Lamperti, Marco; Maspero, Angelo; Tønnesen, Hanne H; Bondani, Maria; Nardo, Luca
2014-08-28
Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, which in turn should produce an enhanced phototoxicity. Indeed, although curcumin exhibits photosensitized antibacterial activity, this compound is characterized by very fast excited-state dynamics which limit its efficacy as a photosensitizer. In previous works we showed that the main non-radiative decay pathway of keto-enolic curcuminoids is through excited-state transfer of the enolic proton to the keto-oxygen. Another effective deactivation pathway involves an intermolecular charge transfer mechanism occurring at the phenyl rings, made possible by intramolecular H-bonding between the methoxy and the hydroxyl substituent. In this paper we present UV-Vis and IR absorption spectra data with the aim of elucidating the intramolecular charge distribution of this compound and its solvation patterns in different environments, with particular focus on solute-solvent H-bonding features. Moreover, we discuss steady state and time-resolved fluorescence data that aim at characterizing the excited-state dynamics of cyclovalone, and we compare its decay photophysics to that of curcumin. Finally, because during the characterization procedures we found evidence of very fast photodegradation of cyclovalone, its photostability in four organic solvents was studied by HPLC and the corresponding relative degradation rates were calculated.
Directory of Open Access Journals (Sweden)
Marco Lamperti
2014-08-01
Full Text Available Cyclovalone is a synthetic curcumin derivative in which the keto-enolic system is replaced by a cyclohexanone ring. This modification of the chemical structure might in principle result in an excited state that is more stable than that of curcumin, which in turn should produce an enhanced phototoxicity. Indeed, although curcumin exhibits photosensitized antibacterial activity, this compound is characterized by very fast excited-state dynamics which limit its efficacy as a photosensitizer. In previous works we showed that the main non-radiative decay pathway of keto-enolic curcuminoids is through excited-state transfer of the enolic proton to the keto-oxygen. Another effective deactivation pathway involves an intermolecular charge transfer mechanism occurring at the phenyl rings, made possible by intramolecular H-bonding between the methoxy and the hydroxyl substituent. In this paper we present UV-Vis and IR absorption spectra data with the aim of elucidating the intramolecular charge distribution of this compound and its solvation patterns in different environments, with particular focus on solute-solvent H-bonding features. Moreover, we discuss steady state and time-resolved fluorescence data that aim at characterizing the excited-state dynamics of cyclovalone, and we compare its decay photophysics to that of curcumin. Finally, because during the characterization procedures we found evidence of very fast photodegradation of cyclovalone, its photostability in four organic solvents was studied by HPLC and the corresponding relative degradation rates were calculated.
Energy Technology Data Exchange (ETDEWEB)
Saini, R.K.; Das, K., E-mail: kaustuv@rrcat.gov.in
2014-01-15
Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step.
International Nuclear Information System (INIS)
Saini, R.K.; Das, K.
2014-01-01
Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step
Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La
2009-01-01
The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy and magnetic susceptibilities argues for a low-spin, (dxy)2(dyz,dxz)3, ground state in both azide and cyanide complexes. The switch from singly-occupied dyz for the cyanide to dxz for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide π-plane in the latter complex, which is ∼90° in-plane rotated from that of the imidazole π-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicate that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 → Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed. PMID:19243105
Ogura, Hiroshi; Evans, John P; Peng, Dungeng; Satterlee, James D; Ortiz de Montellano, Paul R; La Mar, Gerd N
2009-04-14
The active site electronic structure of the azide complex of substrate-bound human heme oxygenase 1 (hHO) has been investigated by (1)H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. Two-dimensional (1)H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts that places the lone iron pi-spin in the d(xz) orbital, rather than the d(yz) orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy, and magnetic susceptibilities argues for a low-spin, (d(xy))(2)(d(yz),d(xz))(3), ground state in both azide and cyanide complexes. The switch from singly occupied d(yz) for the cyanide to d(xz) for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide pi-plane in the latter complex, which is approximately 90 degrees in-plane rotated from that of the imidazole pi-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicates that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 --> Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed.
Indian Academy of Sciences (India)
... all resembling H bonds. Non-linear H bonds due to secondary interactions. C-H stretching frequency shows blue shift. Heavy atom distances are longer than the sum of van der Waals radii. Formed a task group through IUPAC to come up with a modern definition of H bond. 15 international experts including Desiraju.
Geometry of spin coherent states
Chryssomalakos, C.; Guzmán-González, E.; Serrano-Ensástiga, E.
2018-04-01
Spin states of maximal projection along some direction in space are called (spin) coherent, and are, in many respects, the ‘most classical’ available. For any spin s, the spin coherent states form a 2-sphere in the projective Hilbert space \
International Nuclear Information System (INIS)
Nam, Pham Cam; Nguyen, Minh Tho
2013-01-01
Highlights: ► BDE(Se–H)s of C 6 H 5 SeH and its para and meta-substituted derivatives are calculated. ► A relationship between the BDE(Se–H)s and Mulliken atomic spin densities of YC 6 H 4 Se radical is found. ► Good correlations are also observed between the BDE(Se–H)s and the Hammett’s parameters. ► The proton affinity of C 6 H 5 SeH is evaluated to be in the range of 814–818 kJ/mol. ► Ionization energies (IE) of the substituted benzeneselenols are also evaluated. - Abstract: Bond dissociation enthalpies (BDE) of benzeneselenol (ArSe-H) and its para and meta-substituted derivatives are calculated using the (RO)B3LYP/6-311++G(2df,2p)//(U)B3LYP/6-311G(d,p) procedure. The computed BDE(Se–H) = 308 ± 8 kJ/mol for the parent PhSe-H is significantly smaller than the experimental value of 326.4 ± 16.7 kJ/mol [Kenttamaa and coworkers, J. Phys. Chem. 100 (1996) 6608] but larger than a previous value of 280.3 kJ/mol [Newcomb et al., J. Am. Chem. Soc. 113 (1991) 949]. The substituent effects on BDE’s are analyzed in terms of a relationship between BDE(Se–H) and Mulliken atomic spin densities at the Se radical centers of ArSe (π radicals). Good correlations between Hammett’s substituent constants with BDE(Se–H) are established. Proton affinity and ionization energy amount to PA(C 6 H 5 SeH) = 814 ± 4 kJ/mol and IE(C 6 H 5 SeH) = 8.0 ± 0.1 eV. IEs of the substituted benzeneselenols are also determined. Calculated results thus suggest that 4-amino-benzeneselenol derivatives emerge as efficient antioxidants
Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La
2009-01-01
The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cya...
Solitons on H bonds in proteins
DEFF Research Database (Denmark)
d'Ovidio, F.; Bohr, H.G.; Lindgård, Per-Anker
2003-01-01
system shows that the solitons are spontaneously created and are stable and moving along the helix axis. A perturbation on one of the three H-bond lines forms solitons on the other H bonds as well. The robust solitary wave may explain very long-lived modes in the frequency range of 100 cm(-1) which...... are found in recent x-ray laser experiments. The dynamics parameters of the Toda lattice are in accordance with the usual Lennard-Jones parameters used for realistic H-bond potentials in proteins....
Ansari, Azaj; Ansari, Mursaleem; Singha, Asmita; Rajaraman, Gopalan
2017-07-26
Activation of inert C-H bonds such as those of methane are extremely challenging for chemists but in nature, the soluble methane monooxygenase (sMMO) enzyme readily oxidizes methane to methanol by using a diiron(IV) species. This has prompted chemists to look for similar model systems. Recently, a (μ-oxo)bis(μ-carboxamido)diiron(IV) ([Fe IV 2 O(L) 2 ] 2+ L=N,N-bis-(3',5'-dimethyl-4'-methoxypyridyl-2'-methyl)-N'-acetyl-1,2-diaminoethane) complex has been generated by bulk electrolysis and this species activates inert C-H bonds almost 1000 times faster than mononuclear Fe IV =O species and at the same time selectively activates O-H bonds of alcohols. The very high reactivity and selectivity of this species is puzzling and herein we use extensive DFT calculations to shed light on this aspect. We have studied the electronic and spectral features of diiron {Fe III -μ(O)-Fe III } +2 (complex I), {Fe III -μ(O)-Fe IV } +3 (II), and {Fe IV -μ(O)-Fe IV } +4 (III) complexes. Strong antiferromagnetic coupling between the Fe centers leads to spin-coupled S=0, S=3/2, and S=0 ground state for species I-III respectively. The mechanistic study of the C-H and O-H bond activation reveals a multistate reactivity scenario where C-H bond activation is found to occur through the S=4 spin-coupled state corresponding to the high-spin state of individual Fe IV centers. The O-H bond activation on the other hand, occurs through the S=2 spin-coupled state corresponding to an intermediate state of individual Fe IV centers. Molecular orbital analysis reveals σ-π/π-π channels for the reactivity. The nature of the magnetic exchange interaction is found to be switched during the course of the reaction and this offers lower energy pathways. Significant electronic cooperativity between two metal centers during the course of the reaction has been witnessed and this uncovers the reason behind the efficiency and selectivity observed. The catalyst is found to prudently choose the desired spin
The study of very high spin states
International Nuclear Information System (INIS)
Nolan, P.J.
1992-01-01
Some examples are given of the study of very high spin states that decay by discrete line gamma-ray emission. States up to spin 70(h/2π) have been seen in superdeformed bands. In other bands with normal deformation the limit is near 50(h/2π). (Author)
Ground states of quantum spin systems
International Nuclear Information System (INIS)
Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.
1978-07-01
The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume
Experimental status of high-spin states
International Nuclear Information System (INIS)
Stephens, F.S.
1975-09-01
Changes occurring in high spin nuclear states are discussed. Experimental methods for studying reduction and eventual quenching of pairing interactions, changes in nuclear shapes, and alignment of individual particle angular momenta with increasing spin are reviewed. Emphasis is placed on the study of continuum gamma rays following heavy ion reactions. (12 figures)
Modulation Algorithms for Manipulating Nuclear Spin States
Liu, Boyang; Zhang, Ming; Dai, Hong-Yi
2013-01-01
We exploit the impact of exact frequency modulation on transition time of steering nuclear spin states from theoretical point of view. 1-stage and 2-stage Frequency-Amplitude-Phase modulation (FAPM) algorithms are proposed in contrast with 1-stage and 3-stage Amplitude-Phase modulation (APM) algorithms. The sufficient conditions are further present for transiting nuclear spin states within the specified time by these four modulation algorithms. It is demonstrated that transition time performa...
Nuclear spin states and quantum logical operations
International Nuclear Information System (INIS)
Orlova, T.A.; Rasulov, E.N.
2006-01-01
Full text: To build a really functional quantum computer, researchers need to develop logical controllers known as 'gates' to control the state of q-bits. In this work , equal quantum logical operations are examined with the emphasis on 1-, 2-, and 3-q-bit gates.1-q-bit quantum logical operations result in Boolean 'NOT'; the 'NOT' and '√NOT' operations are described from the classical and quantum perspective. For the 'NOT' operation to be performed, there must be a means to switch the state of q-bits from to and vice versa. For this purpose either a light or radio pulse of a certain frequency can be used. If the nucleus has the spin-down state, the spin will absorb a portion of energy from electromagnetic current and switch into the spin-up state, and the radio pulse will force it to switch into state. An operation thus described from purely classical perspective is clearly understood. However, operations not analogous to the classical type may also be performed. If the above mentioned radio pulses are only half the frequency required to cause a state switch in the nuclear spin, the nuclear spin will enter the quantum superposition state of the ground state (↓) and excited states (↑). A recurring radio pulse will then result in an operation equivalent to 'NOT', for which reason the described operation is called '√NOT'. Such an operation allows for the state of quantum superposition in quantum computing, which enables parallel processing of several numbers. The work also treats the principles of 2-q-bit logical operations of the controlled 'NOT' type (CNOT), 2-q-bit (SWAP), and the 3-q-bit 'TAFFOLI' gate. (author)
International Nuclear Information System (INIS)
Tsan, U.C.; Agard, M.; Bruandet, J.F.; Dauchy, A.; Giorni, A.; Glasser, F.; Morand, C.; Chambon, B.; Drain, D.
1981-04-01
The 60 Cu nucleus has been studied via the 58 Ni(α, pnγ) reaction using different in-beam γ spectroscopy techniques. As for the other odd-odd Cu, the gsub(9/2) shell plays an important role for the explanation of observed high-spin states. Some of them (in particular 6 - and 9 + states) could be interpreted as two-nucleon states in the framework of a crude shell model
Spin coherence in phosphorescent triplet states
International Nuclear Information System (INIS)
Hof, C.A. van 't
1977-01-01
The electron spin echo is studied on the dephasing mechanism in the photo-excited triplet state of quinoline in a durene host. First, a comparative investigation of the merits of the different spin echo techniques is presented. It turns out that the rotary echo generally yields a longer phase memory time than the two-pulse echo, whereas in the Carr-Purcell experiment, the dephasing can even be largely suppressed. Secondly, it is shown that the dephasing mechanism is determined by the nuclear spins of the guest molecules as well as those in the host material. A theoretical basis for interpreting the effect of vibronic relaxation on the decay rate of the rotary echo, as observed in parabenzoquinone, is given. Similar experiments in aniline reveal also that in this molecule, two close-lying triplet states exist, which is attributed to an inversion vibration analogous to the well-known example in ammonia
International Nuclear Information System (INIS)
Baktash, C.; Halper, M.L.; Garcia Bermudez, G.J.
1989-01-01
As recent theoretical calculations that predicted the onset of superdeformation in the A ≅ 80 region, the 52 Cr( 34 S,2p2n) reaction at 130 MeV beam energy was employed to populate the high-spin states in 82 Sr. The detection system consisted of the ORNL Compton-Suppression Spectrometer System (18 Ge detectors), the Spin Spectrometer, and the 4 φ CsI Dwarf Ball of Washington University. Off-line analysis of the proton-gated data resulted in nearly 170 million Ge-Ge pairs, which were mostly due to the 2p2n channel. A decay scheme extending to spin I=27h has been established. No strong evidence for the presence of superdeformed states in 82 Sr was found in a preliminary analysis of the data. (Author) [es
International Nuclear Information System (INIS)
Bruandet, J.-F.; Berthet, B.; Morand, C.; Gironi, A.; Longequeue, J.-P.; Tsan Ung Chan.
1976-01-01
Yrast levels of 68 Zn have been investigated via measurements of excitation functions and angular distributions of single γ-rays and of γ-γ coincidences. Following the 65 Cu(α,pγ) 68 Zn reaction with α particle energies between 12-21MeV. Spin up to J=8 were assigned to observed states [fr
International Nuclear Information System (INIS)
Bruandet, J.F.; Agard, M.; Giorni, A.; Longequeue, J.P.; Morand, C.; Tsan Ung Chan.
1975-01-01
The structure of 66 Zn has been investigated by studying the yield functions, angular distributions and coincidence relationships of the γ-rays emitted during bombardment of an enriched 64 Ni foil by α particles of medium energy 27MeV. Spins up to 10 h were assigned to observed states [fr
Magnetoresistance through spin-polarized p states
International Nuclear Information System (INIS)
Papanikolaou, Nikos
2003-01-01
We present a theoretical study of the ballistic magnetoresistance in Ni contacts using first-principles, atomistic, electronic structure calculations. In particular we investigate the role of defects in the contact region with the aim of explaining the recently observed spectacular magnetoresistance ratio. Our results predict that the possible presence of spin-polarized oxygen in the contact region could explain conductance changes by an order of magnitude. Electronic transport essentially occurs through spin-polarized oxygen p states, and this mechanism gives a much higher magnetoresistance than that obtained assuming clean atomically sharp domain walls alone
International Nuclear Information System (INIS)
Bakkum, E.L.
1987-01-01
A study of 23 Na via the 22 Ne(p,γ) 23 Na and 23 Na(γ,γ) 23 Na reactions is presented. Only a limited number of resonances has been studied, selected on the basis of strong excitation of the lowest levels of which the spin was unknown. As a result the spins are now known of all levels of 23 Na with excitation energies up to 7 MeV, except for a few high-spin states which are too weakly excited in the decay of the known 22 Ne(p,γ) resonances. The mean lifetimes of the 23 Na levels at 4.43 and 7.89 MeV were found to be 350±70 and 220±17 attoseconds (1 attosecond = 10 -18 seconds) respectively. 97 refs.; 22 figs.; 12 tabs
Bound states in weakly disordered spin ladders
Energy Technology Data Exchange (ETDEWEB)
Arlego, M. [Departamento de Fisica, Universidad Nacional de La Plata, CC 67 (1900) La Plata (Argentina)]. E-mail: arlego@venus.fisica.unlp.edu.ar; Brenig, W. [Institut fuer Theoretische Physik, Technische Universitaet Braunschweig (Germany); Cabra, D.C. [Laboratoire de Physique Theorique, Universite Louis Pasteur Strasbourg (France); Heidrich-Meisner, F. [Institut fuer Theoretische Physik, Technische Universitaet Braunschweig (Germany); Honecker, A. [Institut fuer Theoretische Physik, Technische Universitaet Braunschweig (Germany); Rossini, G. [Departamento de Fisica, Universidad Nacional de La Plata, CC 67 (1900) La Plata (Argentina)
2005-04-30
We study the appearance of bound states in the spin gap of spin-12 ladders induced by weak bond disorder. Starting from the strong-coupling limit, i.e., the limit of weakly coupled dimers, we perform a projection on the single-triplet subspace and derive the position of bound states for the single impurity problem of one modified coupling as well as for small impurity clusters. The case of a finite concentration of impurities is treated with the coherent-potential approximation (CPA) in the strong-coupling limit and compared with numerical results. Further, we analyze the details in the structure of the density of states and relate their origin to the influence of impurity clusters.
Motional spin relaxation in photoexcited triplet states
International Nuclear Information System (INIS)
Harryvan, D.; Faassen, E. van
1997-01-01
Transient EPR experiments were performed on photoexcited spin triplet states of the luminescent dye EOSIN-Y in diluted (order of 1 nMol) frozen propane-1-ol solutions at various temperatures. Photoexcitation was achieved by irradiation with intense, short laser pulses. The details of the spin relaxation, in particular the dependence on time, magnetic field and microwave field strength are all reproduced by a model which computes the total magnetization in a population of photoexcited triplet states undergoing random reorientational motion. Using this model, we estimated the motional correlation times to be around a microsecond. This timescale is two orders of magnitude slower than the phase memory time of the triplets. (author)
Holographic spin networks from tensor network states
Singh, Sukhwinder; McMahon, Nathan A.; Brennen, Gavin K.
2018-01-01
In the holographic correspondence of quantum gravity, a global on-site symmetry at the boundary generally translates to a local gauge symmetry in the bulk. We describe one way how the global boundary on-site symmetries can be gauged within the formalism of the multiscale renormalization ansatz (MERA), in light of the ongoing discussion between tensor networks and holography. We describe how to "lift" the MERA representation of the ground state of a generic one dimensional (1D) local Hamiltonian, which has a global on-site symmetry, to a dual quantum state of a 2D "bulk" lattice on which the symmetry appears gauged. The 2D bulk state decomposes in terms of spin network states, which label a basis in the gauge-invariant sector of the bulk lattice. This decomposition is instrumental to obtain expectation values of gauge-invariant observables in the bulk, and also reveals that the bulk state is generally entangled between the gauge and the remaining ("gravitational") bulk degrees of freedom that are not fixed by the symmetry. We present numerical results for ground states of several 1D critical spin chains to illustrate that the bulk entanglement potentially depends on the central charge of the underlying conformal field theory. We also discuss the possibility of emergent topological order in the bulk using a simple example, and also of emergent symmetries in the nongauge (gravitational) sector in the bulk. More broadly, our holographic model translates the MERA, a tensor network state, to a superposition of spin network states, as they appear in lattice gauge theories in one higher dimension.
