rabehl, Roger

    2014-07-01

    Fermilab Vertical Test Stand-1 (VTS-1) is in operation since 2007 for testing the superconducting RF cavities at 2 K. This test stand has single layer coiled finned tubes heat exchanger before J-T valve. A finite difference based thermal model has been developed in Engineering Equation Solver (EES) to study its thermal performance during filling and refilling to maintain the constant liquid level of test stand. The model is also useful to predict its performance under other various operating conditions and will be useful to design the similar kind of heat exchanger for future needs. Present paper discusses the different operationalmore » modes of this heat exchanger and its thermal characteristics under these operational modes. Results of this model have also been compared with the experimental data gathered from the VTS-1 heat exchanger and they are in good agreement with the present model.« less

  18. Improvement of uniformity of the negative ion beams by tent-shaped magnetic field in the JT-60 negative ion source

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yoshida, Masafumi, E-mail: yoshida.masafumi@jaea.go.jp; Hanada, Masaya; Kojima, Atsushi

    2014-02-15

    Non-uniformity of the negative ion beams in the JT-60 negative ion source with the world-largest ion extraction area was improved by modifying the magnetic filter in the source from the plasma grid (PG) filter to a tent-shaped filter. The magnetic design via electron trajectory calculation showed that the tent-shaped filter was expected to suppress the localization of the primary electrons emitted from the filaments and created uniform plasma with positive ions and atoms of the parent particles for the negative ions. By modifying the magnetic filter to the tent-shaped filter, the uniformity defined as the deviation from the averaged beammore » intensity was reduced from 14% of the PG filter to ∼10% without a reduction of the negative ion production.« less

  19. Cu2+ Dual-Doped Layer-Tunnel Hybrid Na0.6Mn1- xCu xO2 as a Cathode of Sodium-Ion Battery with Enhanced Structure Stability, Electrochemical Property, and Air Stability.

    PubMed

    Chen, Ting-Ru; Sheng, Tian; Wu, Zhen-Guo; Li, Jun-Tao; Wang, En-Hui; Wu, Chun-Jin; Li, Hong-Tai; Guo, Xiao-Dong; Zhong, Ben-He; Huang, Ling; Sun, Shi-Gang

    2018-03-28

    Sodium-ion batteries (SIBs) have been regarded as a promising candidate for large-scale renewable energy storage system. Layered manganese oxide cathode possesses the advantages of high energy density, low cost and natural abundance while suffering from limited cycling life and poor rate capacity. To overcome these weaknesses, layer-tunnel hybrid material was developed and served as the cathode of SIB, which integrated high capacity, superior cycle ability, and rate performance. In the current work, the doping of copper was adopted to suppress the Jahn-Teller effect of Mn 3+ and to affect relevant structural parameters. Multifunctions of the Cu 2+ doping were carefully investigated. It was found that the structure component ratio is varied with the Cu 2+ doping amount. Results demonstrated that Na + /vacancy rearrangement and phase transitions were suppressed during cycling without sacrificing the reversible capacity and enhanced electrochemical performances evidenced with 96 mA h g -1 retained after 250 cycles at 4 C and 85 mA h g -1 at 8 C. Furthermore, ex situ X-ray diffraction has demonstrated high reversibility of the Na 0.6 Mn 0.9 Cu 0.1 O 2 cathode during Na + extraction/insertion processes and superior air stability that results in better storage properties. This study reveals that the Cu 2+ doping could be an effective strategy to tune the properties and related performances of Mn-based layer-tunnel hybrid cathode.

  20. Enhancement of tetragonal anisotropy and stabilisation of the tetragonal phase by Bi/Mn-double-doping in BaTiO3 ferroelectric ceramics

    PubMed Central

    Yabuta, Hisato; Tanaka, Hidenori; Furuta, Tatsuo; Watanabe, Takayuki; Kubota, Makoto; Matsuda, Takanori; Ifuku, Toshihiro; Yoneda, Yasuhiro