Spin State Estimation of Tumbling Small Bodies
Olson, Corwin; Russell, Ryan P.; Bhaskaran, Shyam
2016-06-01
It is expected that a non-trivial percentage of small bodies that future missions may visit are in non-principal axis rotation (i.e. "tumbling"). The primary contribution of this paper is the application of the Extended Kalman Filter (EKF) Simultaneous Localization and Mapping (SLAM) method to estimate the small body spin state, mass, and moments of inertia; the spacecraft position and velocity; and the surface landmark locations. The method uses optical landmark measurements, and an example scenario based on the Rosetta mission is used. The SLAM method proves effective, with order of magnitude decreases in the spacecraft and small body spin state errors after less than a quarter of the comet characterization phase. The SLAM method converges nicely for initial small body angular velocity errors several times larger than the true rates (effectively having no a priori knowledge of the angular velocity). Surface landmark generation and identification are not treated in this work, but significant errors in the initial body-fixed landmark positions are effectively estimated. The algorithm remains effective for a range of different truth spin states, masses, and center of mass offsets that correspond to expected tumbling small bodies throughout the solar system.
Bhattacharyya, Sarmishtha; Chanda, Somen; Bhattacharjee, Tumpa; Basu, Swapan Kumar; Bhowmik, R. K.; Muralithar, S.; Singh, R. P.; Ghugre, S. S.
2004-01-01
The high spin states in the N=80 odd- A141Pm nucleus have been investigated by in-beam γ-spectroscopic techniques following the reaction 133Cs( 12C, 4n) 141Pm at E=65 MeV using a modest γ detector array, consisting of seven Compton-suppressed high purity germanium detectors and a multiplicity ball of 14 bismuth germanate elements. Thirty new γ rays have been assigned to 141Pm on the basis of γ-ray singles and γγ-coincidence data. The level scheme of 141Pm has been extended upto an excitation energy of 5.2 MeV and spin {35}/{2}ℏ and 16 new levels have been proposed. Spin-parity assignments for most of the newly proposed levels have been made on the basis of the deduced directional correlation orientation ratios for strong transitions. The meanlives of a few excited states have been determined from the pulsed beam- γγ coincidence data using the generalised centroid-shift method. The level structure is discussed in the light of known systematics of neighbouring N=80 isotonic nuclei.
International Nuclear Information System (INIS)
Raut, R.; Ganguly, S.; Kshetri, R.; Banerjee, P.; Bhattacharya, S.; Dasmahapatra, B.; Mukherjee, A.; Mukherjee, G.; Sarkar, M. Saha; Goswami, A.; Gangopadhyay, G.; Mukhopadhyay, S.; Krishichayan,; Chakraborty, A.; Ghughre, S. S.; Bhattacharjee, T.; Basu, S. K.
2006-01-01
The high spin states of 143 Sm have been studied by in-beam γ-spectroscopy following the reaction 130 Te( 20 Ne,7n) 143 Sm at E lab =137 MeV, using a Clover detector array. More than 50 new gamma transitions have been placed above the previously known J π =23/2 - , 30 ms isomer at 2795 keV. The level scheme of 143 Sm has been extended up to 12 MeV and spin-parity assignments have been made to most of the newly proposed level. Theoretical calculation with the relativistic mean field approach using blocked BCS method, has been performed. A sequence of levels connected by M1 transitions have been observed at an excitation energy ∼8.6 MeV. The sequence appears to be a magnetic rotational band from systematics
Identification of high-spin states in 235U
International Nuclear Information System (INIS)
Lorenz, A.; Makarenko, V.E.; Chukreev, F.E.
1994-02-01
The results of a 235 U high spin states study are analysed. A new way to assign newly observed gamma ray transitions is proposed. Such assignments deals with low spin parts of the level scheme without introducing high spin level states. (author)
Spin-lattice relaxation of individual solid-state spins
Norambuena, A.; Muñoz, E.; Dinani, H. T.; Jarmola, A.; Maletinsky, P.; Budker, D.; Maze, J. R.
2018-03-01
Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nanosystems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic model to describe the spin-lattice relaxation of individual electronic spins associated to negatively charged nitrogen-vacancy centers in diamond, although our results can be extended to other spin-boson systems. Starting from a general spin-lattice interaction Hamiltonian, we provide a detailed description and solution of the quantum master equation of an electronic spin-one system coupled to a phononic bath in thermal equilibrium. Special attention is given to the dynamics of one-phonon processes below 1 K where our results agree with recent experimental findings and analytically describe the temperature and magnetic-field scaling. At higher temperatures, linear and second-order terms in the interaction Hamiltonian are considered and the temperature scaling is discussed for acoustic and quasilocalized phonons when appropriate. Our results, in addition to confirming a T5 temperature dependence of the longitudinal relaxation rate at higher temperatures, in agreement with experimental observations, provide a theoretical background for modeling the spin-lattice relaxation at a wide range of temperatures where different temperature scalings might be expected.
Spin-polarized spin-orbit-split quantum-well states in a metal film
Energy Technology Data Exchange (ETDEWEB)
Varykhalov, Andrei; Sanchez-Barriga, Jaime; Gudat, Wolfgang; Eberhardt, Wolfgang; Rader, Oliver [BESSY Berlin (Germany); Shikin, Alexander M. [St. Petersburg State University (Russian Federation)
2008-07-01
Elements with high atomic number Z lead to a large spin-orbit coupling. Such materials can be used to create spin-polarized electronic states without the presence of a ferromagnet or an external magnetic field if the solid exhibits an inversion asymmetry. We create large spin-orbit splittings using a tungsten crystal as substrate and break the structural inversion symmetry through deposition of a gold quantum film. Using spin- and angle-resolved photoelectron spectroscopy, it is demonstrated that quantum-well states forming in the gold film are spin-orbit split and spin polarized up to a thickness of at least 10 atomic layers. This is a considerable progress as compared to the current literature which reports spin-orbit split states at metal surfaces which are either pure or covered by at most a monoatomic layer of adsorbates.
Spin state determination using Stern-Gerlach device
International Nuclear Information System (INIS)
Shirokov, M.I.
1996-01-01
The well-known Stern-Gerlach device is proposed here for determination of a particle spin state instead of using it for measurement of spin observables. It is shown that measurement of particle momentum distributions (before and after the action of the device magnetic field) allows one to determine the particle initial spin state in the case of an arbitrary spin value. It is demonstrated that one cannot use for this purpose the usual treatment of the Stern-Gerlach experiment based on the entanglement of spin and spatial states. 11 refs
Yrast and high spin states in 22Ne
International Nuclear Information System (INIS)
Szanto, E.M.; Toledo, A.S. de
1982-08-01
High spin states in 22 Ne have been investigated by the reactions 11 B( 13 C,d) 22 Ne and 13 C( 11 B,d) 22 Ne up to E* approximately=19 MeV. Yrast states were observed at 11.02 MeV (8 + ) and 15.46 MeV (10 + ) excitation energy. A backbending in 22 Ne is observed around spin 8 + . The location of high spin states I [pt
Quantum communication and state transfer in spin chains
International Nuclear Information System (INIS)
Van der Jeugt, Joris
2011-01-01
We investigate the time evolution of a single spin excitation state in certain linear spin chains, as a model for quantum communication. We consider first the simplest possible spin chain, where the spin chain data (the nearest neighbour interaction strengths and the magnetic field strengths) are constant throughout the chain. The time evolution of a single spin state is determined, and this time evolution is illustrated by means of an animation. Some years ago it was discovered that when the spin chain data are of a special form so-called perfect state transfer takes place. These special spin chain data can be linked to the Jacobi matrix entries of Krawtchouk polynomials or dual Hahn polynomials. We discuss here the case related to Krawtchouk polynomials, and illustrate the possibility of perfect state transfer by an animation showing the time evolution of the spin chain from an initial single spin state. Very recently, these ideas were extended to discrete orthogonal polynomials of q-hypergeometric type. Here, a remarkable result is a new analytic model where perfect state transfer is achieved: this is when the spin chain data are related to the Jacobi matrix of q-Krawtchouk polynomials. This case is discussed here, and again illustrated by means of an animation.
Ground states of a spin-boson model
International Nuclear Information System (INIS)
Amann, A.
1991-01-01
Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined
Formation of Irreversible H-bonds in Cellulose Materials
Umesh P. Agarwal; Sally A. Ralph; Rick S. Reiner; Nicole M. Stark
2015-01-01
Understanding of formation of irreversible Hbonds in cellulose is important in a number of fields. For example, fields as diverse as pulp and paper and enzymatic saccharification of cellulose are affected. In the present investigation, the phenomenon of formation of irreversible H-bonds is studied in a variety of celluloses and under two different drying conditions....
International Nuclear Information System (INIS)
Sage, Alan G.; Oliver, Thomas A. A.; King, Graeme A.; Murdock, Daniel; Harvey, Jeremy N.; Ashfold, Michael N. R.
2013-01-01
The wavelength dependences of C–Y and O–H bond fission following ultraviolet photoexcitation of 4-halophenols (4-YPhOH) have been investigated using a combination of velocity map imaging, H Rydberg atom photofragment translational spectroscopy, and high level spin-orbit resolved electronic structure calculations, revealing a systematic evolution in fragmentation behaviour across the series Y = I, Br, Cl (and F). All undergo O–H bond fission following excitation at wavelengths λ≲ 240 nm, on repulsive ((n/π)σ*) potential energy surfaces (PESs), yielding fast H atoms with mean kinetic energies ∼11 000 cm −1 . For Y = I and Br, this process occurs in competition with prompt C–I and C–Br bond cleavage on another (n/π)σ* PES, but no Cl/Cl* products unambiguously attributable to one photon induced C–Cl bond fission are observed from 4-ClPhOH. Differences in fragmentation behaviour at longer excitation wavelengths are more marked. Prompt C–I bond fission is observed following excitation of 4-IPhOH at all λ≤ 330 nm; the wavelength dependent trends in I/I* product branching ratio, kinetic energy release, and recoil anisotropy suggest that (with regard to C–I bond fission) 4-IPhOH behaves like a mildly perturbed iodobenzene. Br atoms are observed when exciting 4-BrPhOH at long wavelengths also, but their velocity distributions suggest that dissociation occurs after internal conversion to the ground state. O–H bond fission, by tunnelling (as in phenol), is observed only in the cases of 4-FPhOH and, more weakly, 4-ClPhOH. These observed differences in behaviour can be understood given due recognition of (i) the differences in the vertical excitation energies of the C–Y centred (n/π)σ* potentials across the series Y = I < Br < Cl and the concomitant reduction in C–Y bond strength, cf. that of the rival O–H bond, and (ii) the much increased spin-orbit coupling in, particularly, 4-IPhOH. The present results provide (another) reminder of the
Sage, Alan G; Oliver, Thomas A A; King, Graeme A; Murdock, Daniel; Harvey, Jeremy N; Ashfold, Michael N R
2013-04-28
The wavelength dependences of C-Y and O-H bond fission following ultraviolet photoexcitation of 4-halophenols (4-YPhOH) have been investigated using a combination of velocity map imaging, H Rydberg atom photofragment translational spectroscopy, and high level spin-orbit resolved electronic structure calculations, revealing a systematic evolution in fragmentation behaviour across the series Y = I, Br, Cl (and F). All undergo O-H bond fission following excitation at wavelengths λ ≲ 240 nm, on repulsive ((n∕π)σ∗) potential energy surfaces (PESs), yielding fast H atoms with mean kinetic energies ∼11,000 cm(-1). For Y = I and Br, this process occurs in competition with prompt C-I and C-Br bond cleavage on another (n∕π)σ∗ PES, but no Cl∕Cl∗ products unambiguously attributable to one photon induced C-Cl bond fission are observed from 4-ClPhOH. Differences in fragmentation behaviour at longer excitation wavelengths are more marked. Prompt C-I bond fission is observed following excitation of 4-IPhOH at all λ ≤ 330 nm; the wavelength dependent trends in I∕I∗ product branching ratio, kinetic energy release, and recoil anisotropy suggest that (with regard to C-I bond fission) 4-IPhOH behaves like a mildly perturbed iodobenzene. Br atoms are observed when exciting 4-BrPhOH at long wavelengths also, but their velocity distributions suggest that dissociation occurs after internal conversion to the ground state. O-H bond fission, by tunnelling (as in phenol), is observed only in the cases of 4-FPhOH and, more weakly, 4-ClPhOH. These observed differences in behaviour can be understood given due recognition of (i) the differences in the vertical excitation energies of the C-Y centred (n∕π)σ∗ potentials across the series Y = I bond strength, cf. that of the rival O-H bond, and (ii) the much increased spin-orbit coupling in, particularly, 4-IPhOH. The present results provide (another) reminder of the risks inherent in extrapolating photochemical
Spin relaxation of iron in mixed state hemoproteins
International Nuclear Information System (INIS)
Wajnberg, E.; Kalinowski, H.J.; Bemski, G.; Helman, J.S.
1984-01-01
In pure states hemoproteins the relaxation of iron depends on its spin state. It is found that in both mixed state met-hemoglobin and met-myoglobin, the low and high spin states relax through an Orbach-like process. Also, very short (approx. 1 ns) and temperature independent transverse relaxation times T 2 were estimated. This peculiar behaviour of the relaxation may result from the unusual electronic structure of mixed state hemoproteins that allows thermal equilibrium and interconversion of the spin states. (Author) [pt
Spin polarized states in strongly asymmetric nuclear matter
International Nuclear Information System (INIS)
Isayev, A.A.; Yang, J.
2004-01-01
The possibility of appearance of spin polarized states in strongly asymmetric nuclear matter is analyzed within the framework of a Fermi liquid theory with the Skyrme effective interaction. The zero temperature dependence of the neutron and proton spin polarization parameters as functions of density is found for SLy4 and SLy5 effective forces. It is shown that at some critical density strongly asymmetric nuclear matter undergoes a phase transition to the state with the oppositely directed spins of neutrons and protons while the state with the same direction of spins does not appear. In comparison with neutron matter, even small admixture of protons strongly decreases the threshold density of spin instability. It is clarified that protons become totally polarized within a very narrow density domain while the density profile of the neutron spin polarization parameter is characterized by the appearance of long tails near the transition density
Spin dynamics in tunneling decay of a metastable state
Ban, Yue; Sherman, E. Ya.
2012-01-01
We analyze spin dynamics in the tunneling decay of a metastable localized state in the presence of spin-orbit coupling. We find that the spin polarization at short time scales is affected by the initial state while at long time scales both the probability- and the spin density exhibit diffraction-in-time phenomenon. We find that in addition to the tunneling time the tunneling in general can be characterized by a new parameter, the tunneling length. Although the tunneling length is independent...
Spin helical states and spin transport of the line defect in silicene lattice
Energy Technology Data Exchange (ETDEWEB)
Yang, Mou; Chen, Dong-Hai; Wang, Rui-Qiang [Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Bai, Yan-Kui, E-mail: ykbai@semi.ac.cn [College of Physical Science and Information Engineering and Hebei Advance Thin Films Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024 (China)
2015-02-06
We investigated the electronic structure of a silicene-like lattice with a line defect under the consideration of spin–orbit coupling. In the bulk energy gap, there are defect related bands corresponding to spin helical states localized beside the defect line: spin-up electrons flow forward on one side near the line defect and move backward on the other side, and vice versa for spin-down electrons. When the system is subjected to random distribution of spin-flipping scatterers, electrons suffer much less spin-flipped scattering when they transport along the line defect than in the bulk. An electric gate above the line defect can tune the spin-flipped transmission, which makes the line defect as a spin-controllable waveguide. - Highlights: • Band structure of silicene with a line defect. • Spin helical states around the line defect and their probability distribution features. • Spin transport along the line defect and that in the bulk silicene.
Scamp, Ryan J; Jirak, James G; Dolan, Nicholas S; Guzei, Ilia A; Schomaker, Jennifer M
2016-06-17
The discovery of transition metal complexes capable of promoting general, catalyst-controlled and selective carbon-hydrogen (C-H) bond amination of activated secondary C-H bonds over tertiary alkyl C(sp(3))-H bonds is challenging, as substrate control often dominates when reactive nitrene intermediates are involved. In this letter, we report the design of a new silver complex, [(Py5Me2)AgOTf]2, that displays general and good-to-excellent selectivity for nitrene insertion into propargylic, benzylic, and allylic C-H bonds over tertiary alkyl C(sp(3))-H bonds.
Knitting distributed cluster-state ladders with spin chains
Energy Technology Data Exchange (ETDEWEB)
Ronke, R.; D' Amico, I. [Department of Physics, University of York, York YO10 5DD, United Kingdom. (United Kingdom); Spiller, T. P. [School of Physics and Astronomy, E C Stoner Building, University of Leeds, Leeds, LS2 9JT (United Kingdom)
2011-09-15
Recently there has been much study on the application of spin chains to quantum state transfer and communication. Here we discuss the utilization of spin chains (set up for perfect quantum state transfer) for the knitting of distributed cluster-state structures, between spin qubits repeatedly injected and extracted at the ends of the chain. The cluster states emerge from the natural evolution of the system across different excitation number sectors. We discuss the decohering effects of errors in the injection and extraction process as well as the effects of fabrication and random errors.
Knitting distributed cluster-state ladders with spin chains
International Nuclear Information System (INIS)
Ronke, R.; D'Amico, I.; Spiller, T. P.
2011-01-01
Recently there has been much study on the application of spin chains to quantum state transfer and communication. Here we discuss the utilization of spin chains (set up for perfect quantum state transfer) for the knitting of distributed cluster-state structures, between spin qubits repeatedly injected and extracted at the ends of the chain. The cluster states emerge from the natural evolution of the system across different excitation number sectors. We discuss the decohering effects of errors in the injection and extraction process as well as the effects of fabrication and random errors.
Energy Technology Data Exchange (ETDEWEB)
Pang, Yuan-Ping, E-mail: pang@mayo.edu
2015-03-06
High resolution protein crystal structures resolved with X-ray diffraction data at cryogenic temperature are commonly used as experimental data to refine forcefields and evaluate protein folding simulations. However, it has been unclear hitherto whether the C–H bond lengths in cryogenic protein structures are significantly different from those defined in forcefields to affect protein folding simulations. This article reports the finding that the C–H bonds in high resolution cryogenic protein structures are 10–14% shorter than those defined in current AMBER forcefields, according to 3709 C–H bonds in the cryogenic protein structures with resolutions of 0.62–0.79 Å. Also, 20 all-atom, isothermal–isobaric, 0.5-μs molecular dynamics simulations showed that chignolin folded from a fully-extended backbone formation to the native β-hairpin conformation in the simulations using AMBER forcefield FF12SB at 300 K with an aggregated native state population including standard error of 10 ± 4%. However, the aggregated native state population with standard error reduced to 3 ± 2% in the same simulations except that C–H bonds were shortened by 10–14%. Furthermore, the aggregated native state populations with standard errors increased to 35 ± 3% and 26 ± 3% when using FF12MC, which is based on AMBER forcefield FF99, with and without the shortened C–H bonds, respectively. These results show that the 10–14% bond length differences can significantly affect protein folding simulations and suggest that re-parameterization of C–H bonds according to the cryogenic structures could improve the ability of a forcefield to fold proteins in molecular dynamics simulations. - Highlights: • Cryogenic crystal structures are commonly used in computational studies of proteins. • C–H bonds in the cryogenic structures are shorter than those defined in forcefields. • A survey of 3709 C–H bonds shows that the cryogenic bonds are 10–14% shorter. • The
High-spin states in sd-shell nuclei
International Nuclear Information System (INIS)
Poel, C.J. van der.
1982-01-01
A systematic picture of the structure of high-spin states in the mass range A = 29 - 41 is developed on the basis of experimental results for the nuclei 34 Cl, 38 K and 39 K. It is shown that for 34 Cl the difficulties induced by the relatively low cross section can be overcome. Combination of the data obtained from a γ-γ coincidence experiment with the 24 Mg + 12 C reaction, using the LACSS, and from threshold measurements in the 31 P + α reaction, establishes an unambiguous level scheme. By means of accurate angular-distribution measurements unambiguous spin and parity assignments are made to the high-spin levels. From the results a rather simple shell-model picture for the structure of the high-spin states evolves. Several authors have published experimental work on high-spin states in 39 K, with seriously conflicting conclusions, however, for the spin-parity assignments. The powerful coincidence set-up with the LACSS enables a discrimination between the conflicting results from the previous studies. In this way, unambiguous, model-independent, spin-parity assignments to the high-spin levels are established. Highly selective experimental methods are used to identify the high-spin states of 38 K. It is shown that with a pulsed beam in the reaction 24 Mg + 16 O advantage can be taken of the presence of a long-lived high-spin isomeric level in this nucleus. The gamma-decay of the isomer is extensively studied. With the pulsed beam, also some states above the isomer could be located. The subsequent use of two Compton-suppression spectrometers in a γ-γ coincidence experiment reveals a number of high-spin levels at higher excitation energies. (Auth.)
Foucault's pendulum, a classical analog for the electron spin state
Linck, Rebecca A.
Spin has long been regarded as a fundamentally quantum phenomena that is incapable of being described classically. To bridge the gap and show that aspects of spin's quantum nature can be described classically, this work uses a classical Lagrangian based on the coupled oscillations of Foucault's pendulum as an analog for the electron spin state in an external magnetic field. With this analog it is possible to demonstrate that Foucault's pendulum not only serves as a basis for explaining geometric phase, but is also a basis for reproducing a broad range of behavior from Zeeman-like frequency splitting to precession of the spin state. By demonstrating that unmeasured electron spin states can be fully described in classical terms, this research opens the door to using the tools of classical physics to examine an inherently quantum phenomenon.
Tunnel splitting in biaxial spin models investigated with spin-coherent-state path integrals
International Nuclear Information System (INIS)
Chen Zhide; Liang, J.-Q.; Pu, F.-C.
2003-01-01
Tunnel splitting in biaxial spin models is investigated with a full evaluation of the fluctuation functional integrals of the Euclidean kernel in the framework of spin-coherent-state path integrals which leads to a magnitude of tunnel splitting quantitatively comparable with the numerical results in terms of diagonalization of the Hamilton operator. An additional factor resulted from a global time transformation converting the position-dependent mass to a constant one seems to be equivalent to the semiclassical correction of the Lagrangian proposed by Enz and Schilling. A long standing question whether the spin-coherent-state representation of path integrals can result in an accurate tunnel splitting is therefore resolved
Catalytic alkylation of remote C-H bonds enabled by proton-coupled electron transfer.
Choi, Gilbert J; Zhu, Qilei; Miller, David C; Gu, Carol J; Knowles, Robert R
2016-11-10
Despite advances in hydrogen atom transfer (HAT) catalysis, there are currently no molecular HAT catalysts that are capable of homolysing the strong nitrogen-hydrogen (N-H) bonds of N-alkyl amides. The motivation to develop amide homolysis protocols stems from the utility of the resultant amidyl radicals, which are involved in various synthetically useful transformations, including olefin amination and directed carbon-hydrogen (C-H) bond functionalization. In the latter process-a subset of the classical Hofmann-Löffler-Freytag reaction-amidyl radicals remove hydrogen atoms from unactivated aliphatic C-H bonds. Although powerful, these transformations typically require oxidative N-prefunctionalization of the amide starting materials to achieve efficient amidyl generation. Moreover, because these N-activating groups are often incorporated into the final products, these methods are generally not amenable to the direct construction of carbon-carbon (C-C) bonds. Here we report an approach that overcomes these limitations by homolysing the N-H bonds of N-alkyl amides via proton-coupled electron transfer. In this protocol, an excited-state iridium photocatalyst and a weak phosphate base cooperatively serve to remove both a proton and an electron from an amide substrate in a concerted elementary step. The resultant amidyl radical intermediates are shown to promote subsequent C-H abstraction and radical alkylation steps. This C-H alkylation represents a catalytic variant of the Hofmann-Löffler-Freytag reaction, using simple, unfunctionalized amides to direct the formation of new C-C bonds. Given the prevalence of amides in pharmaceuticals and natural products, we anticipate that this method will simplify the synthesis and structural elaboration of amine-containing targets. Moreover, this study demonstrates that concerted proton-coupled electron transfer can enable homolytic activation of common organic functional groups that are energetically inaccessible using
Foucault's Pendulum, Analog for an Electron Spin State
Linck, Rebecca
2012-11-01
The classical Lagrangian that describes the coupled oscillations of Foucault's pendulum presents an interesting analog to an electron's spin state in an external magnetic field. With a simple modification, this classical Lagrangian yields equations of motion that directly map onto the Schrodinger-Pauli Equation. This analog goes well beyond the geometric phase, reproducing a broad range of behavior from Zeeman-like frequency splitting to precession of the spin state. By demonstrating that unmeasured spin states can be fully described in classical terms, this research opens the door to using the tools of classical physics to examine an inherently quantum phenomenon.
Electron spin exchange of shallow donor muonium states
International Nuclear Information System (INIS)
Senba, Masayoshi
2005-01-01
Shallow donor muonium states with small hyperfine frequencies, recently observed in II-VI semiconductor compounds, have a number of unique features that present both opportunities and challenges in understanding muon spin dynamics in the presence of Heisenberg spin exchange. First, the shallow muonium state in CdSe with hyperfine frequency ω 0 /2π ∼ 0.1 MHz is already in the high field regime even in the earth's magnetic field, where only two precession frequencies are observable by the muon spin rotation (μSR) technique. Second, unlike in the case of more conventional muonium species with a larger hyperfine frequency, the μSR signal of shallow muonium states can be observed even in the transition region, between the slow spin-flip regime and the fast spin-flip regime, where the spin-flip rate and the hyperfine frequency are comparable. The muon spin dynamics in the transition region has not been theoretically explored previously, mainly because normal muonium in vacuum gives no observable signal in this region. Third, in the case of shallow muonium states, the incoherent process defined to be those spin-flip collisions that cause changes in muon spin precession frequencies, becomes crucially important in the transition region, where the incoherent process is entirely negligible in more conventional muonium species. By taking incoherent multiple collisions into account, an analytical expression for the time evolution of the muon spin polarization in Mu is derived, where Mu undergoes repeated spin-flip collisions. Comparisons with Monte Carlo calculations show that the analytical expression obtained in this work can reliably be used to analyse experimental data for shallow donor states not only in the slow spin-flip regime, but also in the transition region up to the onset of the fast regime. The present work confirms a recent experimental finding that, in the transition region, the initial phases of the two precession components of shallow donor states
Ground state properties of a spin chain within Heisenberg model with a single lacking spin site
International Nuclear Information System (INIS)
Mebrouki, M.
2011-01-01
The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.
An Ising spin state explanation for financial asset allocation
Horvath, Philip A.; Roos, Kelly R.; Sinha, Amit
2016-03-01
We build on the developments in the application of statistical mechanics, notably the identity of the spin degree of freedom in the Ising model, to explain asset price dynamics in financial markets with a representative agent. Specifically, we consider the value of an individual spin to represent the proportional holdings in various assets. We use partial moment arguments to identify asymmetric reactions to information and develop an extension of a plunging and dumping model. This unique identification of the spin is a relaxation of the conventional discrete state limitation on an Ising spin to accommodate a new archetype in Ising model-finance applications wherein spin states may take on continuous values, and may evolve in time continuously, or discretely, depending on the values of the partial moments.
International Nuclear Information System (INIS)
Raut, R.; Ganguly, S.; Kshetri, R.; Mukherjee, G.; Mukherjee, A.; Banerjee, P.; Saha Sarkar, M.; Bhattacharya, S.; Goswami, A.; Bhattacharjee, T.; Basu, S.K.; Mukhopadhyaya, S.; Krishichayan; Chakraborty, A.; Gangopadhyay, G.
2004-01-01
Large amount of experimental data has been obtained in the recent past on several Nd (Z=60) and Pm (Z=61) isotopes near N=82 shell closure which exhibits an irregular yrast sequence, typical of a non-spherical shape at low spins. The nucleus 143 Sm (Z=62) with a single neutron hole in the N=82 closed shell was investigated as a part of this proposed study
Entangled states decoherence in coupled molecular spin clusters
Troiani, Filippo; Szallas, Attila; Bellini, Valerio; Affronte, Marco
2010-03-01
Localized electron spins in solid-state systems are widely investigated as potential building blocks of quantum devices and computers. While most efforts in the field have been focused on semiconductor low-dimensional structures, molecular antiferromagnets were recently recognized as alternative implementations of effective few-level spin systems. Heterometallic, Cr-based spin rings behave as effective spin-1/2 systems at low temperature and show long decoherence times [1]; besides, they can be chemically linked and magnetically coupled in a controllable fascion [2]. Here, we theoretically investigate the decoherence of the Bell states in such ring dimers, resulting from hyperfine interactions with nuclear spins. Based on a microscopic description of the molecules [3], we simulate the effect of inhomogeneous broadening, spectral diffusion and electron-nuclear entanglement on the electron-spin coherence, estimating the role of the different nuclei (and of possible chemical substitutions), as well as the effect of simple spin-echo sequences. References: [1] F. Troiani, et al., Phys. Rev. Lett. 94, 207208 (2005). [2] G. A. Timco, S: Carretta, F. Troiani et al., Nature Nanotech. 4, 173 (2009). [3] F. Troiani, V. Bellini, and M. Affronte, Phys. Rev. B 77, 054428 (2008).
Fermionic spin liquid analysis of the paramagnetic state in volborthite
Chern, Li Ern; Schaffer, Robert; Sorn, Sopheak; Kim, Yong Baek
2017-10-01
Recently, thermal Hall effect has been observed in the paramagnetic state of volborthite, which consists of distorted kagome layers with S =1 /2 local moments. Despite the appearance of magnetic order below 1 K , the response to external magnetic field and unusual properties of the paramagnetic state above 1 K suggest possible realization of exotic quantum phases. Motivated by these discoveries, we investigate possible spin liquid phases with fermionic spinon excitations in a nonsymmorphic version of the kagome lattice, which belongs to the two-dimensional crystallographic group p 2 g g . This nonsymmorphic structure is consistent with the spin model obtained in the density functional theory calculation. Using projective symmetry group analysis and fermionic parton mean field theory, we identify twelve distinct Z2 spin liquid states, four of which are found to have correspondence in the eight Schwinger boson spin liquid states we classified earlier. We focus on the four fermionic states with bosonic counterpart and find that the spectrum of their corresponding root U (1 ) states features spinon Fermi surface. The existence of spinon Fermi surface in candidate spin liquid states may offer a possible explanation of the finite thermal Hall conductivity observed in volborthite.
Tuning Interfacial States Using Organic Molecules as Spin Filters
Deloach, Andrew; Wang, Jingying; Papa, Christopher M.; Myahkostupov, Mykhaylo; Castellano, Felix N.; Dougherty, Daniel B.; Jiang, Wei; Liu, Feng
Organic semiconductors are known to have long spin relaxation times which makes them a good candidate for spintronics. However, an issue with these materials is that at metal-organic interfaces there is a conductivity mismatch problem that suppresses spin injection. To overcome this, orbital mixing at the interface can be tuned with an organic spacer layer to promote the formation of spin polarized interface states. These states act as a ``spin filters'' and have been proposed as an explanation for the large tunneling magnetoresistance seen in devices using tris-(8-hydroxyquinolate)-aluminum(Alq3). Here, we show that the spin polarized interface states can be tuned from metallic to resistive by subtle changes in molecular orbitals. This is done using spin polarized scanning tunneling microscopy with three different tris-(8-hydroxyquinolate) compounds: aluminum, chromium, and iron. Differences in d-orbital mixing results in different mechanisms of interfacial coupling, giving rise to metallic or resistive interface states. Supported by the U.S. DoE award No. DE-SC0010324.
Comments on spin operators and spin-polarization states of 2+1 fermions
Energy Technology Data Exchange (ETDEWEB)
Gavrilov, S.P.; Tomazelli, J.L. [Departamento Fisica e Quimica, UNESP, Campus de Guaratingueta (Brazil); Gitman, D.M. [Universidade de Sao Paulo, Instituto de Fisica, Caixa Postal 66318-CEP, Sao Paulo, S.P. (Brazil)
2005-02-01
In this brief article we discuss spin-polarization operators and spin-polarization states of 2+1 massive Dirac fermions and find a convenient representation by the help of 4-spinors for their description. We stress that in particular the use of such a representation allows us to introduce the conserved covariant spin operator in the 2+1 field theory. Another advantage of this representation is related to the pseudoclassical limit of the theory. Indeed, quantization of the pseudoclassical model of a spinning particle in 2+1 dimensions leads to the 4-spinor representation as the adequate realization of the operator algebra, where the corresponding operator of a first-class constraint, which cannot be gauged out by imposing the gauge condition, is just the covariant operator previously introduced in the quantum theory. (orig.)
International Nuclear Information System (INIS)
Wang Chuan; Zhang Yong; Jin Guangsheng
2011-01-01
We present an entanglement purification protocol and an entanglement concentration protocol for electron-spin entangled states, resorting to quantum-dot spin and optical-microcavity-coupled systems. The parity-check gates (PCGs) constructed by the cavity-spin-coupling system provide a different method for the entanglement purification of electron-spin entangled states. This protocol can efficiently purify an electron ensemble in a mixed entangled state. The PCGs can also concentrate electron-spin pairs in less-entangled pure states efficiently. The proposed methods are more flexible as only single-photon detection and single-electron detection are needed.
Sage, Alan G.; Oliver, Thomas A. A.; King, Graeme A.; Murdock, Daniel; Harvey, Jeremy N.; Ashfold, Michael N. R.
2013-04-01
The wavelength dependences of C-Y and O-H bond fission following ultraviolet photoexcitation of 4-halophenols (4-YPhOH) have been investigated using a combination of velocity map imaging, H Rydberg atom photofragment translational spectroscopy, and high level spin-orbit resolved electronic structure calculations, revealing a systematic evolution in fragmentation behaviour across the series Y = I, Br, Cl (and F). All undergo O-H bond fission following excitation at wavelengths λ ≲ 240 nm, on repulsive ((n/π)σ*) potential energy surfaces (PESs), yielding fast H atoms with mean kinetic energies ˜11 000 cm-1. For Y = I and Br, this process occurs in competition with prompt C-I and C-Br bond cleavage on another (n/π)σ* PES, but no Cl/Cl* products unambiguously attributable to one photon induced C-Cl bond fission are observed from 4-ClPhOH. Differences in fragmentation behaviour at longer excitation wavelengths are more marked. Prompt C-I bond fission is observed following excitation of 4-IPhOH at all λ ≤ 330 nm; the wavelength dependent trends in I/I* product branching ratio, kinetic energy release, and recoil anisotropy suggest that (with regard to C-I bond fission) 4-IPhOH behaves like a mildly perturbed iodobenzene. Br atoms are observed when exciting 4-BrPhOH at long wavelengths also, but their velocity distributions suggest that dissociation occurs after internal conversion to the ground state. O-H bond fission, by tunnelling (as in phenol), is observed only in the cases of 4-FPhOH and, more weakly, 4-ClPhOH. These observed differences in behaviour can be understood given due recognition of (i) the differences in the vertical excitation energies of the C-Y centred (n/π)σ* potentials across the series Y = I increased spin-orbit coupling in, particularly, 4-IPhOH. The present results provide (another) reminder of the risks inherent in extrapolating photochemical behaviour measured for one molecule at one wavelength to other (related) molecules and to
High spin states and Yrast isomers in 211Rn
International Nuclear Information System (INIS)
Poletti, A.R.; Dracoulis, G.D.; Fahlander, C.; Morrison, I.
1981-01-01
Excited states in 211 Rn with spins up to 53/2 have been identified using (HI,xn) reactions and γ-ray techniques. A shell model calculation can reproduce the ordering of the yrast sequence up to spin 41/2 - . Several yrast isomers have been identified. Enhanced E3 transitions are observed and their systematic occurrence in this region discussed. The influence of the neutron hole, and possible core excitations on the effective moment of inertia are also pointed out
High spin states and yrast isomers in 211Rn
International Nuclear Information System (INIS)
Poletti, A.R.; Dracoulis, G.D.; Fahlander, C.; Morrison, I.
1980-12-01
Excited states in 211 Rn with spins up to 53/2 have been identified using (HI,xn) reactions and γ-ray techniques. A shell model calculation can reproduce the ordering of the yrast sequence up to spin 41/2. Several yrast isomers have been identified. Enhanced E3 transitions are observed and their systematic occurrence in this region discussed. The influence of the neutron hole, and possible core excitations on the effective moment of inertia are also pointed out
Distinction of nuclear spin states with the scanning tunneling microscope.
Natterer, Fabian Donat; Patthey, François; Brune, Harald
2013-10-25
We demonstrate rotational excitation spectroscopy with the scanning tunneling microscope for physisorbed H(2) and its isotopes HD and D(2). The observed excitation energies are very close to the gas phase values and show the expected scaling with the moment of inertia. Since these energies are characteristic for the molecular nuclear spin states we are able to identify the para and ortho species of hydrogen and deuterium, respectively. We thereby demonstrate nuclear spin sensitivity with unprecedented spatial resolution.
Stability of global entanglement in thermal states of spin chains
International Nuclear Information System (INIS)
Brennen, Gavin K.; Bullock, Stephen S.
2004-01-01
We investigate the entanglement properties of a one-dimensional chain of qubits coupled via nearest-neighbor spin-spin interactions. The entanglement measure used is the n-concurrence, which is distinct from other measures on spin chains such as bipartite entanglement in that it can quantify 'global' entanglement across the spin chain. Specifically, it computes the overlap of a quantum state with its time-reversed state. As such, this measure is well suited to study ground states of spin-chain Hamiltonians that are intrinsically time-reversal-symmetric. We study the robustness of n-concurrence of ground states when the interaction is subject to a time-reversal antisymmetric magnetic field perturbation. The n-concurrence in the ground state of the isotropic XX model is computed and it is shown that there is a critical magnetic field strength at which the entanglement experiences a jump discontinuity from the maximum value to zero. The n-concurrence for thermal mixed states is derived and a threshold temperature is computed below which the system has nonzero entanglement
Physics of high spin nuclear states
Energy Technology Data Exchange (ETDEWEB)
Wyss, R [Joint Inst. for Heavy Ion Research, Oak Ridge, TN (United States); [MSI, Frescativ, Stockholm (Sweden)
1992-08-01
High spin physics is a vast topic addressing the variety of nuclear excitation modes. In the present paper, some general aspects related to recent highlights of nuclear spectroscopy are discussed. The relation between signature splitting and shape changes in the unique parity orbitals is elucidated. The relevance of the Pseudo SU(3) symmetry in the understanding of rotational band structure is addressed. Specific features of rotational bands of intruder configurations are viewed as a probe of the neutron-proton interaction. (author). 36 refs., 5 figs.
International Nuclear Information System (INIS)
Tsan Ung Chan; Agard, M.; Bruandet, J.F.; Giorni, A.; Glasser, F.; Longequeue, J.P.; Morand, C.
1977-06-01
The 62 Cu nucleus has been studied via the reactions 60 Ni(α,pnγ), 63 Cu(p,pnγ), 52 Cr( 14 N,2p2nγ) using different in beam γ-spectroscopy techniques. The intensity of the principal γ-lines observed in different reactions leading to the 62 Cu has been compared. A brief discussion is made in terms of the independent particle model. A level scheme including levels with spin up to 9 + is proposed [fr
Gong, Liang; Xing, Li-Juan; Xu, Tong; Zhu, Xue-Ping; Zhou, Wen; Kang, Ning; Wang, Bin
2014-09-14
An oxidative olefination reaction between aliphatic primary amines and benzylic sp(3) C-H bonds has been achieved using N-bromosuccinimide as catalyst and tert-butyl hydroperoxide as oxidant. The olefination proceeds under mild metal-free conditions through direct deamination and benzylic C-H bond activation, and provides easy access to biologically active 2-styrylquinolines with (E)-configuration.
Si-H bond dynamics in hydrogenated amorphous silicon
Scharff, R. Jason; McGrane, Shawn D.