    2017-01-01

    To stabilise ferroelectric-tetragonal phase of BaTiO3, the double-doping of Bi and Mn up to 0.5 mol% was studied. Upon increasing the Bi content in BaTiO3:Mn:Bi, the tetragonal crystal-lattice-constants a and c shrank and elongated, respectively, resulting in an enhancement of tetragonal anisotropy, and the temperature-range of the ferroelectric tetragonal phase expanded. X-ray absorption fine structure measurements confirmed that Bi and Mn were located at the A(Ba)-site and B(Ti)-site, respectively, and Bi was markedly displaced from the centrosymmetric position in the BiO12 cluster. This A-site substitution of Bi also caused fluctuations of B-site atoms. Magnetic susceptibility measurements revealed a change in the Mn valence from +4 to +3 upon addition of the same molar amount of Bi as Mn, probably resulting from a compensating behaviour of the Mn at Ti4+ sites for donor doping of Bi3+ into the Ba2+ site. Because addition of La3+ instead of Bi3+ showed neither the enhancement of the tetragonal anisotropy nor the stabilisation of the tetragonal phase, these phenomena in BaTiO3:Mn:Bi were not caused by the Jahn-Teller effect of Mn3+ in the MnO6 octahedron, but caused by the Bi-displacement, probably resulting from the effect of the 6 s lone-pair electrons in Bi3+. PMID:28367973

  1. P2-type Na2/3Mn1-xAlxO2 cathode material for sodium-ion batteries: Al-doped enhanced electrochemical properties and studies on the electrode kinetics

    NASA Astrophysics Data System (ADS)

    Pang, Wei-Lin; Zhang, Xiao-Hua; Guo, Jin-Zhi; Li, Jin-Yue; Yan, Xin; Hou, Bao-Hua; Guan, Hong-Yu; Wu, Xing-Long

    2017-07-01

    Recently, sodium-ion batteries (SIBs) have been considered as the promising alternative for lithium-ion batteries. Although layered P2-type transition metal oxides are an important class of cathode materials for SIBs, there are still some hurdles for the practical applications, including low specific capacity as well as poor cycling and rate properties. In this study, the electrochemical properties of layered Mn-based oxides have been effectively improved via Al doping, which cannot only promote the formation of layered P2-type structure in the preparation processes but also stabilize the lattice during the successive Na-intercalation/deintercalation due to suppression of the Jahn-Teller distortion of Mn3+. Among the as-prepared series of Na2/3Mn1-xAlxO2 (x = 0, 1/18, 1/9, and 2/9), Na2/3Mn8/9Al1/9O2 with x = 1/9 exhibits the optimal doping effect with the best electrochemical properties, in terms of the highest specific capacity of 162.3 mA h g-1 at 0.1 C, the highest rate capability, and the best cycling stability in comparison to the undoped Na2/3MnO2 and the other two materials with different Al-doped contents. Both cyclic voltammetry at varied scan rates and galvanostatic intermittent titration technique disclose the optimal electrode kinetics (the highest Na-diffusion coefficient) of the best Na2/3Mn8/9Al1/9O2.

  2. Theory and experimental evidence of phonon domains and their roles in pre-martensitic phenomena

    NASA Astrophysics Data System (ADS)

    Jin, Yongmei M.; Wang, Yu U.; Ren, Yang

    2015-12-01

    Pre-martensitic phenomena, also called martensite precursor effects, have been known for decades while yet remain outstanding issues. This paper addresses pre-martensitic phenomena from new theoretical and experimental perspectives. A statistical mechanics-based Grüneisen-type phonon theory is developed. On the basis of deformation-dependent incompletely softened low-energy phonons, the theory predicts a lattice instability and pre-martensitic transition into elastic-phonon domains via 'phonon spinodal decomposition.' The phase transition lifts phonon degeneracy in cubic crystal and has a nature of phonon pseudo-Jahn-Teller lattice instability. The theory and notion of phonon domains consistently explain the ubiquitous pre-martensitic anomalies as natural consequences of incomplete phonon softening. The phonon domains are characterised by broken dynamic symmetry of lattice vibrations and deform through internal phonon relaxation in response to stress (a particular case of Le Chatelier's principle), leading to previously unexplored new domain phenomenon. Experimental evidence of phonon domains is obtained by in situ three-dimensional phonon diffuse scattering and Bragg reflection using high-energy synchrotron X-ray single-crystal diffraction, which observes exotic domain phenomenon fundamentally different from usual ferroelastic domain switching phenomenon. In light of the theory and experimental evidence of phonon domains and their roles in pre-martensitic phenomena, currently existing alternative opinions on martensitic precursor phenomena are revisited.