2007-08-01
The ultrafast structural dynamics of the Si-H bond in the rigid solvent environment of an amorphous silicon thin film is investigated using two-dimensional infrared four-wave mixing techniques. The two-dimensional infrared (2DIR) vibrational correlation spectrum resolves the homogeneous line shapes ( 4ps waiting times. The Si-H stretching mode anharmonic shift is determined to be 84cm-1 and decreases slightly with vibrational frequency. The 1→2 linewidth increases with vibrational frequency. Frequency dependent vibrational population times measured by transient grating spectroscopy are also reported. The narrow homogeneous line shape, large inhomogeneous broadening, and lack of spectral diffusion reported here present the ideal backdrop for using a 2DIR probe following electronic pumping to measure the transient structural dynamics implicated in the Staebler-Wronski degradation [Appl. Phys. Lett. 31, 292 (1977)] in a-Si:H based solar cells.
Negativity of Two-Qubit System Through Spin Coherent States
International Nuclear Information System (INIS)
Berrada, K.; El Baz, M.; Hassouni, Y.; Eleuch, H.
2009-12-01
Using the negativity, we express and analyze the entanglement of two-qubit nonorthogonal pure states through the spin coherent states. We formulate this measure in terms of the amplitudes of coherent states and we give the conditions for the minimal and the maximal entanglement. We generalize this formalism to the case of a class of mixed states and show that the negativity is also a function of probabilities. (author)
Ingle, Rebecca A; Karsili, Tolga N V; Dennis, Gregg J; Staniforth, Michael; Stavros, Vasilios G; Ashfold, Michael N R
2016-04-28
H atom loss following near ultraviolet photoexcitation of gas phase 2-thiophenethiol molecules has been studied experimentally, by photofragment translational spectroscopy (PTS) methods, and computationally, by ab initio electronic structure calculations. The long wavelength (277.5 ≥ λ(phot) ≥ 240 nm) PTS data are consistent with S-H bond fission after population of the first (1)πσ* state. The partner thiophenethiyl (R) radicals are formed predominantly in their first excited Ã(2)A' state, but assignment of a weak signal attributable to H + R(X˜(2)A'') products allows determination of the S-H bond strength, D0 = 27,800 ± 100 cm(-1) and the Ã-X˜ state splitting in the thiophenethiyl radical (ΔE = 3580 ± 100 cm(-1)). The deduced population inversion between the Ã and X˜ states of the radical reflects the non-planar ground state geometry (wherein the S-H bond is directed near orthogonal to the ring plane) which, post-photoexcitation, is unable to planarise sufficiently prior to bond fission. This dictates that the dissociating molecules follow the adiabatic fragmentation pathway to electronically excited radical products. π* ← π absorption dominates at shorter excitation wavelengths. Coupling to the same (1)πσ* potential energy surface (PES) remains the dominant dissociation route, but a minor yield of H atoms attributable to a rival fragmentation pathway is identified. These products are deduced to arise via unimolecular decay following internal conversion to the ground (S0) state PES via a conical intersection accessed by intra-ring C-S bond extension. The measured translational energy disposal shows a more striking change once λ(phot) ≤ 220 nm. Once again, however, the dominant decay pathway is deduced to be S-H bond fission following coupling to the (1)πσ* PES but, in this case, many of the evolving molecules are deduced to have sufficiently near-planar geometries to allow passage through the conical intersection at extended S-H bond
Generalized Spin Coherent States: Construction and Some Physical Properties
International Nuclear Information System (INIS)
Berrada, K.; El Baz, M.; Hassouni, Y.
2009-12-01
A generalized deformation of the su(2) algebra and a scheme for constructing associated spin coherent states is developed. The problem of resolving the unity operator in terms of these states is addressed and solved for some particular cases. The construction is carried using a deformation of Holstein-Primakoff realization of the su(2) algebra. The physical properties of these states is studied through the calculation of Mandel's parameter. (author)
International Nuclear Information System (INIS)
Gupta, S.L.; Pancholi, S.C.; Juneja, P.; Mehta, D.; Kumar, A.; Bhowmik, R.K.; Muralithar, S.; Rodrigues, G.; Singh, R.P.
1997-01-01
An experimental investigation of the odd-odd 162 Lu nucleus, following the 148 Sm( 19 F,5n) reaction at beam energy E lab =112MeV, has been performed through in-beam gamma-ray spectroscopy. It revealed three signature-split bands. The yrast band based on πh 11/2 circle-times νi 13/2 configuration exhibits anomalous signature splitting (the unfavored signature Routhian lying lower than the favored one) whose magnitude Δe ' ∼25keV, is considerably reduced in contrast to sizable normal signature splitting Δe ' ∼125 and 60 keV observed in the yrast πh 11/2 bands of the neighboring odd-A 161,163 Lu nuclei, respectively. The signature inversion in this band occurs at spin ∼20ℎ (frequency=0.37MeV). The second signature-split band, observed above the band crossing associated with the alignment of a pair of i 13/2 quasineutrons, is a band based on the four-quasiparticle [πh 11/2 [523]7/2 - times νh 9/2 [521]3/2 - times(νi 13/2 ) 2 ], i.e., EABA p (B p ), configuration. The third signature-split band is also likely to be a four-quasiparticle band with configuration similar to the second band but involving F quasineutron, i.e., FABA p (B p ). The experimental results are discussed in comparison with the existing data in the neighboring nuclei and in the framework of the cranking shell model. copyright 1997 The American Physical Society
International Nuclear Information System (INIS)
Bisoi, Abhijit; Ray, S.; Kshetri, R.
2013-01-01
Nuclei in the neighbourhood of doubly closed 40 Ca usually exhibit characteristics of single particle excitations. The ground state and low lying excited states of several nuclei in this mass region have been reproduced by using untruncated shell model calculation over the sd space. In the present work, 33 S has been populated through heavy-ion fusion evaporation reaction and the level scheme has been extended
3 QP plus rotor model and high spin states
International Nuclear Information System (INIS)
Mathur, Tripti
1995-01-01
Nuclear models are approximate methods to describe certain properties of a large number of nuclei. In this paper details of 3 QP (three quasi particle) plus rotor model and high spin state are discussed. The band head energies for the 3 QP rotational bands for 157 Ho and 159 Tm are also given. 5 refs., 8 figs
High spin states in the f-p shell
International Nuclear Information System (INIS)
Delaunay, J.
1975-01-01
The high spin states (HSS) in Fe, Co, Ni (Z=26,27,28) isotopes exhibit features characteristics of soft or transition nuclei, 56 Fe being as well deformed prolate nucleus and the Ni isotopes often throught of as spherical. The methodology used to identify these HSS is the so called DCO (directional correlation of oriented nuclei) or ratio method which, by combining the angular distribution data plus one point of a triple γ-γ correlation in an asymmetric geometry, gives result that is found equivalent to a complete angular correlation to assign spin and mixing ratios. Some results collected with this methodology are presented [fr
Backbending in high spin states of 80Kr
International Nuclear Information System (INIS)
Kaushik, M.; Saxena, G.
2014-01-01
The study of high-spin states in Kr isotopes near A = 80 region has attracted a considerable interest in recent years. A variety of shapes, shape coexistence as well as backbending phenomenon have been studied in the many of Kr isotopes. In the case of 80 Kr, the high spin structure has been studied by Doring et al. rather extensively and has provided considerable insight into the structure of f-p-g shell nuclei and the competition between single-particle and collective degrees of freedom. Backbending phenomenon is reported in 80 Kr at ω = 0.5 MeV
Controlled quantum-state transfer in a spin chain
International Nuclear Information System (INIS)
Gong, Jiangbin; Brumer, Paul
2007-01-01
Control of the transfer of quantum information encoded in quantum wave packets moving along a spin chain is demonstrated. Specifically, based on a relationship with control in a paradigm of quantum chaos, it is shown that wave packets with slow dispersion can automatically emerge from a class of initial superposition states involving only a few spins, and that arbitrary unspecified traveling wave packets can be nondestructively stopped and later relaunched with perfection. The results establish an interesting application of quantum chaos studies in quantum information science
Unresolved gamma rays from high-spin states
International Nuclear Information System (INIS)
Stephens, F.S.
1985-08-01
The γ-rays which are emitted from the highest spin states in nuclei cannot be resolved using present techniques. Nevertheless, methods are being developed to study nuclear structures in this spin range. For example, coincidence data has been used in the study of superdeformations and moments of inertia. While the general properties of these correlation plots are in accord with present expectations, there are several puzzling features of the data which require more study. One unresolved aspect concerns γ-ray energy spreads in a given decay pathway. In addition, higher-order correlation methods are in various stages of inception. 15 refs., 16 figs
Superconductivity in the background of disordered flux state of spins
International Nuclear Information System (INIS)
Feng Shiping; Guo Rui; Han Fei
1992-01-01
The phase diagram of the copper oxide materials with the antiferromagnetic and the superconducting properties as a function of doping δ is obtained in the framework of the t-J model by using the Schwinger boson-slave fermion theory. The results show that the spiral order of spins competes and coexists with superconductivity for small doping δ. For large doping δ, superconductivity appears, which may be caused by the occurrence of a disordered flux state of spins. The phase diagram suggests a strong relationship between antiferromagnetism and superconductivity. (orig.)
International Nuclear Information System (INIS)
Deo, A.Y.; Palit, R.; Naik, Z.; Joshi, P.K.; Mazumdar, I.; Jain, H.C.; Sihotra, S.; Kumar, S.; Basu, Kausik; Chakrabarti, R.; Kshetri, R.
2007-01-01
Systematic study of isotopes to understand evolution of magnetic rotation bands from single particle states, with increasing neutron number, and subsequent interplay between the shears mechanism and collective rotation have not been understood properly. In the following, we present experimental work done in order to address the above aspects through the study of 106 In
High spin states and backbending in the light tungsten isotopes
International Nuclear Information System (INIS)
Walker, P.M.; Dracoulis, G.D.; Johnston, A.; Leigh, J.R.; Slocombe, M.G.; Wright, I.F.
1976-09-01
High spin states in 172 W, 174 W, 175 W and 176 W have been studied with ( 16 O,xn) reactions. The ground state bands in 174 W and 176 W backbend in contrast to the more regular gsb in the N = 98 nucleus 172 W. This behaviour and the anomalies in the odd nucleus 175 W are discussed in terms of the influence of neutrons on backbending. (author)
Topological Phases in Graphene Nanoribbons: Junction States, Spin Centers, and Quantum Spin Chains
Cao, Ting; Zhao, Fangzhou; Louie, Steven G.
2017-08-01
We show that semiconducting graphene nanoribbons (GNRs) of different width, edge, and end termination (synthesizable from molecular precursors with atomic precision) belong to different electronic topological classes. The topological phase of GNRs is protected by spatial symmetries and dictated by the terminating unit cell. We have derived explicit formulas for their topological invariants and shown that localized junction states developed between two GNRs of distinct topology may be tuned by lateral junction geometry. The topology of a GNR can be further modified by dopants, such as a periodic array of boron atoms. In a superlattice consisting of segments of doped and pristine GNRs, the junction states are stable spin centers, forming a Heisenberg antiferromagnetic spin 1 /2 chain with tunable exchange interaction. The discoveries here not only are of scientific interest for studies of quasi-one-dimensional systems, but also open a new path for design principles of future GNR-based devices through their topological characters.
Rigorous decoupling between edge states in frustrated spin chains and ladders
Chepiga, Natalia; Mila, Frédéric
2018-05-01
We investigate the occurrence of exact zero modes in one-dimensional quantum magnets of finite length that possess edge states. Building on conclusions first reached in the context of the spin-1/2 X Y chain in a field and then for the spin-1 J1-J2 Heisenberg model, we show that the development of incommensurate correlations in the bulk invariably leads to oscillations in the sign of the coupling between edge states, and hence to exact zero energy modes at the crossing points where the coupling between the edge states rigorously vanishes. This is true regardless of the origin of the frustration (e.g., next-nearest-neighbor coupling or biquadratic coupling for the spin-1 chain), of the value of the bulk spin (we report on spin-1/2, spin-1, and spin-2 examples), and of the value of the edge-state emergent spin (spin-1/2 or spin-1).
Very high-spin states in nuclei
International Nuclear Information System (INIS)
Diamond, R.M.
1977-03-01
The continuum γ-ray spectrum following emission in a (HI,xn) reaction consists of a high-energy tail, the statistical cascade, and a lower-energy bump, the yrast cascade, which contains most of the intensity and consists mostly of stretched E2 transitions. Thus, a good approximation to the average angular momentum carried by the γ-ray is 2Nsub(γ). Under favourable conditions, effective moments of inertia can be deduced for states up to the top of the γ-ray cascade. The maximum angular momentum in the cascades is probably limited by α-emission for nuclei with A 150. (Author)
Singletons, higher spin massless states and the supermembrane
International Nuclear Information System (INIS)
Bergshoeff, E.; Salam, A.; Sezgin, E.; Tanii, Yoshiaki.
1988-01-01
We analyse the spectrum of the eleven dimensional supermembrane quantized in AdS 4 xS 7 background. The classical membrane lives at the boundary of AdS 4 which is S 2 xS 1 , and has OSp(8,4) symmetry. We find that the spectrum contains, in addition to the N=8 supersymmetric (massive) singletons (which may possibly be the ultimate preons), also massless states of all higher integer and half-integer spin. These states fill the irreducible representations of OSp(8,4) with highest spin s max =2,4,6,... The s max =2 multiplet corresponds to the states of the de Wit-Nicolai's N=8 gauged supergravity in four dimensions. (author). 24 refs
Localized-magnon states in strongly frustrated quantum spin lattices
International Nuclear Information System (INIS)
Richter, J.
2005-01-01
Recent developments concerning localized-magnon eigenstates in strongly frustrated spin lattices and their effect on the low-temperature physics of these systems in high magnetic fields are reviewed. After illustrating the construction and the properties of localized-magnon states we describe the plateau and the jump in the magnetization process caused by these states. Considering appropriate lattice deformations fitting to the localized magnons we discuss a spin-Peierls instability in high magnetic fields related to these states. Last but not least we consider the degeneracy of the localized-magnon eigenstates and the related thermodynamics in high magnetic fields. In particular, we discuss the low-temperature maximum in the isothermal entropy versus field curve and the resulting enhanced magnetocaloric effect, which allows efficient magnetic cooling from quite large temperatures down to very low ones
Optimal matrix product states for the Heisenberg spin chain
International Nuclear Information System (INIS)
Latorre, Jose I; Pico, Vicent
2009-01-01
We present some exact results for the optimal matrix product state (MPS) approximation to the ground state of the infinite isotropic Heisenberg spin-1/2 chain. Our approach is based on the systematic use of Schmidt decompositions to reduce the problem of approximating for the ground state of a spin chain to an analytical minimization. This allows one to show that results of standard simulations, e.g. density matrix renormalization group and infinite time evolving block decimation, do correspond to the result obtained by this minimization strategy and, thus, both methods deliver optimal MPS with the same energy but, otherwise, different properties. We also find that translational and rotational symmetries cannot be maintained simultaneously by the MPS ansatz of minimum energy and present explicit constructions for each case. Furthermore, we analyze symmetry restoration and quantify it to uncover new scaling relations. The method we propose can be extended to any translational invariant Hamiltonian
Habib, K M Masum; Sajjad, Redwan N; Ghosh, Avik W
2015-05-01
We show that the interplay between chiral tunneling and spin-momentum locking of helical surface states leads to spin amplification and filtering in a 3D topological insulator (TI). Our calculations show that the chiral tunneling across a TI pn junction allows normally incident electrons to transmit, while the rest are reflected with their spins flipped due to spin-momentum locking. The net result is that the spin current is enhanced while the dissipative charge current is simultaneously suppressed, leading to an extremely large, gate-tunable spin-to-charge current ratio (∼20) at the reflected end. At the transmitted end, the ratio stays close to 1 and the electrons are completely spin polarized.
Very high-spin states in nuclei
International Nuclear Information System (INIS)
Diamond, R.M.
1977-01-01
The continuum γ-ray spectrum following neutron emission in a (HI,xn) reaction consists of a high-energy tail, the statistical cascade, and a lower-energy bump, the yrast cascade, which contains most of the intensity and consists mostly of stretched E2 transitions. Thus, a good approximation to the average angular momentum carried by the γ-rays is 2N/sub γ/-bar. Under favourable conditions, effective moments of inertia can be deduced for states up to the top of the γ-ray cascade. The maximum angular momentum in the cascades is probably limited by α-emission for nuclei with A 150. 17 figures
High and highest spin states in nuclei
International Nuclear Information System (INIS)
Ploszajczak, M.
1977-06-01
A study of the following phenomena in rotating nuclei is presented, namely: 1) the destruction of the pair-correlation between the protons and the neutrons as well as decoupling and orientation of the particles along the rotation axis; 2) the formation of a nucleus with axial symmetry rotating around the symmetry axis, caused by the strong centrifugal and Coriolis forces; 3) the shell effects at low angular momentum, which led in some Pb, Hg and Pt isotopes to the formation of a prolate nucleus, rotating around the symmetry axis; 4) the formation of longliving states at very high angular momenta ('Yrast-traps'). At low angular momenta the nucleus is described by the Cranking-Hartree-Fock-Bogolyubov theory (CHFB) with the pair-(P), quadrupole-(QQ) and hexade coupole force (HH) as residual interaction. (orig.) [de
91Mo and 89Nb high-spin states
International Nuclear Information System (INIS)
Baktybaev, K.; Kojlyk, N.; Ramankulov, K.E.
2003-01-01
In the work the shell-model calculation for 91 Mo and 89 Nb nuclei high-spin states with several valente nucleons is worked out. The nucleons have been arranged in the {2p 1/2 1g 9 / 2 } configurations above the 88 Sr twice magic frame. Using of formalism of generalized quasi-spin with H=H 0 +H pp +H nn +H pn Hamiltonian in which H pp , H nn , H pn the residual nucleon interactions have being written through generalized quasi-spin operators. The obtained scheme well reproduces experimental data for examined nuclei up to 31/2 + , 33/2 - levels with seniority ν=3.5. Similarity of the spectroscopic structures of the nucleus levels with different protons and neutrons numbers above inert frame shows independence of nucleon-nucleon interactions from isotope spins of particles. There are analogous comparison of some negative yrast bands parity levels. The theory well transmits intensity values for electromagnet transitions between states. Besides the observed nuclei's properties does not give any indication on presence of valent nucleons collective motion in the both nuclei
Spin of two-nucleon system and nucleon-antinucleon combination in the S-state
International Nuclear Information System (INIS)
Baranik, A.T.; El-Naghy, A.; Ramadan, S.
1988-08-01
The spin of the two nucleon combination was studied. It was found that the resultant combination could be treated as a boson with spin one or zero, and the spin one state is more stable than the spin zero state. In the case of nucleon-antinucleon combination the spin zero state is more stable than the spin one state. The approach succeeded in describing the general features of the nucleon-nucleon and nucleon antinucleon scattering and polarization. (author). 3 refs, 4 figs
Physics and application of persistent spin helix state in semiconductor heterostructures
Kohda, Makoto; Salis, Gian
2017-07-01
In order to utilize the spin degree of freedom in semiconductors, control of spin states and transfer of the spin information are fundamental requirements for future spintronic devices and quantum computing. Spin orbit (SO) interaction generates an effective magnetic field for moving electrons and enables spin generation, spin manipulation and spin detection without using external magnetic field and magnetic materials. However, spin relaxation also takes place due to a momentum dependent SO-induced effective magnetic field. As a result, SO interaction is considered to be a double-edged sword facilitating spin control but preventing spin transport over long distances. The persistent spin helix (PSH) state solves this problem since uniaxial alignment of the SO field with SU(2) symmetry enables the suppression of spin relaxation while spin precession can still be controlled. Consequently, understanding the PSH becomes an important step towards future spintronic technologies for classical and quantum applications. Here, we review recent progress of PSH in semiconductor heterostructures and its device application. Fundamental physics of SO interaction and the conditions of a PSH state in semiconductor heterostructures are discussed. We introduce experimental techniques to observe a PSH and explain both optical and electrical measurements for detecting a long spin relaxation time and the formation of a helical spin texture. After emphasizing the bulk Dresselhaus SO coefficient γ, the application of PSH states for spin transistors and logic circuits are discussed.