  3. Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO

    NASA Astrophysics Data System (ADS)

    Ye, Honggang; Su, Zhicheng; Tang, Fei; Wang, Mingzheng; Chen, Guangde; Wang, Jian; Xu, Shijie

    2017-02-01

    The copper induced green luminescence (GL) with two sets of fine structures in ZnO crystal has been found for several decades (i.e., R. Dingle, Phys. Rev. Lett. 23, 579 (1969)), but the physical origin of the doublet still remains as an open question up to now. In this paper, we provide new insight into the mechanism of the structured GL band in terms of new experimental findings and theoretical calculations. It is found, for the first time, that the GL signal exhibits persistent afterglow for tens of minutes after the switch-off of below-band-gap excitation light but it cannot occur under above-band-gap excitation. Such a phosphorous property may be interpreted as de-trapping and feeding of electrons from a shallow trapping level via the conduction band to the Cu-related luminescence centers where the Cu3+ ion is proposed to work as the final state of the GL emission. From first-principles calculation, such a Cu3+ ion in wurtzite ZnO prefers a high spin 3d8 state with two non-degenerated half-filled orbitals due to the Jahn-Teller effect, probably leading to the double structures in photoluminescence spectrum. Therefore, this model gives a comprehensively new understanding on the mechanism of the structured GL band in ZnO.

  4. Ligand field photofragmentation spectroscopy of [Ag(L)N]2+ complexes in the gas phase: experiment and theory.

    PubMed

    Guan, Jingang; Puskar, Ljiljana; Esplugas, Ricardo O; Cox, Hazel; Stace, Anthony J

    2007-08-14

    Experiments have been undertaken to record photofragmentation spectra from a series of [Ag(L)N]2+ complexes in the gas phase. Spectra have been obtained for silver(II) complexed with the ligands (L): acetone, 2-pentanone, methyl-vinyl ketone, pyridine, and 4-methyl pyridine (4-picoline) with N in the range of 4-7. A second series of experiments using 1,1,1,3-fluoroacetone, acetonitrile, and CO2 as ligands failed to show any evidence of photofragmentation. Interpretation of the experimental data has come from time-dependent density functional theory (TDDFT), which very successfully accounts for trends in the spectra in terms of subtle differences in the properties of the ligands. Taking a sample of three ligands, acetone, pyridine, and acetonitrile, the calculations show all the spectral transitions to involve ligand-to-metal charge transfer, and that wavelength differences (or lack of spectra) arise from small changes in the energies of the molecular orbitals concerned. The calculations account for an absence in the spectra of any effects due to Jahn-Teller distortion, and they also reveal structural differences between complexes where the coordinating atom is either oxygen or nitrogen that have implications for the stability of silver(II) compounds. Where possible, comparisons have also been made with the physical properties of condensed phase silver(II) complexes.

  5. Mixed valence transition metal 2D-oxides: Comparison between delafossite and crednerite compounds

    NASA Astrophysics Data System (ADS)

    Martin, Christine; Poienar, Maria

    2017-08-01

    Transition metal oxides offer large opportunities to study relationships between structures and properties. Indeed these compounds crystallize in numerous frameworks corresponding to different dimensionalities and, accordingly, show a huge variety of properties (as high Tc superconductivity, colossal magnetoresistivity, multiferroicity..). The control of the oxidation state of the transition metal, via the monitoring of the oxygen content, is of prime importance to understand and optimize the properties, due to the strong coupling that exists between the lattice and the charges and spins of the transition metals. In this large playground for chemists, we reinvestigated several 2D-compounds derived from delafossite structure. Considering this paper as a very short review, we report here the results obtained on CuMO2 compounds (with M = Cr, Mn or Mn+Cu) by using a combination of techniques, as X-ray, neutrons and/or electrons diffraction on poly-crystals for structural characterisations that are correlated with electrical and/or magnetic properties. The complementarity of studies is also addressed by the synthesis and characterization of single crystals in addition to poly-crystals. Moreover the comparison of the structures of similar Cr and Mn based oxides highlights the crucial role of the Jahn-Teller effect of trivalent manganese to lift the degeneracy, which is responsible of the magnetic frustration in CuCrO2.

  6. Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate.

    PubMed

    Lutz, Martin

    2010-11-01

    Tris(ethylenediamine)zinc(II) sulfate, [Zn(C(2)H(8)N(2))(3)]SO(4), (I), undergoes a reversible solid-solid phase transition during cooling, accompanied by a lowering of the symmetry from high-trigonal P31c to low-trigonal P3 and by merohedral twinning. The molecular symmetries of the cation and anion change from 32 (D(3)) to 3 (C(3)). This lower symmetry allows an ordered sulfate anion and generates in the complex cation two independent N atoms with significantly different geometries. The twinning is the same as in the corresponding Ni complex [Jameson et al. (1982). Acta Cryst. B38, 3016-3020]. The low-temperature phase of tris(ethylenediamine)copper(II) sulfate, [Cu(C(2)H(8)N(2))(3)]SO(4), (II), has only triclinic symmetry and the unit-cell volume is doubled with respect to the room-temperature structure in P31c. (II) was refined as a nonmerohedral twin with five twin domains. The asymmetric unit contains two independent formula units, and all cations and anions are located on general positions with 1 (C(1)) symmetry. Both molecules of the Cu complex are in elongated octahedral geometries because of the Jahn-Teller effect. This is in contrast to an earlier publication, which describes the complex as a compressed octahedron [Bertini et al. (1979). J. Chem. Soc. Dalton Trans. pp. 1409-1414].

  7. Topological magnetic phase in LaMnO3 (111) bilayer

    NASA Astrophysics Data System (ADS)

    Weng, Yakui; Huang, Xin; Yao, Yugui; Dong, Shuai

    2015-11-01

    Candidates for correlated topological insulators, originated from the spin-orbit coupling as well as the Hubbard-type correlation, are expected in the (111) bilayer of perovskite-structural transition-metal oxides. Based on the first-principles calculation and tight-binding model, the electronic structure of a LaMnO3 (111) bilayer sandwiched in LaScO3 barriers has been investigated. For the ideal undistorted perovskite structure, the Fermi energy of LaMnO3 (111) bilayer just stays at the Dirac point, rendering a semimetal (graphenelike) which is also a half metal [different from graphene or the previously studied LaNiO3 (111) bilayer]. The Dirac cone can be opened by the spin-orbit coupling, giving rise to nontrivial topological bands corresponding to the (quantized) anomalous Hall effect. For the realistic orthorhombic distorted lattice, the Dirac point moves with increasing Hubbard repulsion (or equivalent Jahn-Teller distortion). Finally, a Mott gap opens, establishing a phase boundary between the Mott insulator and topological magnetic insulator. Our calculation finds that the gap opened by spin-orbit coupling is much smaller in the orthorhombic distorted lattice (˜1.7 meV) than the undistorted one (˜11 meV). Therefore, to suppress the lattice distortion can be helpful to enhance the robustness of the topological phase in perovskite (111) bilayers.

  8. Different Effects of Al Substitution for Mn or Fe on the Structure and Electrochemical Properties of Na0.67Mn0.5Fe0.5O2 as a Sodium Ion Battery Cathode Material.

    PubMed

    Wang, Huibo; Gao, Rui; Li, Zhengyao; Sun, Limei; Hu, Zhongbo; Liu, Xiangfeng

    2018-05-07

    P2-type layered oxides based on the elements Fe and Mn have attracted great interest as sodium ion battery (SIB) cathode materials owing to their inexpensive metal constituents and high specific capacity. However, they suffer from rapid capacity fading and complicated phase transformations. In this study, we modulate the crystal structure and optimize the electrochemical performances of Na 0.67 Mn 0.5 Fe 0.5 O 2 by Al doping for Mn or Fe, respectively, and the roles of Al in the enhancement of the rate capability and cycling performance are unraveled. (1) The substitution of Al for Mn or Fe decreases the lattice parameters a and c but enlarges d spacing and lengthens Na-O bonds, which enhances Na + diffusion and rate capability especially for Na 0.67 Mn 0.5 Fe 0.47 Al 0.03 O 2 . (2) Al doping reduces the thickness of TMO 2 and strengthens TM-O/O-O bonding. This enhances the layered structure stability and the capacity retention. (3) Al doping mitigates Mn 3+ and Jahn-Teller distortion, mitigating the irreversible phase transition. (4) Al doping also alleviates the lattice volume variation and the structure strain. This further improves the stability of the layered structure and the cycling performances particularly in the case of Al doping for Fe. The in-depth insights into the roles of Al substitution might be also useful for designing high-performance cathode materials for SIBs through appropriate lattice doping.