Spin imbalance effect on the Larkin-Ovchinnikov-Fulde-Ferrel state
International Nuclear Information System (INIS)
Yoshii, Ryosuke; Tsuchiya, Shunji; Marmorini, Giacomo; Nitta, Muneto
2011-01-01
We study spin imbalance effects on the Larkin-Ovchinnikov-Fulde-Ferrel (LOFF) state relevant for superconductors under a strong magnetic field and spin polarized ultracold Fermi gas. We obtain the exact solution for the condensates with arbitrary spin imbalance and the fermion spectrum perturbatively in the presence of small spin imbalance. We also obtain fermion zero mode exactly without perturbation theory.
Role of the H bond network in the radiation chemistry of hydrated systems
International Nuclear Information System (INIS)
Pommeret, S.; Renault, J.P.; Le Caer, S.; Vigneron, G.; Palmer, J.; Lima, M.; Righini, R.
2006-01-01
Introduction: In the present contribution, we want to address the influence of the H bond network on the observed reactivity of hydrated system. In radiation chemistry the primary species appear extremely simple and at the same time are very reactive. The comprehension of their dynamics is rather difficult since their reactivity involves the solvent molecules as reactant. Some of those species like the hydrated electron and the proton are highly hydrophilic, while others like the hydroxide radical and the H atom are rather hydrophobic. Both the hydrated electron and the H atom locate near a defect of the H bond network i.e. a cavity. As an example of the role of the environment in radical chemistry, when studying the radiation chemistry of porous media we noticed that the interface play a crucial role in the outcome of that chemistry. More particularly we observed that the silanol band of the silica/water interface was strongly affected by the irradiation even so no energy is directly absorbed by an interface. In this contribution, we will first review the recent work on the H bond dynamics, in absence of any reactant. We will then present recent results on the radiation chemistry of nanoporous media and its influence on the H bond network of an interface and will also present recent results obtained on the H bond dynamics at an alumina-water interface. All those results will be discussed in light of the H bonded nature of neat water. Radiation chemistry of an H bonded interface: A Fourier transformed infrared detection associated to an electron accelerator was developed so as to characterise in situ the effects of irradiation on various systems. The FT-IR spectrometer and the detector were moved out of the accelerator room to be protected against radiation. The infrared beam was guided on a distance of 6 meters by optical conduits and mirrors. The spectra were obtained from 100 scans accumulated with a Bruker Vertex 70 equipment operating with a 4 cm -1 resolution
Exotic Paired States with Anisotropic Spin-Dependent Fermi Surfaces
International Nuclear Information System (INIS)
Feiguin, Adrian E.; Fisher, Matthew P. A.
2009-01-01
We propose a model for realizing exotic paired states in cold Fermi gases by using a spin-dependent optical lattice to engineer mismatched Fermi surfaces for each hyperfine species. The BCS phase diagram shows a stable paired superfluid state with coexisting pockets of momentum space with gapless unpaired carriers, similar to the Sarma state in polarized mixtures, but in our case the system is unpolarized. We propose the possible existence of an exotic 'Cooper-pair Bose-metal' phase, which has a gap for single fermion excitations but gapless and uncondensed 'Cooper-pair' excitations residing on a 'Bose surface' in momentum space.
Spin-density wave state in simple hexagonal graphite
Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.
2018-02-01
Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.
Role of the H bond network in the radiation chemistry of hydrated systems
International Nuclear Information System (INIS)
Pommeret, S.; Renault, J.P.; Caeer, S.Le; Vigneron, G.; Vuilleumier, R.; Bratos, S.; Leicknam, J.Cl.
2006-01-01
In the present contribution a review of the recent work on the H bond dynamics, in absence of any reactant and a new theory that unambiguously establishes a new link between spectroscopic observation and geometric properties is presented, along with results on the radiation chemistry of nanoporous media and its influence on the H bond network of an interface
Lifetimes of high-spin states in {sup 162}Yb
Energy Technology Data Exchange (ETDEWEB)
Carpenter, M.P.; Janssens, R.V.F.; Henry, R.G. [and others
1995-08-01
A measurement on lifetimes of high-spin states in the yrast and near-yrast rotational bands in {sup 162}Yb was carried out at ATLAS in order to determine the evolution of collectivity as a function of angular momentum using the {sup 126}Te({sup 40}Ar,4n){sup 162}Yb reaction at 170 MeV. Previous lifetime measurements in the {sup 164,166,168}Yb isotopes showed a dramatic decrease in the transition quadrupole moment Q{sub t} with increasing spin. It was suggested that this decrease in Q{sub t} is brought about by the rotationally-induced deoccupation of high-j configurations, mainly i{sub 13/2} neutrons. If this interpretation is correct, the heavier isotopes should have a larger decrease in Q{sub t} than the lighter mass nuclides due to the position of the Fermi surface in the i{sub 13/2} subshell. Indeed, {sup 160}Yb does not show a clear decrease in Q{sub t} at high spin. No high spin lifetime information exists for {sup 162}Yb, thus this experiment fills the gap of measured Q{sub t}`s in the light Yb series. The data is currently being analyzed.
Excitation of spin-1 states in 166168170Er using bremsstrahlung
International Nuclear Information System (INIS)
Metzger, F.R.
1976-01-01
Some 40 states in 166 , 168 , 170 Er, most of them previously unknown, have been excited using bremsstrahlung with < or =4.2 MeV endpoint energy. For all but three of these levels, the angular distribution of the resonantly scattered radiation favors the assignment of spin 1. For some of the strongly excited levels, linear polarization measurements have been performed. They indicate that these levels have positive parity. The branching ratios further characterize them as K=1 excitations
Fluid dynamics of giant resonances on high spin states
International Nuclear Information System (INIS)
Di Nardo, M.; Di Toro, M.; Giansiracusa, G.; Lombardo, U.; Russo, G.
1983-01-01
We describe giant resonances built on high spin states along the yrast line as scaling solutions of a linearized Vlasov equation in a rotating frame obtained from a TDHF theory in phase space. For oblate cranked solutions we get a shift and a splitting of the isoscalar giant resonances in terms of the angular velocity. Results are shown for 40 Ca and 168 Er. The relative CM strengths are also calculated. (orig.)
Theory of Spin States of Quantum Dot Molecules
Ponomarev, I. V.; Reinecke, T. L.; Scheibner, M.; Stinaff, E. A.; Bracker, A. S.; Doty, M. F.; Gammon, D.; Korenev, V. L.
2007-04-01
The photoluminescence spectrum of an asymmetric pair of coupled InAs quantum dots in an applied electric field shows a rich pattern of level anticrossings, crossings and fine structure that can be understood as a superposition of charge and spin configurations. We present a theoretical model that provides a description of the energy positions and intensities of the optical transitions in exciton, biexciton and charged exciton states of coupled quantum dots molecules.
High spin states in 63Cu. 17/2+ isomeric yrast state
International Nuclear Information System (INIS)
Tsan Ung Chan; Bruandet, J.F.; Dauchy, A.; Giorni, A.; Glasser, F.; Morand, C.; Chambon, B.; Drain, D.
1979-01-01
The 63 Cu nucleus has been studied via the reaction 61 Ni(α, pnγ), using different in beam γ spectroscopy techniques. An isomeric high-spin Yrast state 17/2 + (tau = 6.1 +- 0.6ns) is located at 4498 keV. The gsub(9/2) shell must be involved to explain positive high-spin states established in this work [fr
Asteroid (367943) 2012 DA14 Flyby Spin State Analysis
Benson, Conor; Scheeres, Daniel J.; Moskovitz, Nicholas
2017-10-01
On February 15, 2013 asteroid 2012 DA14 experienced an extremely close Earth encounter, passing within 27700 km altitude. This flyby gave observers the chance to directly detect flyby-induced changes to the asteroid’s spin state and physical properties. The strongest shape and spin state constraints were provided by Goldstone delay-Doppler radar and visible-wavelength photometry taken after closest approach. These data indicated a roughly 40 m x 20 m object in non-principal axis rotation. NPA states are described by two fundamental periods. Pφ is the average precession period of the long/short axis about the angular momentum vector and Pψ is the rotation period about the long/short axis.WindowCLEAN (Belton & Gandhi 1988) power spectrum analysis of the post flyby light curve showed three prominent frequencies, two of which were 1:2 multiples of each other. Mueller et al. (2002) suggest peaks with this relationship are 1/Pφ and 2/Pφ, implying that Pφ = 6.35 hr. Likely values for Pψ were then 8.72, 13.95, or 23.39 hr. These Pφ,Pψ pairs yielded six candidate spin states in total, one LAM and one SAM per pair.Second to fourth order, two-dimensional Fourier series fits to the light curve were best for periods of 6.359 and 8.724 hr. The two other candidate pairs were also in the top ten fits. Inertia constraints of a roughly 2:1 uniform density ellipsoid eliminated two of the three SAM states. Using JPL Horizons ephemerides and Lambertian ellipsoids, simulated light curves were generated. The simulated and observed power spectra were then compared for all angular momentum poles and reasonable ellipsoid elongations. Only the Pφ = 6.359 hr and Pψ = 8.724 hr LAM state produced light curves consistent with the observed frequency structure. All other states were clearly incompatible. With two well-fitting poles found, phasing the initial attitude and angular velocity yielded plausible matches to the observed light curve. Neglecting gravitational torques, neither
Xia, Keyu; Twamley, Jason
2016-11-01
Quantum squeezing and entanglement of spins can be used to improve the sensitivity in quantum metrology. Here we propose a scheme to create collective coupling of an ensemble of spins to a mechanical vibrational mode actuated by an external magnetic field. We find an evolution time where the mechanical motion decouples from the spins, and the accumulated geometric phase yields a squeezing of 5.9 dB for 20 spins. We also show the creation of a Greenberger-Horne-Zeilinger spin state for 20 spins with a fidelity of ˜0.62 at cryogenic temperature. The numerical simulations show that the geometric-phase-based scheme is mostly immune to thermal mechanical noise.
Spin-lattice relaxation in phosphorescent triplet state molecules
International Nuclear Information System (INIS)
Verbeek, P.J.F.
1979-01-01
The present thesis contains the results of a study of spin-lattice relaxation (SLR) in the photo-excited triplet state of aromatic molecules, dissolved in a molecular host crystal. It appears that SLR in phosphorescent triplet state molecules often is related to the presence of so-called (pseudo) localized phonons in the molecular mixed crystals. These local phonons can be thought to correspond with vibrations (librations) of the guest molecule in the force field of the surrounding host molecules. Since the intermolecular forces are relatively weak, the frequencies corresponding with these vibrations are relatively low and usually are of the order of 10-30 cm -1 . (Auth.)
Fully aligned high-spin states in 86Zr
International Nuclear Information System (INIS)
Doring, J.; Hohns, G.D.; Sylvan, G.N.
1995-01-01
To study multi-quasiparticle excitations and their interplay with collective degrees of freedom at very high spins, a new in-beam investigation of the even-even 86 Zr has been performed via the 58 Ni( 32 S,4p) reaction at 135 MeV using the early implementation of GAMMASPHERE combined with the 47π charged particle detector system MICROBALL. The yrast positive- and negative-parity sequences have been extended up to 30 + and 27 - levels, respectively. Calculations within the configuration-dependent shell-correction method using a cranked Nilsson potential have shown that the highest spins are built from the six g 9 /2 neutrons and at most four protons excited from the p 1/2 , p 3/2 , f 5/2 subshells to the g 9 /2 subshell at a small deformation. The 30 + and 27 - states are the highest possible fully-aligned states based on holes in the N = 3 shell. Higher spins can be built by promotion of one neutron from the g 9 /2 to the g 7 /2 subshell but with a quite high energy cost
High spin states in odd-odd {sup 132}Cs
Energy Technology Data Exchange (ETDEWEB)
Hayakawa, Takehito [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Lu, J; Furuno, K [and others
1998-03-01
Excited states with spin larger than 5 {Dirac_h} were newly established in the {sup 132}Cs nucleus via the {sup 124}Sn({sup 11}B,3n) reaction. Rotational bands built on the {nu}h{sub 11/2} x {pi}d{sub 5/2}, {nu}h{sub 11/2} x {pi}g{sub 7/2} and {nu}h{sub 11/2} x {pi}h{sub 11/2} configurations were observed up to spin I {approx} 16 {Dirac_h}. The {nu}h{sub 11/2} x {pi}h{sub 11/2} band shows inverted signature splitting below I < 14 {Dirac_h}. A dipole band was firstly observed in doubly odd Cs nuclei. (author)
Perfect transfer of arbitrary states in quantum spin networks
International Nuclear Information System (INIS)
Christandl, Matthias; Kay, Alastair; Datta, Nilanjana; Dorlas, Tony C.; Ekert, Artur; Landahl, Andrew J.
2005-01-01
We propose a class of qubit networks that admit perfect state transfer of any two-dimensional quantum state in a fixed period of time. We further show that such networks can distribute arbitrary entangled states between two distant parties, and can, by using such systems in parallel, transmit the higher-dimensional systems states across the network. Unlike many other schemes for quantum computation and communication, these networks do not require qubit couplings to be switched on and off. When restricted to N-qubit spin networks of identical qubit couplings, we show that 2 log 3 N is the maximal perfect communication distance for hypercube geometries. Moreover, if one allows fixed but different couplings between the qubits then perfect state transfer can be achieved over arbitrarily long distances in a linear chain. This paper expands and extends the work done by Christandl et al., Phys. Rev. Lett. 92, 187902 (2004)
Graph state generation with noisy mirror-inverting spin chains
International Nuclear Information System (INIS)
Clark, Stephen R; Klein, Alexander; Bruderer, Martin; Jaksch, Dieter
2007-01-01
We investigate the influence of noise on a graph state generation scheme which exploits a mirror inverting spin chain. Within this scheme the spin chain is used repeatedly as an entanglement bus (EB) to create multi-partite entanglement. The noise model we consider comprises of each spin of this EB being exposed to independent local noise which degrades the capabilities of the EB. Here we concentrate on quantifying its performance as a single-qubit channel and as a mediator of a two-qubit entangling gate, since these are basic operations necessary for graph state generation using the EB. In particular, for the single-qubit case we numerically calculate the average channel fidelity and whether the channel becomes entanglement breaking, i.e. expunges any entanglement the transferred qubit may have with other external qubits. We find that neither local decay nor dephasing noise cause entanglement breaking. This is in contrast to local thermal and depolarizing noise where we determine a critical length and critical noise coupling, respectively, at which entanglement breaking occurs. The critical noise coupling for local depolarizing noise is found to exhibit a power-law dependence on the chain length. For two-qubits we similarly compute the average gate fidelity and whether the ability for this gate to create entanglement is maintained. The concatenation of these noisy gates for the construction of a five-qubit linear cluster state and a Greenberger-Horne-Zeilinger state indicates that the level of noise that can be tolerated for graph state generation is tightly constrained
Spin-state responses to light impurity substitution in low-spin perovskite LaCoO3
Tomiyasu, Keisuke; Kubota, Yuuki; Shimomura, Saya; Onodera, Mitsugi; Koyama, Syun-Ichi; Nojima, Tsutomu; Ishihara, Sumio; Nakao, Hironori; Murakami, Youichi
2013-06-01
We studied the spin-state responses to light impurity substitution in low-spin perovskite LaCoO3 (Co3+: d6) through magnetization, x-ray fluorescence, and electrical resistivity measurements of single-crystal LaCo0.99M0.01O3 (M = Cr, Mn, Fe, Ni). In the magnetization curves measured at 1.8 K, a change in the spin-state was not observed for Cr, Mn, or Fe substitution but was observed for Ni substitution. Strong magnetic anisotropy was also found in the Ni-substituted sample. The fluorescence measurements revealed that the valences were roughly estimated to be Cr3+, Mn(4-δ)+, Fe(3+δ')+, and Ni3+. From the observed chemical trends, we propose that the chemical potential is a key factor in inducing the change of the low-spin state. By expanding a model of the ferromagnetic spin-state heptamer generated by hole doping [Podlesnyak , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.101.247603 101, 247603 (2008)], the emergence of highly anisotropic spin-state molecular ferromagnets induced by low-spin Ni3+ with Jahn-Teller activity is suggested. We also discuss applicability of the present results to other materials with Fe (d6).
A CAMAC-resident microprocessor for the monitoring of polarimeter spin states
International Nuclear Information System (INIS)
Reid, D.; DuPlantis, D.; Yoder, N.; Dale, D.
1992-01-01
A CAMAC module for the reporting of polarimeter spin states is being developed using a resident microcontroller. The module will allow experimenters at the Indiana University Cyclotron Facility to monitor spin states and correlate spin information with other experimental data. The use of a microprocessor allows for adaptation of the module as new requirements ensue without change to the printed circuit board layout. (author)
Gate-controlled switching between persistent and inverse persistent spin helix states
International Nuclear Information System (INIS)
Yoshizumi, K.; Sasaki, A.; Kohda, M.; Nitta, J.
2016-01-01
We demonstrate gate-controlled switching between persistent spin helix (PSH) state and inverse PSH state, which are detected by quantum interference effect on magneto-conductance. These special symmetric spin states showing weak localization effect give rise to a long spin coherence when the strength of Rashba spin-orbit interaction (SOI) is close to that of Dresselhaus SOI. Furthermore, in the middle of two persistent spin helix states, where the Rashba SOI can be negligible, the bulk Dresselhaus SOI parameter in a modulation doped InGaAs/InAlAs quantum well is determined.
Gate-controlled switching between persistent and inverse persistent spin helix states
Energy Technology Data Exchange (ETDEWEB)
Yoshizumi, K.; Sasaki, A.; Kohda, M.; Nitta, J. [Department of Materials Science, Tohoku University, Sendai 980-8579 (Japan)
2016-03-28
We demonstrate gate-controlled switching between persistent spin helix (PSH) state and inverse PSH state, which are detected by quantum interference effect on magneto-conductance. These special symmetric spin states showing weak localization effect give rise to a long spin coherence when the strength of Rashba spin-orbit interaction (SOI) is close to that of Dresselhaus SOI. Furthermore, in the middle of two persistent spin helix states, where the Rashba SOI can be negligible, the bulk Dresselhaus SOI parameter in a modulation doped InGaAs/InAlAs quantum well is determined.
Approximating the ground state of gapped quantum spin systems
Energy Technology Data Exchange (ETDEWEB)
Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL
2009-01-01
We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.
Solid state NMR of spin-1/2 nuclei
International Nuclear Information System (INIS)
Wind, R.A.
1991-01-01
The detection of nuclear magnetic resonance by Bloch et al. and Purcell and co-workers in 1946 has led to the development of one of the most powerful spectroscopic techniques known today. The reason is that, besides the applied external magnetic field, a nuclear spin also experiences extra local magnetic fields, which are due to surrounding electron clouds (the chemical shift) and other spins. These local fields differ for nuclei located at chemically different positions in a molecule. The result is that an NMR spectrum often consists of several lines, which can be considered to be a fingerprint of the material under investigation an can assist the clarifying its molecular structure. NMR has been especially successful in liquids and liquid like materials, where fast molecular tumblings average out the anisotropies in the local fields, resulting in well-resolved NMR spectra. This paper reports that initially the development of solid-state NMR was less dramatic. Originally, for reasons of sensitivity, attention was focused mainly on 1 H NMR. The result is that the NMR spectrum usually consists of single, broad, featureless line, which, except for special cases such as more or less isolated spin pairs or methyl groups, does not provide much information
Collectivity of high spin states in {sup 84}Zr
Energy Technology Data Exchange (ETDEWEB)
Lister, C.J.; Blumenthal, D.; Crowell, B. [and others
1995-08-01
{sup 84}Zr is one of the most extensively studied of the A {approximately} 80 rotors, both from theoretical and experimental approaches. It was predicted to be a good candidate to support superdeformation, and to show interesting spectroscopic properties including saturation of its shell-model space at lower spin. We performed an experiment using Gammasphere in its early implementation phase. The reaction of {sup 29}Si on {sup 58}Ni was used to strongly populate {sup 84}Zr at high spin. Thin and thick targets were used to allow the extraction of transitional matrix elements at very high spin, and to allow a sensitive search for superdeformed states. Data analysis is in progress. The large data set allowed us to extend the previously known bands considerably. Candidates for a staggered M1-band, found previously {sup 86}Zr, were located. To date, no evidence for superdeformed bands was found. Analysis was slowed by the relocation of all the participants in this experiment, but we hope to complete the lifetime analysis this year. This analysis has become especially topical, due to reported measurements of superdeformation in this region.