  9. Antibiogram of bacteria isolated from automated teller machines in Hamadan, West Iran

    PubMed Central

    Mahmoudi, Hassan; Arabestani, Mohammad Reza; Alikhani, Mohammad Yousef; Sedighi, Iraj; Kohan, Hamed Farhadi; Molavi, Mohammad

    2017-01-01

    Aim: Bacteria are ubiquitous in the environment. In keeping with the continued expansion of urbanization and the growing population, an increasing number of people use automated banking, i.e. automated teller machines (ATMs). The aim of this study was to investigate the bacterial contamination and its antibiotic sensitivity on computer keyboards located at ATMs in Hamadan province, Iran. Method: Out of 360 ATMs at four locations in Hamadan, 96 were randomly selected for this study. The antibiotic susceptibility pattern of all isolates was determined by the agar disk diffusion method using gentamicin (10 µg), vancomycin (30 µg), trimethoprim/sulfamethoxazole (25 µg), amikacin (30 µg), tobramycin (10 µg), cephalotin (30 µg), norfloxacin (5 µg), and ceftizoxim (30 µg) disks. Results: Melli and Saderat Banks had the most frequently contaminated ATMS, with 18 (27.7%) and 12 (18.5%), respectively. The most frequently isolated bacteria were Staphylococcus epidermidis in 12 (18.5%) ATMs, Pseudomonas aeruginosa in 12 (18.5%), Bacillus subtilis in 11 (16.9%), Escherichia coli in 6 (9.2%), Klebsiella spp. in 8 (12.3%), Enterobacter spp. in 2 (3.1%), Bacillus cereus in 6 (9.2%), Staphylococcus aureus in 3 (4.6%), and Micrococcaceae spp. in 5 (7.69%) cases. All isolated bacteria were susceptible to gentamicin, cephalotin, tobramycin, amikacin, norfloxacin, and vancomycin. The S. aureus resistance rate to trimethoprim/sulfamethoxazole was 50%. Conclusion: All tested ATM keyboards were contaminated with at least one species of bacteria. Based on these findings, it is recommendable to disinfect the hands after entering one’s own apartment, work area or a hospital, in order to hinder the spread of critical pathogens in the personal environment or in the hospital. PMID:28197394

  10. Construction of new cloning, lacZ reporter and scarless-markerless suicide vectors for genetic studies in Aggregatibacter actinomycetemcomitans

    PubMed Central

    Juárez-Rodríguez, María Dolores; Torres-Escobar, Ascención; Demuth, Donald R.

    2013-01-01

    To elucidate the putative function of a gene, effective tools are required for genetic characterization that facilitate its inactivation, deletion or modification on the bacterial chromosome. In the present study, the nucleotide sequence of the Escherichia coli/Aggregatibacter actinomycetemcomitans shuttle vector pYGK was determined, allowing us to redesign and construct a new shuttle cloning vector, pJT4, and promoterless lacZ transcriptional/translational fusion plasmids, pJT3 and pJT5. Plasmids pJT4 and pJT5 contain the origin of replication necessary to maintain shuttle vector replication. In addition, a new suicide vector, pJT1, was constructed for the generation of scarless and markerless deletion mutations of genes in the oral pathogen A. actinomycetemcomitans. Plasmid pJT1 is a pUC-based suicide vector that is counter-selectable for sucrose sensitivity. This vector does not leave antibiotic markers or scars on the chromosome after gene deletion and thus provides the option to combine several mutations in the same genetic background. The effectiveness of pJT1 was demonstrated by the construction of A. actinomycetemcomitans isogenic qseB single deletion (ΔqseB) mutant and lsrRK double deletion mutants (ΔlsrRK). These new vectors may offer alternatives for genetic studies in A. actinomycetemcomitans and other members of the HACEK (Haemophilus spp., A. actinomycetemcomitans, Cardiobacterium hominis, Eikenella corrodens, and Kingella kingae) group of Gram-negative bacteria. PMID:23353051

  11. Titanium honeycomb acoustic lining structural and thermal test report. [for acoustic tailpipe for JT8D engine

    NASA Technical Reports Server (NTRS)

    Joynes, D.; Balut, J. P.

    1974-01-01

    The results are presented of static, fatigue and thermal testing of titanium honeycomb acoustic panels representing the acoustic tailpipe for the Pratt and Whitney Aircraft JT8D Refan engine which is being studied for use on the Boeing 727-200 airplane. Test specimens represented the engine and tailpipe flange joints, the rail to which the thrust reverser is attached and shear specimens of the tailpipe honeycomb. Specimens were made in four different batches with variations in configuration, materials and processes in each. Static strength of all test specimens exceeded the design ultimate load requirements. Fatigue test results confirmed that aluminum brazed titanium, as used in the Refan tailpipe design, meets the fatigue durability objectives. Quality of welding was found to be critical to life, with substandard welding failing prematurely, whereas welding within the process specification exceeded the panel skin life. Initial fatigue testing used short grip length bolts which failed prematurely. These were replaced with longer bolts and subsequent testing demonstrated the required life. Thermal tests indicate that perforated skin acoustic honeycomb has approximately twice the heat transfer of solid skin honeycomb.

  12. Aerodynamic performance of 0.4066-scale model of JT8D refan stage with S-duct inlet

    NASA Technical Reports Server (NTRS)

    Moore, R. D.; Kovich, G.; Lewis, G. W., Jr.

    1977-01-01

    A scale model of the JT8D refan stage was tested with a scale model of the S-duct inlet design for the refanned Boeing 727 center engine. Detailed survey data of pressures, temperatures, and flow angles were obtained over a range of flows at speeds from 70 to 97 percent of design speed. Two S-duct configurations were tested; one with a bellmouth inlet and the other with a flight lip inlet. The results indicated that the overall performance was essentially unaffected by the distortion generated by the S-duct inlet. The stall weight flow increased by less than 0.5 kg/sec (approximately 1.5% of design flow) with the S-duct inlet compared with that obtained with uniform flow. The detailed measurements indicated that the inlet guide vane (IGV) significantly reduced circumferential variations. For example, the flow angles ahead of the IGV were positive in the right half of the inlet and negative in the left half. Behind the IGV, the flow angles tended to be more uniform circumferentially.

  13. Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films.

    PubMed

    Lu, Jinlian; Luo, Wei; Feng, Junsheng; Xiang, Hongjun

    2018-01-10

    Two-dimensional (2D) ferroelectricity have attracted much attention due to their applications in novel miniaturized devices such as nonvolatile memories, field effect transistors, and sensors. Since most of the commercial ferroelectric (FE) devices are based on ABO 3 perovskite oxides, it is important to investigate the properties of 2D ferroelectricity in perovskite oxide thin films. Here, based on density functional theory (DFT) calculations, we find that there exist three kinds of in-plane FE states that originate from different microscopic mechanisms: (i) a proper FE state with the polarization along [110] due to the second-order Jahn-Teller effect related to the B ion with empty d-orbitals; (ii) a robust FE state with the polarization along [100] induced by the surface effect; (iii) a hybrid improper FE state with the polarization along [110] that is induced by the trilinear coupling between two rotational modes and the A-site displacement. Interestingly, the ferroelectricity in the latter two cases becomes stronger along with decreasing the thin film thickness, in contrast to the usual behavior. Moreover, the latter two FE states are compatible with magnetism since their stability does not depend on the occupation of the d-orbitals of the B-ion. These two novel 2D FE mechanisms provide new avenues to design 2D multiferroics, as we demonstrated in SrVO and CaFeO thin film cases. Our work not only reveals new physical mechanisms of 2D ferroelectricity in perovskite oxide thin films but also provides a new route to design the high-performance 2D FE and multiferroics.

  14. Gamow-Teller transitions between proton h11/2 and neutron h9/2 partner orbitals in 140I

    NASA Astrophysics Data System (ADS)

    Moon, B.; Moon, C.-B.; Odahara, A.; Lozeva, R.; Söderström, P.-A.; Nishimura, S.; Yuan, C.; Hong, B.; for theNP1112-RIBF87 Collaboration

    2018-04-01

    The excited states of the neutron-rich nucleus 140I were, for the first time, investigated by a β-delayed γ-ray spectroscopy. The parent nuclide 140Te was produced through the in-flight fission of the 238U beam at 345 MeV per nucleon on a 9Be target at the Radioactive Isotope Beam Factory (RIBF), RIKEN in Japan. The half-life of 140Te was measured to be 350(5) ms and the spin-parity of ground state of 140I was found to be 2-. The spin-parities of three levels at 926, 1188, and 1787 keV were assigned as 1+ based on log f t values. These allowed Gamow-Teller (G-T) transition-states could be interpreted as the transformation of a neutron in the h9/2 orbital into a proton in the h11/2 orbital. Systematic features of level structures and G-T transitions are discussed in the frameworks of the large-scale shell model and deformed shell model.