Electrically Tunable g Factors in Quantum Dot Molecular Spin States
Doty, M. F.; Scheibner, M.; Ponomarev, I. V.; Stinaff, E. A.; Bracker, A. S.; Korenev, V. L.; Reinecke, T. L.; Gammon, D.
2006-11-01
We present a magnetophotoluminescence study of individual vertically stacked InAs/GaAs quantum dot pairs separated by thin tunnel barriers. As an applied electric field tunes the relative energies of the two dots, we observe a strong resonant increase or decrease in the g factors of different spin states that have molecular wave functions distributed over both quantum dots. We propose a phenomenological model for the change in g factor based on resonant changes in the amplitude of the wave function in the barrier due to the formation of bonding and antibonding orbitals.
Spin-resolved photoemission of surface states of W(110)-(1x1)H
International Nuclear Information System (INIS)
Hochstrasser, M.; Tobin, J.G.; Rotenberg, Eli; Kevan, S.D.
2002-01-01
The surface electronic states of W(110)-(1x1)H have been measured using spin- and angle-resolved photoemission. We directly demonstrate that the surface bands are both split and spin-polarized by the spin-orbit interaction in association with the loss of inversion symmetry near a surface. We observe 100 percent spin polarization of the surface states, with the spins aligned in the plane of the surface and oriented in a circular fashion relative to the S-bar symmetry point. In contrast, no measurable polarization of nearby bulk states is observed
Iadevaia, Giulia; Núñez-Villanueva, Diego; Stross, Alexander E; Hunter, Christopher A
2018-06-06
Synthetic oligomers equipped with complementary H-bond donor and acceptor side chains form multiply H-bonded duplexes in organic solvents. Comparison of the duplex forming properties of four families of oligomers with different backbones shows that formation of an extended duplex with three or four inter-strand H-bonds is more challenging than formation of complexes that make only two H-bonds. The stabilities of 1 : 1 complexes formed between length complementary homo-oligomers equipped with either phosphine oxide or phenol recognition modules were measured in toluene. When the backbone is very flexible (pentane-1,5-diyl thioether), the stability increases uniformly by an order of magnitude for each additional base-pair added to the duplex: the effective molarities for formation of the first intramolecular H-bond (duplex initiation) and subsequent intramolecular H-bonds (duplex propagation) are similar. This flexible system is compared with three more rigid backbones that are isomeric combinations of an aromatic ring and methylene groups. One of the rigid systems behaves in exactly the same way as the flexible backbone, but the other two do not. For these systems, the effective molarity for formation of the first intramolecular H-bond is the same as that found for the other two backbones, but additional H-bonds are not formed between the longer oligomers. The effective molarities are too low for duplex propagation in these systems, because the oligomer backbones cannot adopt conformations compatible with formation of an extended duplex.
On the Josephson effect between superconductors in singlet and triplet spin-pairing states
International Nuclear Information System (INIS)
Pals, J.A.; Haeringen, W. van
1977-01-01
An expression is derived for the Josephson current between two weakly coupled superconductors of which one or both have pairs in a spin-triplet state. It is shown that there can be no Josephson effect up to second order in the transition matrix elements between a superconductor with spin-triplet pairs and one with spin-singlet pairs if the coupling between the two superconductors can be described with a spin-conserving tunnel hamiltonian. This is shown to offer a possibility to investigate experimentally whether a particular superconductor has spin-triplet pairs by coupling it weakly to a well-known spin-singlet pairing superconductor. (Auth.)
Characterizing Resting-State Brain Function Using Arterial Spin Labeling
Jann, Kay; Wang, Danny J.J.
2015-01-01
Abstract Arterial spin labeling (ASL) is an increasingly established magnetic resonance imaging (MRI) technique that is finding broader applications in studying the healthy and diseased brain. This review addresses the use of ASL to assess brain function in the resting state. Following a brief technical description, we discuss the use of ASL in the following main categories: (1) resting-state functional connectivity (FC) measurement: the use of ASL-based cerebral blood flow (CBF) measurements as an alternative to the blood oxygen level-dependent (BOLD) technique to assess resting-state FC; (2) the link between network CBF and FC measurements: the use of network CBF as a surrogate of the metabolic activity within corresponding networks; and (3) the study of resting-state dynamic CBF-BOLD coupling and cerebral metabolism: the use of dynamic CBF information obtained using ASL to assess dynamic CBF-BOLD coupling and oxidative metabolism in the resting state. In addition, we summarize some future challenges and interesting research directions for ASL, including slice-accelerated (multiband) imaging as well as the effects of motion and other physiological confounds on perfusion-based FC measurement. In summary, this work reviews the state-of-the-art of ASL and establishes it as an increasingly viable MRI technique with high translational value in studying resting-state brain function. PMID:26106930
Exact ground and excited states of an antiferromagnetic quantum spin model
International Nuclear Information System (INIS)
Bose, I.
1989-08-01
A quasi-one-dimensional spin model which consists of a chain of octahedra of spins has been suggested for which a certain parameter regime of the Hamiltonian, the ground state, can be written down exactly. The ground state is highly degenerate and can be other than a singlet. Also, several excited states can be constructed exactly. The ground state is a local RVB state for which resonance is confined to rings of spins. Some exact numerical results for an octahedron of spins have also been reported. (author). 16 refs, 2 figs, 1 tab
Spin-singlet quantum Hall states and Jack polynomials with a prescribed symmetry
International Nuclear Information System (INIS)
Estienne, Benoit; Bernevig, B. Andrei
2012-01-01
We show that a large class of bosonic spin-singlet Fractional Quantum Hall model wavefunctions and their quasihole excitations can be written in terms of Jack polynomials with a prescribed symmetry. Our approach describes new spin-singlet quantum Hall states at filling fraction ν=(2k)/(2r-1) and generalizes the (k,r) spin-polarized Jack polynomial states. The NASS and Halperin spin-singlet states emerge as specific cases of our construction. The polynomials express many-body states which contain configurations obtained from a root partition through a generalized squeezing procedure involving spin and orbital degrees of freedom. The corresponding generalized Pauli principle for root partitions is obtained, allowing for counting of the quasihole states. We also extract the central charge and quasihole scaling dimension, and propose a conjecture for the underlying CFT of the (k,r) spin-singlet Jack states.
Mandal, Debasish; Mallick, Dibyendu; Shaik, Sason
2018-01-16
identify the reactive-TS in terms of not only its spin state but also its geometry and ligand-sphere constitution. Since tunneling "cuts through" barriers, it serves as a chemical selectivity factor. Thus, we show that in a family of oxoirons reacting with one hydrocarbon, the tunneling efficiency increases as the ligands become better electron donors. This generates counterintuitive-reactivity patterns, like antielectrophilic reactivity, and induces spin-state reactivity reversals because of differing steric demands of the corresponding 2S+1 TS species, etc. Finally, for the same series, the Account reaches intuitive understanding of tunneling trends. It is shown that the increase of ligand's donicity results in electrostatic narrowing of the barrier, while the decrease of donicity and increase of bond-order asymmetry in the TS (inter alia due to Bell-Evans-Polanyi effects) broadens the barrier. Predictions are made that usage of powerful electron-donating ligands may train H-abstractors to activate the strongest C-H bond in a molecule. The concepts developed here are likely to be applicable to other oxometals in the d- and f-blocks.
High-spin rotational states in {sup 179}Os
Energy Technology Data Exchange (ETDEWEB)
Burde, J [Lawrence Berkeley Lab., CA (United States); [Hebrew Univ., Jerusalem (Israel). Racah Inst. of Physics; Deleplanque, M A; Diamond, R M; Macchiavelli, A O; Stephens, F S; Beausang, C W [Lawrence Berkeley Lab., CA (United States)
1992-08-01
The rotational bands of the osmium isotopes display very interesting properties that vary with the neutron number. On the one hand the yrast bands of {sup 182,184,186}Os display a sudden and rather strong gain in aligned angular momentum,, whereas the lighter osmium nuclei such as {sup 176,178,180}Os show a more gradual increase of alignment characteristic of strongly interacting bands. In addition, an unusual rotational band has been found in {sup 178}Os. It consists of seven regularly spaced transitions about 36 keV apart which correspond closely to the spacing of the superdeformed band in {sup 152}Dy after an A{sup 5/3} normalization. this band populates the yrast band directly, and the moment of inertia J{sup (1)} is found to be much smaller than J{sup (2)}. The most likely interpretation of this is a band with large deformation which is undergoing systematic changes in deformation, pairing and/or alignment. This latter finding in particular motivated us to carry out research on the higher spin states in {sup 179}Os. Dracoulis et al. have published their results on 5 rotational bands in {sup 179}Os. In the present work we found six new bands and extended appreciably the spin limits in the other five. (author). 5 refs., 3 figs.
Oliver, Thomas A A; Zhang, Yuyuan; Ashfold, Michael N R; Bradforth, Stephen E
2011-01-01
Gas-phase H (Rydberg) atom photofragment translational spectroscopy and solution-phase femtosecond-pump dispersed-probe transient absorption techniques are applied to explore the excited state dynamics of p-methylthiophenol connecting the short time reactive dynamics in the two phases. The molecule is excited at a range of UV wavelengths from 286 to 193 nm. The experiments clearly demonstrate that photoexcitation results in S-H bond fission--both in the gas phase and in ethanol solution-and that the resulting p-methythiophenoxyl radical fragments are formed with significant vibrational excitation. In the gas phase, the recoil anisotropy of the H atom and the vibrational energy disposal in the p-MePhS radical products formed at the longer excitation wavelengths reveal the operation of two excited state dissociation mechanisms. The prompt excited state dissociation motif appears to map into the condensed phase also. In both phases, radicals are produced in both their ground and first excited electronic states; characteristic signatures for both sets of radical products are already apparent in the condensed phase studies after 50 fs. No evidence is seen for either solute ionisation or proton coupled electron transfer--two alternate mechanisms that have been proposed for similar heteroaromatics in solution. Therefore, at least for prompt S-H bond fissions, the direct observation of the dissociation process in solution confirms that the gas phase photofragmentation studies indeed provide important insights into the early time dynamics that transfer to the condensed phase.
DEFF Research Database (Denmark)
Denning, Emil Vosmar; Iles-Smith, Jake; McCutcheon, Dara P. S.
2017-01-01
Multiphoton entangled states are a crucial resource for many applications inquantum information science. Semiconductor quantum dots offer a promising route to generate such states by mediating photon-photon correlations via a confinedelectron spin, but dephasing caused by the host nuclear spin...... environment typically limits coherence (and hence entanglement) between photons to the spin T2* time of a few nanoseconds. We propose a protocol for the deterministic generation of multiphoton entangled states that is inherently robust against the dominating slow nuclear spin environment fluctuations, meaning...... that coherence and entanglement is instead limited only by the much longer spin T2 time of microseconds. Unlike previous protocols, the present schemeallows for the generation of very low error probability polarisation encoded three-photon GHZ states and larger entangled states, without the need for spin echo...
Resonant tunneling via spin-polarized barrier states in a magnetic tunnel junction
Jansen, R.; Lodder, J.C.
2000-01-01
Resonant tunneling through states in the barrier of a magnetic tunnel junction has been analyzed theoretically for the case of a spin-polarized density of barrier states. It is shown that for highly spin-polarized barrier states, the magnetoresistance due to resonant tunneling is enhanced compared
Coexistence of supersymmetric and supersymmetry-breaking states in spherical spin-glasses
International Nuclear Information System (INIS)
Annibale, Alessia; Gualdi, Giulia; Cavagna, Andrea
2004-01-01
The structure of states of the perturbed p-spin spherical spin-glass is analysed. At low enough free energy, metastable states have a supersymmetric structure, while at higher free energies the supersymmetry is broken. The transition between the supersymmetric and the supersymmetry-breaking phase is triggered by a change in the stability of states
International Nuclear Information System (INIS)
Hermkens, U.; Becker, F.; Eberth, J.; Freund, S.; Mylaeus, T.; Skoda, S.; Teichert, W.; Werth, A. v.d.
1992-01-01
High spin states of 66,68 Ge have been investigated at the FN Tandem accelerator of the University of Koeln via the reactions 40 Ca( 32 S,α2p,4p) 66,68 Ge at a beam energy of 100 MeV and 58 Ni( 16 O,α2p) 68 Ge at 65 MeV. The OSIRIS spectrometer with 12 escape suppressed Ge detectors was used to measure γγ coincidences and γ-ray angular distributions. In 66 Ge ( 68 Ge) 33 (22) new levels were found and 63 (62) new γ-transitions were placed in the level scheme. Both nuclei show a rather complicated but similar excitation pattern, ruled by the interplay of quasiparticle and collective degrees of freedom. The results are compared to the recently published EXVAM calculations for 68 Ge. (orig.)
Observation of high spin states in 117Xe
International Nuclear Information System (INIS)
Liu, Z.; Yuan, G.J.; Li, G.S.; Yang, C.X.; Luo, W.D.; Chen, Y.S.
1995-01-01
High spin states of 117 Xe have been investigated by means of in-beam γ-ray spectroscopy using the reaction 92 Mo( 28 Si, 2pn) at beam energies of 100 to 120 MeV. The previously known νh 11/2 bands are confirmed and the νg 7/2 favored-signature band is extended up to 47/2 + , in which two band crossings are observed at hω=0.33 and 0.44 MeV, respectively. Two new positive-parity bands have been established, one of which is most likely the νg 7/2 unfavored-signature band. A new transition cascade with irregular level spacings is also observed. (orig.)
Low-energy-state dynamics of entanglement for spin systems
International Nuclear Information System (INIS)
Jafari, R.
2010-01-01
We develop the ideas of the quantum renormalization group and quantum information by exploring the low-energy-state dynamics of entanglement resources of a system close to its quantum critical point. We demonstrate that low-energy-state dynamical quantities of one-dimensional magnetic systems can show a quantum phase transition point and show scaling behavior in the vicinity of the transition point. To present our idea, we study the evolution of two spin entanglements in the one-dimensional Ising model in the transverse field. The system is initialized as the so-called thermal ground state of the pure Ising model. We investigate the evolution of the generation of entanglement with increasing magnetic field. We obtain that the derivative of the time at which the entanglement reaches its maximum with respect to the transverse field diverges at the critical point and its scaling behaviors versus the size of the system are the same as the static ground-state entanglement of the system.
Čenčariková, Hana; Strečka, Jozef; Gendiar, Andrej; Tomašovičová, Natália
2018-05-01
An exhaustive ground-state analysis of extended two-dimensional (2D) correlated spin-electron model consisting of the Ising spins localized on nodal lattice sites and mobile electrons delocalized over pairs of decorating sites is performed within the framework of rigorous analytical calculations. The investigated model, defined on an arbitrary 2D doubly decorated lattice, takes into account the kinetic energy of mobile electrons, the nearest-neighbor Ising coupling between the localized spins and mobile electrons, the further-neighbor Ising coupling between the localized spins and the Zeeman energy. The ground-state phase diagrams are examined for a wide range of model parameters for both ferromagnetic as well as antiferromagnetic interaction between the nodal Ising spins and non-zero value of external magnetic field. It is found that non-zero values of further-neighbor interaction leads to a formation of new quantum states as a consequence of competition between all considered interaction terms. Moreover, the new quantum states are accompanied with different magnetic features and thus, several kinds of field-driven phase transitions are observed.
Spin eigen-states of Dirac equation for quasi-two-dimensional electrons
Energy Technology Data Exchange (ETDEWEB)
Eremko, Alexander, E-mail: eremko@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); Brizhik, Larissa, E-mail: brizhik@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); Loktev, Vadim, E-mail: vloktev@bitp.kiev.ua [Bogolyubov Institute for Theoretical Physics, Metrologichna Sttr., 14-b, Kyiv, 03680 (Ukraine); National Technical University of Ukraine “KPI”, Peremohy av., 37, Kyiv, 03056 (Ukraine)
2015-10-15
Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shown that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.
DEFF Research Database (Denmark)
Lindgård, Per-Anker
2005-01-01
An effective spiral spin phase ground state provides a new paradigm for the high-temperature superconducting cuprates. It accounts for the recent neutron scattering observations of spin excitations regarding both the energy dispersion and the intensities, including the "universal" rotation by 45...... model. The form of the exchange interaction function reveals the effects of the Fermi surface, and the unique shape predicts large quantum spin fluctuations in the ground state....
Investigation of non-collinear spin states with scanning tunneling microscopy.
Wulfhekel, W; Gao, C L
2010-03-05
Most ferromagnetic and antiferromagnetic substances show a simple collinear arrangement of the local spins. Under certain circumstances, however, the spin configuration is non-collinear. Scanning tunneling microscopy with its potential atomic resolution is an ideal tool for investigating these complex spin structures. Non-collinearity can be due to topological frustration of the exchange interaction, due to relativistic spin-orbit coupling or can be found in excited states. Examples for all three cases are given, illustrating the capabilities of spin-polarized scanning tunneling microscopy.
Resonant tunneling of spin-wave packets via quantized states in potential wells.
Hansen, Ulf-Hendrik; Gatzen, Marius; Demidov, Vladislav E; Demokritov, Sergej O
2007-09-21
We have studied the tunneling of spin-wave pulses through a system of two closely situated potential barriers. The barriers represent two areas of inhomogeneity of the static magnetic field, where the existence of spin waves is forbidden. We show that for certain values of the spin-wave frequency corresponding to the quantized spin-wave states existing in the well formed between the barriers, the tunneling has a resonant character. As a result, transmission of spin-wave packets through the double-barrier structure is much more efficient than the sequent tunneling through two single barriers.
Oh, J H; Lee, K-J; Lee, Hyun-Woo; Shin, M
2014-05-14
Starting with the indirect exchange model influenced by the Rashba and the Dresselhaus spin-orbit interactions, we derive the Dzyaloshinskii-Moriya interaction of localized spins. The strength of the Dzyaloshinskii-Moriya interaction is compared with that of the Heisenberg exchange term as a function of atomic distance. Using the calculated interaction strengths, we discuss the formation of various atomic ground states as a function of temperature and external magnetic field. By plotting the magnetic field-temperature phase diagram, we present approximate phase boundaries between the spiral, Skyrmion and ferromagnetic states of the two-dimensional weak ferromagnetic system.
Spin polarized electronic states and spin textures at the surface of oxygen-deficient SrTiO3
Jeschke, Harald O.; Altmeyer, Michaela; Rozenberg, Marcelo; Gabay, Marc; Valenti, Roser
We investigate the electronic structure and spin texture at the (001) surface of SrTiO3 in the presence of oxygen vacancies by means of ab initio density functional theory (DFT) calculations of slabs. Relativistic non-magnetic DFT calculations exhibit Rashba-like spin winding with a characteristic energy scale ~ 10 meV. However, when surface magnetism on the Ti ions is included, bands become spin-split with an energy difference ~ 100 meV at the Γ point. This energy scale is comparable to the observations in SARPES experiments performed on the two-dimensional electronic states confined near the (001) surface of SrTiO3. We find the spin polarized state to be the ground state of the system, and while magnetism tends to suppress the effects of the relativistic Rashba interaction, signatures of it are still clearly visible in terms of complex spin textures. We gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft through grants SFB/TR 49 and FOR 1346.
Quaternary structure and spin state of human fetal methemoglobin
International Nuclear Information System (INIS)
Chevion, M.; Navok, T.; Ilan, Y.A.; Czapski, G.
1981-01-01
Using the pulse-radiolysis technique, solutions of fetal human methemoglobin were irradiated in order to reduce a single heme-iron within the protein tetramers. The valence-hybrids thus formed ere reacted wjth oxygen. Kinetics of the reactions were studied. The effects of p and inositol-hexaphosphate (IHP) were examined. The kinetics of the ligation of oxygen to stripped valence-hybrids showed a single-phase behaviour at the pH range 7-9. As the pH was lowered below 6.5, a second slower phase became apparent. This slow phase consisted of approximately 50% at pH 5.8. In the presence of IHP above pH 7.4, the kinetics of oxygen-binding was of a single-phase. As the pH was lowered a transition to a second, slower phase was noticed. Below pH 7 the slower phase was the only detectable one. The analysis of the relative contribution of the faster phase to the total reaction, as a function of the pH, showed a typical sigmoidal transition curve characterized by a pK = 7.2 and a Hill parameter n = 3.06. On this basis it is concluded that stripped, fetal human methemoglobin resides in an R quaternary structure while the presence of IHP stabilizes the T structure at pH below 7.2. The switch between the high spin aquomet- and the low spin hydroxymet-derivatives of adult and fetal human hemoglobins was studied optically in detail. These switches were found to be only slightly affected by IHP, and exhibited very low cooperativity (pK = 8.04; n = 1.1 and pK = 8.10; n = 1.3 for adult methemoglobin when stripped and in the presence of IHP, respectively; pK = 8.18; n = 1.11 and pK = 8.21; n = 1.28 for fetal methemoglobin when stripped and in the presence of IHP, respectively). These findings lead to the conclusion that the transition between quaternary structures in either human or fetal methemoglobins is not coupled to the switch of the spin state of the ferric heme. (author)
Modification of Purine and Pyrimidine Nucleosides by Direct C-H Bond Activation
Directory of Open Access Journals (Sweden)
Yong Liang
2015-03-01
Full Text Available Transition metal-catalyzed modifications of the activated heterocyclic bases of nucleosides as well as DNA or RNA fragments employing traditional cross-coupling methods have been well-established in nucleic acid chemistry. This review covers advances in the area of cross-coupling reactions in which nucleosides are functionalized via direct activation of the C8-H bond in purine and the C5-H or C6-H bond in uracil bases. The review focuses on Pd/Cu-catalyzed couplings between unactivated nucleoside bases with aryl halides. It also discusses cross-dehydrogenative arylations and alkenylations as well as other reactions used for modification of nucleoside bases that avoid the use of organometallic precursors and involve direct C-H bond activation in at least one substrate. The scope and efficiency of these coupling reactions along with some mechanistic considerations are discussed.
Oxidative addition of C--H bonds in organic molecules to transition metal centers
International Nuclear Information System (INIS)
Bergman, R.G.
1989-04-01
Alkanes are among the most chemically inert organic molecules. They are reactive toward a limited range of reagents, such as highly energetic free radicals and strongly electrophilic and oxidizing species. This low reactivity is a consequence of the C--H bond energies in most saturated hydrocarbons. These values range from 90 to 98 kcal/mole for primary and secondary C--H bonds; in methane, the main constituent of natural gas, the C--H bond energy is 104 kcal/mole. This makes methane one of the most common but least reactive organic molecules in nature. This report briefly discusses the search for metal complexes capable of undergoing the C--H oxidative addition process allowing alkane chemistry to be more selective than that available using free radical reagents. 14 refs
Rhodium(III)-Catalyzed Amidation of Unactivated C(sp(3) )-H Bonds.
Wang, He; Tang, Guodong; Li, Xingwei
2015-10-26
Nitrogenation by direct functionalization of C-H bonds represents an important strategy for constructing C-N bonds. Rhodium(III)-catalyzed direct amidation of unactivated C(sp(3) )-H bonds is rare, especially under mild reaction conditions. Herein, a broad scope of C(sp(3) )-H bonds are amidated under rhodium catalysis in high efficiency using 3-substituted 1,4,2-dioxazol-5-ones as the amide source. The protocol broadens the scope of rhodium(III)-catalyzed C(sp(3) )-H activation chemistry, and is applicable to the late-stage functionalization of natural products. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Silaev, M. A.
2018-06-01
We develop a theory based on the formalism of quasiclassical Green's functions to study the spin dynamics in superfluid ^3He. First, we derive kinetic equations for the spin-dependent distribution function in the bulk superfluid reproducing the results obtained earlier without quasiclassical approximation. Then, we consider spin dynamics near the surface of fully gapped ^3He-B-phase taking into account spin relaxation due to the transitions in the spectrum of localized fermionic states. The lifetimes of longitudinal and transverse spin waves are calculated taking into account the Fermi-liquid corrections which lead to a crucial modification of fermionic spectrum and spin responses.
Observations of high spin states in {sup 179}Au
Energy Technology Data Exchange (ETDEWEB)
Carpenter, M.P.; Ahmad, I.; Blumenthal, D.J. [and others
1995-08-01
As part of a current study on the properties of the {pi} i{sub 13/2} intruder state in the A = 175-190 region, we conducted an experiment at ATLAS to observe high spin states in {sup 179}Au utilizing the reaction {sup 144}Sm({sup 40}Ar,p4n) at beam energies of 207 MeV and 215 MeV. To aid in the identification of {sup 179}Au, and to filter out the large amount of events from fission by-products, the Fragment Mass Analyzer was utilized in conjunction with ten Compton-suppression germanium detectors. In total, 11 x 10{sup 6} {gamma}-{gamma} and 4 x 10{sup 5} {gamma}-recoil events were collected. By comparing {gamma}-rays in coincidence with an A = 179 recoil mass gate and {gamma}-rays in coincidence with Au K{alpha} and K{beta} X-rays, ten {gamma}-rays were identified as belonging to {sup 179}Au. Based on {gamma}-ray coincidence relationships and on comparisons with neighboring odd-A Au nuclei, we constructed a tentative level scheme and assigned a rotational-like sequence to the {pi} i{sub 13/2} proton configuration.
Memory-built-in quantum cloning in a hybrid solid-state spin register
Wang, W.-B.; Zu, C.; He, L.; Zhang, W.-G.; Duan, L.-M.
2015-07-01
As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude. The realization of a cloning machine with built-in quantum memory provides a key step for application of quantum cloning in quantum information science.
International Nuclear Information System (INIS)
Liu Jia; Xiao Jingling
2006-01-01
We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron areal density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the polaron are more stable than electron's.
DEFF Research Database (Denmark)
Zhang, Wenkai; Kjær, Kasper Skov; Alonso-Mori, Roberto
2017-01-01
iron complexes with four cyanide (CN-;) ligands and one 2,2′-bipyridine (bpy) ligand. This enables MLCT excited state and metal-centered excited state energies to be manipulated with partial independence and provides a path to suppressing spin crossover. We have combined X-ray Free-Electron Laser (XFEL...... state lifetime of iron based complexes due to spin crossover-the extremely fast intersystem crossing and internal conversion to high spin metal-centered excited states. We revitalize a 30 year old synthetic strategy for extending the MLCT excited state lifetimes of iron complexes by making mixed ligand...
Classical and quantum 'EPR'-spin correlations in the triplet state
International Nuclear Information System (INIS)
Barut, A.O.; Bozic, M.
1987-01-01
Quantum correlations and joint probabilities in the triplet state as well as the correlations of components of two correlated classical spin vectors, are evaluated. Correlations in the states with |S tot z |=1 are different from correlations in the state with S tot z =0 which may serve to distinguish different states of the triplet. As in the singlet case, we can reproduce quantum correlations by correlated classical spin vectors which also provide a precision of the notion of ''parallel spins''. Triplet state correlations could in principle be measured, for example, in the decay reaction J/ψ → e + e - for which there is a sufficiently large branching ratio. (author). 12 refs
Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling
Sakamoto, Ryohei; Ono, Yosuke; Hatsuda, Rei; Shiina, Kenta; Arahata, Emiko; Mori, Hiroyuki
2017-07-01
We study an effect of spin-1/2 fermions on the ground state of a Bose system with equal Rashba and Dresselhaus spin-orbit coupling. By using mean-field and tight-binding approximations, we show the ground state phase diagram of the Bose system in the spin-orbit coupled Bose-Fermi mixture and find that the characteristic phase domain, where a spin current of fermions may be induced, can exist even in the presence of a significantly large number of fermions.
Coupling a Surface Acoustic Wave to an Electron Spin in Diamond via a Dark State
Directory of Open Access Journals (Sweden)
D. Andrew Golter
2016-12-01
Full Text Available The emerging field of quantum acoustics explores interactions between acoustic waves and artificial atoms and their applications in quantum information processing. In this experimental study, we demonstrate the coupling between a surface acoustic wave (SAW and an electron spin in diamond by taking advantage of the strong strain coupling of the excited states of a nitrogen vacancy center while avoiding the short lifetime of these states. The SAW-spin coupling takes place through a Λ-type three-level system where two ground spin states couple to a common excited state through a phonon-assisted as well as a direct dipole optical transition. Both coherent population trapping and optically driven spin transitions have been realized. The coherent population trapping demonstrates the coupling between a SAW and an electron spin coherence through a dark state. The optically driven spin transitions, which resemble the sideband transitions in a trapped-ion system, can enable the quantum control of both spin and mechanical degrees of freedom and potentially a trapped-ion-like solid-state system for applications in quantum computing. These results establish an experimental platform for spin-based quantum acoustics, bridging the gap between spintronics and quantum acoustics.
Rizov, V A; Todorov, I T
1975-01-01
A recently proposed local quasipotential equation is reviewed and applied to the electromagnetic interaction of a spin-0 and a spin-/sup 1///sub 2/ particle. The Dirac particle is treated in a covariant two- component formalism in the neighbourhood of the mass shell. The fine structure of the bound state energy levels and the main part of the Lamb shift (of order alpha /sup 5/In(1/ alpha ) are evaluated with full account of relativistic recoil effects (without using any inverse mass expansion). Possible relevance of the techniques developed in this paper to fine structure calculations for meso-atomic systems is pointed out. (14 refs).
Tracking excited-state charge and spin dynamics in iron coordination complexes
DEFF Research Database (Denmark)
Zhang, Wenkai; Alonso-Mori, Roberto; Bergmann, Uwe
2014-01-01
to spin state, can elucidate the spin crossover dynamics of [Fe(2,2'-bipyridine)(3)](2+) on photoinduced metal-to-ligand charge transfer excitation. We are able to track the charge and spin dynamics, and establish the critical role of intermediate spin states in the crossover mechanism. We anticipate......Crucial to many light-driven processes in transition metal complexes is the absorption and dissipation of energy by 3d electrons(1-4). But a detailed understanding of such non-equilibrium excited-state dynamics and their interplay with structural changes is challenging: a multitude of excited...... states and possible transitions result in phenomena too complex to unravel when faced with the indirect sensitivity of optical spectroscopy to spin dynamics(5) and the flux limitations of ultrafast X-ray sources(6,7). Such a situation exists for archetypal poly-pyridyl iron complexes, such as [Fe(2...
International Nuclear Information System (INIS)
Pommeret, Stanislas; Leicknam, Jean-Claude; Bratos, Savo; Musat, Raluca; Renault, Jean Philippe
2009-01-01
The published work on H bond dynamics mainly refers to diluted solutions HDO/D 2 O rather than to normal water. The reasons for this choice are both theoretical and experimental. Mechanical isolation of the OH vibrator eliminating the resonant energy transfer makes it a better probe of the local H bond network, while the dilution in heavy water reduces the infrared absorption, which permits the use of thicker experimental cells. The isotopic substitution does not alter crucially the nature of the problem. The length r of an OH . . . O group is statistically distributed over a large interval comprised between 2.7 and 3.2 A with a mean value r 0 = 2.86 A. Liquid water may thus be viewed as a mixture of hydrogen bonds of different length. Two important characteristics of hydrogen bonding must be mentioned. (i) The OH stretching vibrations are strongly affected by this interaction. The shorter the length r of the hydrogen bond, the strongest the H bond link and the lower is its frequency ω: the covalent OH bond energy is lent to the OH. . .O bond and reinforces the latter. A number of useful relationships between ω and r were published to express this correlation. The one adopted in our previous work is the relationship due to Mikenda. (ii) Not only the OH vibrations, but also the HDO rotations are influenced noticeably by hydrogen bonding. This is due to steric forces that hinder the HDO rotations. As they are stronger in short than in long hydrogen bonds, rotations are slower in the first case than in the second. This effect was only recently discovered, but its existence is hardly to be contested. In the present contribution, we want to revisit the relationship between the frequency of the OH vibrator and the distance OH. . .O.
High-fidelity state transfer over an unmodulated linear XY spin chain
International Nuclear Information System (INIS)
Bishop, C. Allen; Ou Yongcheng; Byrd, Mark S.; Wang Zhaoming
2010-01-01
We provide a class of initial encodings that can be sent with a high fidelity over an unmodulated, linear, XY spin chain. As an example, an average fidelity of 96% can be obtained using an 11-spin encoding to transmit a state over a chain containing 10 000 spins. An analysis of the magnetic-field dependence is given, and conditions for field optimization are provided.
Spectroscopy of high-spin states of 206Po
International Nuclear Information System (INIS)
Baxter, A.M.; Byrne, A.P.; Dracoulis, G.D.; Bark, R.A.; Riess, F.; Stuchbery, A.E.; Kruse, M.C.; Poletti, A.R.
1990-05-01
The yrast and near-yrast energy levels of 206 Po have been investigated to over 9 MeV excitation and up to spins with J=24. The measure-ments consisted of γ-γ coincidence data, internal-conversion-electron spectra, time spectra of γ-rays relative to a pulsed beam, excitation functions and γ-ray angular distributions. Two new isomers, with lifetime in the one-nonasecond range,were found. The observed structure is compared with the predictions of empirical shell-model calculations in which 206 Po is regarded as a 208 Pb core with two valence protons and four valence neutron holes. The agreement is generaly satisfactory for the observed odd-parity levels and for even parity levels with J > 12; those with J = 6 to 12 are better accounted for by weak coupling of two valence protons to a 204 Pb core in its 0 + 1, 2 + 1 and 4 + 1 states. 33 refs., 7 tabs., 12 figs
Gyromagnetic factors for high spin states in the actinides
International Nuclear Information System (INIS)
Ring, P.
1984-01-01
The cranked Hartree-Fock-Bogoliubov theory was used for a systematic investigation of gyromagnetic factors in the yrast states of even-even actinide nuclei. The theory used was the most simplified version with fixed deformation and gap parameters, that is, so-called rotating shell model. The gyromagnetic factor g and the contribution gsub(p) and gsub(n) were obtained for a large number of nuclei in the actinide region. The aligned angular momenta for protons and for neutrons are shown in the same actinide region. The general behaviour of g-factor was able to be understood in terms of simple rules: (i) For fixed proton number, neutron alignment becomes more difficult with increasing the neutron number, and vice versa. (ii) A sudden neutron alignment was observed for N=140 and N=146, and a sudden proton alignment was also observed for Z=94. The alignment between these critical numbers was smooth. The pattern obtained for the values of the aligned angular momentum was clearly reflected to the g-factor, and it provided an excellent tool to study the structure of level in the high spin region. (Asami, T.)
Enantioselective carbenoid insertion into C(sp3–H bonds
Directory of Open Access Journals (Sweden)
J. V. Santiago
2016-05-01
Full Text Available The enantioselective carbenoid insertion into C(sp3–H bonds is an important tool for the synthesis of complex molecules due to the high control of enantioselectivity in the formation of stereogenic centers. This paper presents a brief review of the early issues, related mechanistic studies and recent applications on this chemistry area.
Snapshots of the “breaking” of the H–H bond in the oxidative ...
Indian Academy of Sciences (India)
Snapshots of the “breaking” of the H–H bond in the oxidative addition of H2 to a metal centre. SAIKAT DUTTA and BALAJI R JAGIRDAR*. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012 e-mail: jagirdar@ipc.iisc.ernet.in. Abstract. Three new monocationic molecular hydrogen ...
Rh(III-catalyzed directed C–H bond amidation of ferrocenes with isocyanates
Directory of Open Access Journals (Sweden)
Satoshi Takebayashi
2012-10-01
Full Text Available [RhCp*(OAc2(H2O] [Cp* = pentamethylcyclopentadienyl] catalyzed the C–H bond amidation of ferrocenes possessing directing groups with isocyanates in the presence of 2 equiv/Rh of HBF4·OEt2. A variety of disubstituted ferrocenes were prepared in high yields, or excellent diastereoselectivities.
Discovering H-bonding rules in crystals with inductive logic programming.
Ando, Howard Y; Dehaspe, Luc; Luyten, Walter; Van Craenenbroeck, Elke; Vandecasteele, Henk; Van Meervelt, Luc
2006-01-01
In the domain of crystal engineering, various schemes have been proposed for the classification of hydrogen bonding (H-bonding) patterns observed in 3D crystal structures. In this study, the aim is to complement these schemes with rules that predict H-bonding in crystals from 2D structural information only. Modern computational power and the advances in inductive logic programming (ILP) can now provide computational chemistry with the opportunity for extracting structure-specific rules from large databases that can be incorporated into expert systems. ILP technology is here applied to H-bonding in crystals to develop a self-extracting expert system utilizing data in the Cambridge Structural Database of small molecule crystal structures. A clear increase in performance was observed when the ILP system DMax was allowed to refer to the local structural environment of the possible H-bond donor/acceptor pairs. This ability distinguishes ILP from more traditional approaches that build rules on the basis of global molecular properties.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
International Nuclear Information System (INIS)
Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam; Singh, Chandan K.; Kabir, Mukul; Thakur, Gohil S.; Haque, Zeba; Gupta, L. C.; Ganguli, Ashok K.
2016-01-01
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
Energy Technology Data Exchange (ETDEWEB)
Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam, E-mail: goutam@iisermohali.ac.in [Department of Physical Sciences, Indian Institute of Science Education and Research Mohali, Sector 81, S. A. S. Nagar, Manauli PO 140306 (India); Singh, Chandan K.; Kabir, Mukul [Department of Physics, Indian Institute of Science Education and Research, Pune 411008 (India); Thakur, Gohil S.; Haque, Zeba; Gupta, L. C. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Ganguli, Ashok K. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Institute of Nano Science & Technology, Mohali 160064 (India)
2016-06-13
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
Robustness of spin-coupling distributions for perfect quantum state transfer
International Nuclear Information System (INIS)
Zwick, Analia; Alvarez, Gonzalo A.; Stolze, Joachim; Osenda, Omar
2011-01-01
The transmission of quantum information between different parts of a quantum computer is of fundamental importance. Spin chains have been proposed as quantum channels for transferring information. Different configurations for the spin couplings were proposed in order to optimize the transfer. As imperfections in the creation of these specific spin-coupling distributions can never be completely avoided, it is important to find out which systems are optimally suited for information transfer by assessing their robustness against imperfections or disturbances. We analyze different spin coupling distributions of spin chain channels designed for perfect quantum state transfer. In particular, we study the transfer of an initial state from one end of the chain to the other end. We quantify the robustness of different coupling distributions against perturbations and we relate it to the properties of the energy eigenstates and eigenvalues. We find that the localization properties of the systems play an important role for robust quantum state transfer.
Tunneling between edge states in a quantum spin Hall system.
Ström, Anders; Johannesson, Henrik
2009-03-06
We analyze a quantum spin Hall device with a point contact connecting two of its edges. The contact supports a net spin tunneling current that can be probed experimentally via a two-terminal resistance measurement. We find that the low-bias tunneling current and the differential conductance exhibit scaling with voltage and temperature that depend nonlinearly on the strength of the electron-electron interaction.
Simulations of ground state fluctuations in mean-field Ising spin glasses
International Nuclear Information System (INIS)
Boettcher, Stefan
2010-01-01
The scaling of fluctuations in the distribution of ground state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the extremal optimization heuristic across a range of different models on sparse and dense graphs. These models exhibit very diverse behaviors, and an asymptotic extrapolation is often complicated by higher-order corrections in size. The clearest picture, in fact, emerges from the study of graph bipartitioning, a combinatorial optimization problem closely related to spin glasses. Asides from two-spin interactions with discrete bonds, we also consider problems with Gaussian bonds and three-spin interactions, which behave quite differently
Spin-polarized states in neutron matter in a strong magnetic field
International Nuclear Information System (INIS)
Isayev, A. A.; Yang, J.