  15. Ashkin-Teller criticality and weak first-order behavior of the phase transition to a fourfold degenerate state in two-dimensional frustrated Ising antiferromagnets

    NASA Astrophysics Data System (ADS)

    Liu, R. M.; Zhuo, W. Z.; Chen, J.; Qin, M. H.; Zeng, M.; Lu, X. B.; Gao, X. S.; Liu, J.-M.

    2017-07-01

    We study the thermal phase transition of the fourfold degenerate phases (the plaquette and single-stripe states) in the two-dimensional frustrated Ising model on the Shastry-Sutherland lattice using Monte Carlo simulations. The critical Ashkin-Teller-like behavior is identified both in the plaquette phase region and the single-stripe phase region. The four-state Potts critical end points differentiating the continuous transitions from the first-order ones are estimated based on finite-size-scaling analyses. Furthermore, a similar behavior of the transition to the fourfold single-stripe phase is also observed in the anisotropic triangular Ising model. Thus, this work clearly demonstrates that the transitions to the fourfold degenerate states of two-dimensional Ising antiferromagnets exhibit similar transition behavior.

  16. Lattice-mediated magnetic order melting in TbMnO 3

    DOE PAGES

    Baldini, Edoardo; Kubacka, Teresa; Mallett, Benjamin P. P.; ...

    2018-03-15

    Recent ultrafast magnetic-sensitive measurements have revealed a delayed melting of the long-range cycloid spin order in TbMnO 3 following photoexcitation across the fundamental Mott-Hubbard gap. The microscopic mechanism behind this slow transfer of energy from the photoexcited carriers to the spin degrees of freedom is still elusive and not understood. Here, we address this problem by combining spectroscopic ellipsometry, ultrafast broadband optical spectroscopy, and ab initio calculations. Upon photoexcitation, we observe the emergence of a complex collective response, which is due to high-energy coherent optical phonons coupled to the out-of-equilibrium charge density. This response precedes the magnetic order melting andmore » is interpreted as the fingerprint of the formation of anti-Jahn-Teller polarons. We propose that the charge localization in a long-lived self-trapped state hinders the emission of magnons and other spin-flip mechanisms, causing the energy transfer from the charge to the spin system to be mediated by the reorganization of the lattice. In conclusion, we provide evidence for the coherent excitation of a phonon mode associated with the ferroelectric phase transition.« less

  17. Coupled ferroelectric polarization and magnetization in spinel FeCr2S4

    PubMed Central

    Lin, L.; Zhu, H. X.; Jiang, X. M.; Wang, K. F.; Dong, S.; Yan, Z. B.; Yang, Z. R.; Wan, J. G.; Liu, J.-M.

    2014-01-01

    One of the core issues for multiferroicity is the strongly coupled ferroelectric polarization and magnetization, while so far most multiferroics have antiferromagnetic order with nearly zero magnetization. Magnetic spinel compounds with ferrimagnetic order may be alternative candidates offering large magnetization when ferroelectricity can be activated simultaneously. In this work, we investigate the ferroelectricity and magnetism of spinel FeCr2S4 in which the Fe2+ sublattice and Cr3+ sublattice are coupled in antiparallel alignment. Well defined ferroelectric transitions below the Fe2+ orbital ordering termperature Too = 8.5 K are demonstrated. The ferroelectric polarization has two components. One component arises mainly from the noncollinear conical spin order associated with the spin-orbit coupling, which is thus magnetic field sensitive. The other is probably attributed to the Jahn-Teller distortion induced lattice symmetry breaking, occuring below the orbital ordering of Fe2+. Furthermore, the coupled ferroelectric polarization and magnetization in response to magnetic field are observed. The present work suggests that spinel FeCr2S4 is a multiferroic offering both ferroelectricity and ferrimagnetism with large net magnetization. PMID:25284432

  18. Spin-state blockade in Te6+-substituted electron-doped LaCoO3

    NASA Astrophysics Data System (ADS)

    Tomiyasu, Keisuke; Koyama, Shun-Ichi; Watahiki, Masanori; Sato, Mika; Nishihara, Kazuki; Onodera, Mitsugi; Iwasa, Kazuaki; Nojima, Tsutomu; Yamasaki, Yuuichi; Nakao, Hironori; Murakami, Youichi

    2015-03-01

    Perovskite-type LaCoO3 (Co3+: d6) is a rare inorganic material with sensitive and characteristic responses among low, intermediate, and high spin states. For example, in insulating nonmagnetic low-spin states below about 20 K, light hole doping (Ni substitution) induces much larger magnetization than expected; over net 10μB/hole (5μB/Ni) for 1μB/hole (1μB/Ni), in which the nearly isolated dopants locally change the surrounding Co low-spin states to magnetic ones and form spin molecules with larger total spin. Further, the former is isotropic, whereas the latter exhibits characteristic anisotropy probably because of Jahn-Teller distortion. In contrast, for electron doping, relatively insensitive spin-state responses were reported, as in LaCo(Ti4+) O3, but are not clarified, and are somewhat controversial. Here, we present macroscopic measurement data of another electron-doped system LaCo(Te6+) O3 and discuss the spin-state responses. This study was financially supported by Grants-in-Aid for Young Scientists (B) (No. 22740209 and 26800174) from the MEXT of Japan.

  19. Mapping chemical/structural order in double perovskite Sr2-xGdxMnTiO6 by atomic resolution electron microscopy

    NASA Astrophysics Data System (ADS)

    Alvarez, Inmaculada; Biskup, Neven; Lopez, Maria; Garcia-Hernandez, Mar; Veiga, Luisa; Varela, Maria; UCM Collaboration; ORNL Collaboration; CSIC Collaboration

    2013-03-01

    We report on visualizing the chemical and structural order of double perovskite Sr2-xGdxMnTiO6. The antisite disorder of Mn and Ti is detected even at atomic scale at all x, resulting in Mn-rich and Ti-rich regions. For x ?0.75, the majority of manganese ions are in Mn3+ state and are centered in Jahn-Teller distorted MnO6octahedra. The Fourier transformation of atomic resolution images along the [110] zone axis reveals a superstructure that corresponds to the tilting of oxygen octahedra and that doubles the unit cell along [001]c. This superstructure is spatially inhomogeneous and coincides with the regions where B-site ion (Mn/Ti) is displaced along the [110] direction. We discuss these findings in the frame of possible local ferroelectricity and in the light of strong electroresistance observed in Sr1.25Gd0.75MnTiO6. Research at ORNL supported by the U.S. DOE-BES, Materials Sciences and Engineering Division, and also by ORNL's ShaRE User Program (sponsored by DOE-BES). Research at UCM supported by the ERC Starting Investigator Award and MAT2010-20117.

  20. Orbital Dimer Model for the Spin-Glass State in Y_{2}Mo_{2}O_{7}.

    PubMed

    Thygesen, Peter M M; Paddison, Joseph A M; Zhang, Ronghuan; Beyer, Kevin A; Chapman, Karena W; Playford, Helen Y; Tucker, Matthew G; Keen, David A; Hayward, Michael A; Goodwin, Andrew L

    2017-02-10

    The formation of a spin glass generally requires that magnetic exchange interactions are both frustrated and disordered. Consequently, the origin of spin-glass behavior in Y_{2}Mo_{2}O_{7}-in which magnetic Mo^{4+} ions occupy a frustrated pyrochlore lattice with minimal compositional disorder-has been a longstanding question. Here, we use neutron and x-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves apparent incompatibilities between previously reported PDF, extended x-ray-absorption fine structure spectroscopy, and NMR studies, and provides a new and physical explanation of the exchange disorder responsible for spin-glass formation. We show that Mo^{4+} ions displace according to a local "two-in-two-out" rule on each Mo_{4} tetrahedron, driven by orbital dimerization of Jahn-Teller active Mo^{4+} ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative O^{2-} displacements yield a distribution of Mo-O-Mo angles, which in turn introduces disorder into magnetic interactions. Our study demonstrates experimentally how frustration of atomic displacements can assume the role of compositional disorder in driving a spin-glass transition.