2009-01-01
Spin-polarized states in neutron matter in strong magnetic fields up to 10 18 G are considered in the model with the Skyrme effective interaction. By analyzing the self-consistent equations at zero temperature, it is shown that a thermodynamically stable branch of solutions for the spin-polarization parameter as a function of density corresponds to the negative spin polarization when the majority of neutron spins are oriented opposite to the direction of the magnetic field. Besides, beginning from some threshold density dependent on magnetic field strength, the self-consistent equations also have two other branches of solutions for the spin-polarization parameter with the positive spin polarization. The free energy corresponding to one of these branches turns out to be very close to that of the thermodynamically preferable branch. As a consequence, in a strong magnetic field, the state with the positive spin polarization can be realized as a metastable state in the high-density region in neutron matter, which, under decreasing density, at some threshold density changes to a thermodynamically stable state with the negative spin polarization.
Energy Technology Data Exchange (ETDEWEB)
Berman, Gennady P [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Bishop, Alan R [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Chernobrod, Boris M [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Hawley, Marilyn E [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Brown, Geoffrey W [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Tsifrinovich, Vladimir I [Polytechnic University, Brooklyn, NY 11201 (United States)
2006-05-15
A novel approach for measurement of single electron and nuclear spin states is suggested. Our approach is based on optically detected magnetic resonance in a nano-probe located at the apex of an AFM tip. The method provides single electron spin sensitivity with nano-scale spatial resolution.
International Nuclear Information System (INIS)
Berman, Gennady P; Bishop, Alan R; Chernobrod, Boris M; Hawley, Marilyn E; Brown, Geoffrey W; Tsifrinovich, Vladimir I
2006-01-01
A novel approach for measurement of single electron and nuclear spin states is suggested. Our approach is based on optically detected magnetic resonance in a nano-probe located at the apex of an AFM tip. The method provides single electron spin sensitivity with nano-scale spatial resolution
A quaternionic map for the steady states of the Heisenberg spin-chain
Energy Technology Data Exchange (ETDEWEB)
Mehta, Mitaxi P., E-mail: mitaxi.mehta@ahduni.edu.in [IICT, Ahmedabad University, Opp. IIM, Navrangpura, Ahmedabad (India); Dutta, Souvik; Tiwari, Shubhanshu [BITS-Pilani, K.K. Birla Goa campus, Goa (India)
2014-01-17
We show that the steady states of the classical Heisenberg XXX spin-chain in an external magnetic field can be found by iterations of a quaternionic map. A restricted model, e.g., the xy spin-chain is known to have spatially chaotic steady states and the phase space occupied by these chaotic states is known to go through discrete changes as the field strength is varied. The same phenomenon is studied for the xxx spin-chain. It is seen that in this model the phase space volume varies smoothly with the external field.
A quaternionic map for the steady states of the Heisenberg spin-chain
International Nuclear Information System (INIS)
Mehta, Mitaxi P.; Dutta, Souvik; Tiwari, Shubhanshu
2014-01-01
We show that the steady states of the classical Heisenberg XXX spin-chain in an external magnetic field can be found by iterations of a quaternionic map. A restricted model, e.g., the xy spin-chain is known to have spatially chaotic steady states and the phase space occupied by these chaotic states is known to go through discrete changes as the field strength is varied. The same phenomenon is studied for the xxx spin-chain. It is seen that in this model the phase space volume varies smoothly with the external field.
Concerning moderate seniority mixing and the high spin states of some N=50 isotones
International Nuclear Information System (INIS)
Amusa, A.
1987-11-01
The high spin states of some N=50 isotones are studied in a shell model scheme involving the restriction of the valence nucleons to 2p 1/2 and 1g 9/2 orbits as well as the use of an interaction that has slight seniority non-conservation. Our results indicate that the high spin states of these nuclei, in direct contrast to their low spin states, have extra-(2p 1/2 ,1g 9/2 ) n space contributions that support violation of seniority conservation. (author). 17 refs, 2 figs, 1 tab
Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.
2015-11-01
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the
He, Pan; Zhang, Steven S.-L.; Zhu, Dapeng; Liu, Yang; Wang, Yi; Yu, Jiawei; Vignale, Giovanni; Yang, Hyunsoo
2018-05-01
Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical importance for the realization of topological insulator devices, but the main technique currently available is spin- and angle-resolved photoemission spectroscopy. Here we reveal a close link between the spin texture and a new kind of magnetoresistance, which depends on the relative orientation of the current with respect to the magnetic field as well as the crystallographic axes, and scales linearly with both the applied electric and magnetic fields. This bilinear magnetoelectric resistance can be used to map the spin texture of topological surface states by simple transport measurements. For a prototypical Bi2Se3 single layer, we can map both the in-plane and out-of-plane components of the spin texture (the latter arising from hexagonal warping). Theoretical calculations suggest that the bilinear magnetoelectric resistance originates from conversion of a non-equilibrium spin current into a charge current under application of the external magnetic field.
Improved spin squeezing of an atomic ensemble through internal state control
Hemmer, Daniel; Montano, Enrique; Deutsch, Ivan; Jessen, Poul
2016-05-01
Squeezing of collective atomic spins is typically generated by quantum backaction from a QND measurement of the relevant spin component. In this scenario the degree of squeezing is determined by the measurement resolution relative to the quantum projection noise (QPN) of a spin coherent state (SCS). Greater squeezing can be achieved through optimization of the 3D geometry of probe and atom cloud, or by placing the atoms in an optical cavity. We explore here a complementary strategy that relies on quantum control of the large internal spin available in alkali atoms such as Cs. Using a combination of rf and uw magnetic fields, we coherently map the internal spins in our ensemble from the SCS (| f = 4, m = 4>) to a ``cat'' state which is an equal superposition of | f = 4, m = 4>and | f = 4, m = -4>. This increases QPN by a factor of 2 f = 8 relative to the SCS, and therefore the amount of backaction and spin-spin entanglement produced by our QND measurement. In a final step, squeezing generated in the cat state basis can be mapped back to the SCS basis, where it corresponds to increased squeezing of the physical spin. Our experiments suggest that up to 8dB of metrologically useful squeezing can be generated in this way, compared to ~ 3 dB in an otherwise identical experiment starting from a SCS.
Spin-state studies with XES and RIXS: From static to ultrafast
International Nuclear Information System (INIS)
Vankó, György; Bordage, Amélie; Glatzel, Pieter; Gallo, Erik; Rovezzi, Mauro; Gawelda, Wojciech; Galler, Andreas; Bressler, Christian; Doumy, Gilles; March, Anne Marie; Kanter, Elliot P.; Young, Linda; Southworth, Stephen H.; Canton, Sophie E.; Uhlig, Jens; Smolentsev, Grigory; Sundström, Villy; Haldrup, Kristoffer; Brandt van Driel, Tim; Nielsen, Martin M.
2013-01-01
Highlights: ► We study light-induced spin-state transition of Fe(II) complexes in solution. ► Laser-pump-X-ray-probe spectroscopy is extended to MHz repetition rates. ► XES and RIXS compare well with the static spectra at thermal spin transition. ► The typical assumptions used in XES line shape analysis are validated. -- Abstract: We report on extending hard X-ray emission spectroscopy (XES) along with resonant inelastic X-ray scattering (RIXS) to study ultrafast phenomena in a pump-probe scheme at MHz repetition rates. The investigated systems include low-spin (LS) Fe II complex compounds, where optical pulses induce a spin-state transition to their (sub)nanosecond-lived high-spin (HS) state. Time-resolved XES clearly reflects the spin-state variations with very high signal-to-noise ratio, in agreement with HS–LS difference spectra measured at thermal spin crossover, and reference HS–LS systems in static experiments, next to multiplet calculations. The 1s2p RIXS, measured at the Fe 1s pre-edge region, shows variations after laser excitation, which are consistent with the formation of the HS state. Our results demonstrate that X-ray spectroscopy experiments with overall rather weak signals, such as RIXS, can now be reliably exploited to study chemical and physical transformations on ultrafast time scales
Spin-state blockade in Te6+-substituted electron-doped LaCoO3
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.
Ligare, Martin
2016-05-01
Multiple-pulse NMR experiments are a powerful tool for the investigation of molecules with coupled nuclear spins. The product operator formalism provides a way to understand the quantum evolution of an ensemble of weakly coupled spins in such experiments using some of the more intuitive concepts of classical physics and semi-classical vector representations. In this paper I present a new way in which to interpret the quantum evolution of an ensemble of spins. I recast the quantum problem in terms of mixtures of pure states of two spins whose expectation values evolve identically to those of classical moments. Pictorial representations of these classically evolving states provide a way to calculate the time evolution of ensembles of weakly coupled spins without the full machinery of quantum mechanics, offering insight to anyone who understands precession of magnetic moments in magnetic fields.
International Nuclear Information System (INIS)
Boisbouvier, Jerome; Brutscher, Bernhard; Simorre, Jean-Pierre; Marion, Dominique
1999-01-01
A set of new NMR pulse sequences has been designed for the measurement of 13 C relaxation rate constants in RNA and DNA bases: the spin-lattice relaxation rate constant R(C z ), the spin-spin relaxation rate constant R(C + ), and the CSA-dipolar cross-correlated relaxation rate constant Γ C,CH xy . The use of spin-state selective correlation techniques provides increased sensitivity and spectral resolution. Sensitivity optimised C-C filters are included in the pulse schemes for the suppression of signals originating from undesired carbon isotopomers. The experiments are applied to a 15% 13 C-labelled 33-mer RNA-theophylline complex. The measured R(C + )/Γ C,CH xy ratios indicate that 13 C CSA tensors do not vary significantly for the same type of carbon (C 2 , C 6 , C 8 ), but that they differ from one type to another. In addition, conformational exchange effects in the RNA bases are detected as a change in the relaxation decay of the narrow 13 C doublet component when varying the spacing of a CPMG pulse train. This new approach allows the detection of small exchange effects with a higher precision compared to conventional techniques
Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems.
Li, Zhendong; Chan, Garnet Kin-Lic
2017-06-13
We present a new wave function ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix renormalization group (DMRG). Specifically, spin-projected matrix product states (SP-MPS) are constructed as [Formula: see text], where [Formula: see text] is the spin projector for total spin S and |Ψ MPS (N,M) ⟩ is an MPS wave function with a given particle number N and spin projection M. This new ansatz possesses several attractive features: (1) It provides a much simpler route to achieve spin adaptation (i.e., to create eigenfunctions of Ŝ 2 ) compared to explicitly incorporating the non-Abelian SU(2) symmetry into the MPS. In particular, since the underlying state |Ψ MPS (N,M) ⟩ in the SP-MPS uses only Abelian symmetries, one does not need the singlet embedding scheme for nonsinglet states, as normally employed in spin-adapted DMRG, to achieve a single consistent variationally optimized state. (2) Due to the use of |Ψ MPS (N,M) ⟩ as its underlying state, the SP-MPS can be closely connected to broken-symmetry mean-field states. This allows one to straightforwardly generate the large number of broken-symmetry guesses needed to explore complex electronic landscapes in magnetic systems. Further, this connection can be exploited in the future development of quantum embedding theories for open-shell systems. (3) The sum of MPOs representation for the Hamiltonian and spin projector [Formula: see text] naturally leads to an embarrassingly parallel algorithm for computing expectation values and optimizing SP-MPS. (4) Optimizing SP-MPS belongs to the variation-after-projection (VAP) class of spin-projected theories. Unlike usual spin-projected theories based on determinants, the SP-MPS ansatz can be made essentially exact simply by increasing the bond dimensions in |Ψ MPS (N,M) ⟩. Computing excited states is also simple by imposing orthogonality constraints
New high spin states and isomers in the {sup 208}Pb and {sup 207}Pb nuclei
Energy Technology Data Exchange (ETDEWEB)
Broda, R.; Wrzesinski, J.; Pawlat, T. [and others
1996-12-31
The two most prominent examples of the heavy doubly closed shell (DCS) nuclei, {sup 208}Pb and {sup 132}Sn, are not accessible by conventional heavy-ion fusion processes populating high-spin states. This experimental difficulty obscured for a long time the investigation of yrast high-spin states in both DCS and neighboring nuclei and consequently restricted the study of the shell model in its most attractive regions. Recent technical development of multidetector gamma arrays opened new ways to exploit more complex nuclear processes which populate the nuclei of interest with suitable yields for gamma spectroscopy and involve population of moderately high spin states. This new possibility extended the range of accessible spin values and is a promising way to reach new yrast states. Some of these states are expected to be of high configurational purity and can be a source of important shell model parameters which possibly can be used later to check the validity of the spherical shell model description at yet higher spin and higher excitation energy. The nuclei in the closest vicinity of {sup 132}Sn are produced in spontaneous fission and states with spin values up to I=14 can be reached in fission gamma spectroscopy studies with the presently achieved sensitivity of gamma arrays. New results on yrast states in the {sup 134}Te and {sup 135}I nuclei populated in fission of the {sup 248}Cm presented at this conference illustrate such application of the resolving power offered by modern gamma techniques.
Direct α-C-H bond functionalization of unprotected cyclic amines
Chen, Weijie; Ma, Longle; Paul, Anirudra; Seidel, Daniel
2018-02-01
Cyclic amines are ubiquitous core structures of bioactive natural products and pharmaceutical drugs. Although the site-selective abstraction of C-H bonds is an attractive strategy for preparing valuable functionalized amines from their readily available parent heterocycles, this approach has largely been limited to substrates that require protection of the amine nitrogen atom. In addition, most methods rely on transition metals and are incompatible with the presence of amine N-H bonds. Here we introduce a protecting-group-free approach for the α-functionalization of cyclic secondary amines. An operationally simple one-pot procedure generates products via a process that involves intermolecular hydride transfer to generate an imine intermediate that is subsequently captured by a nucleophile, such as an alkyl or aryl lithium compound. Reactions are regioselective and stereospecific and enable the rapid preparation of bioactive amines, as exemplified by the facile synthesis of anabasine and (-)-solenopsin A.
Physical States and BRST Operators for Higher-spin $W$ Strings
Liu, Yu-Xiao; Wei, Shao-Wen; Zhang, Li-Jie; Ren, Ji-Rong
2008-01-01
In this paper, we mainly investigate the $W_{2,s}^{M}\\otimes W_{2,s}^{L}$ system, in which the matter and the Liouville subsystems generate $W_{2,s}^{M}$ and $W_{2,s}^L$ algebras respectively. We first give a brief discussion of the physical states for corresponding $W$ stings. The lower states are given by freezing the spin-2 and spin-$s$ currents. Then, introducing two pairs of ghost-like fields, we give the realizations of $W_{1,2,s}$ algebras. Based on these linear realizations, BRST oper...
Preparing Pseudo-Pure States in a Quadrupolar Spin System Using Optimal Control
International Nuclear Information System (INIS)
Tan Yi-Peng; Li Jun; Zhou Xian-Yi; Peng Xin-Hua; Du Jiang-Feng; Nie Xin-Fang; Chen Hong-Wei
2012-01-01
Pseudo-pure state (PPS) preparation is crucial in nuclear magnetic resonance quantum computation. There have been some methods in spin-1/2 systems and a few attempts in quadrupolar spin systems. As optimal control via gradient ascent pulses engineering (GRAPE) has been widely used in quantum information science, we apply this technique to PPS preparation in quadrupolar spin systems. This approach shows an effective and fast quantum control method for both the state preparation and the realization of quantum gates in quadrupolar systems
Solid-state nuclear-spin quantum computer based on magnetic resonance force microscopy
International Nuclear Information System (INIS)
Berman, G. P.; Doolen, G. D.; Hammel, P. C.; Tsifrinovich, V. I.
2000-01-01
We propose a nuclear-spin quantum computer based on magnetic resonance force microscopy (MRFM). It is shown that an MRFM single-electron spin measurement provides three essential requirements for quantum computation in solids: (a) preparation of the ground state, (b) one- and two-qubit quantum logic gates, and (c) a measurement of the final state. The proposed quantum computer can operate at temperatures up to 1 K. (c) 2000 The American Physical Society
Cobalt-Catalyzed, Aminoquinoline-Directed sp2 C-H Bond Alkenylation by Alkynes**
Grigorjeva, Liene; Daugulis, Olafs
2014-01-01
We have developed a method for cobalt-catalyzed, aminoquinoline- and picolinamide-directed sp2 C-H bond alkenylation by alkynes. Method shows excellent functional group tolerance and both internal and terminal alkynes are competent substrates for the coupling. The reaction employs Co(OAc)2*4H2O catalyst, Mn(OAc)2 cocatalyst, and oxygen from air as a terminal oxidant. PMID:25060365
Vadola, Paul A.; Sames, Dalibor
2010-01-01
We report a catalytic intramolecular coupling between terminal unactivated alkynes and sp3 C-H bonds via the through-space hydride transfer (HT-cyclization of alkynes). This method enables one-step preparation of complex heterocyclic compounds by α-alkenylation of readily available cyclic ethers and amines. We show that PtI4 is an effective Lewis acid catalyst for the activation of terminal alkynes for the hydride attack and subsequent C-C bond formation. In addition, we have shown that the activity of neutral platinum salts (PtXn) can be modulated by the halide ligands. This modulation in turn allows for fine-tuning of the platinum center reactivity to match the reactivity and stability of selected substrates and products. PMID:19852462
Zhovtobriukh, Iurii; Besley, Nicholas A; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G M
2018-04-14
The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b 1 ) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b 1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b 1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b 1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.
Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G. M.
2018-04-01
The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.
Sharma, Ankit; Hartwig, John F
2013-11-27
We report the enantioselective functionalization of allylic C-H bonds in terminal alkenes by a strategy involving the installation of a temporary functional group at the terminal carbon atom by C-H bond functionalization, followed by the catalytic diversification of this intermediate with a broad scope of reagents. The method consists of a one-pot sequence of palladium-catalyzed allylic C-H bond oxidation under neutral conditions to form linear allyl benzoates, followed by iridium-catalyzed allylic substitution. This overall transformation forms a variety of chiral products containing a new C-N, C-O, C-S, or C-C bond at the allylic position in good yield with a high branched-to-linear selectivity and excellent enantioselectivity (ee ≤97%). The broad scope of the overall process results from separating the oxidation and functionalization steps; by doing so, the scope of nucleophile encompasses those sensitive to direct oxidative functionalization. The high enantioselectivity of the overall process is achieved by developing an allylic oxidation that occurs without acid to form the linear isomer with high selectivity. These allylic functionalization processes are amenable to an iterative sequence leading to (1,n)-functionalized products with catalyst-controlled diastereo- and enantioselectivity. The utility of the method in the synthesis of biologically active molecules has been demonstrated.
Emergent Chiral Spin State in the Mott Phase of a Bosonic Kane-Mele-Hubbard Model
Plekhanov, Kirill; Vasić, Ivana; Petrescu, Alexandru; Nirwan, Rajbir; Roux, Guillaume; Hofstetter, Walter; Le Hur, Karyn
2018-04-01
Recently, the frustrated X Y model for spins 1 /2 on the honeycomb lattice has attracted a lot of attention in relation with the possibility to realize a chiral spin liquid state. This model is relevant to the physics of some quantum magnets. Using the flexibility of ultracold atom setups, we propose an alternative way to realize this model through the Mott regime of the bosonic Kane-Mele-Hubbard model. The phase diagram of this model is derived using bosonic dynamical mean-field theory. Focusing on the Mott phase, we investigate its magnetic properties as a function of frustration. We do find an emergent chiral spin state in the intermediate frustration regime. Using exact diagonalization we study more closely the physics of the effective frustrated X Y model and the properties of the chiral spin state. This gapped phase displays a chiral order, breaking time-reversal and parity symmetry, but is not topologically ordered (the Chern number is zero).
Energy Technology Data Exchange (ETDEWEB)
Reinthaler, Rolf W.; Tkachov, Grigory; Hankiewicz, Ewelina M. [Faculty of Physics and Astrophysics, University of Wuerzburg, Wuerzburg (Germany)
2015-07-01
Finding signatures of unconventional superconductivity in Quantum Spin Hall systems is one of the challenges of solid state physics. Here we induce superconductivity in a 3D topological insulator thin film to cause the formation of helical edge states, which are protected against backscattering even in finite magnetic fields. Above a critical in-plane magnetic field, which is much smaller than the critical field of typical superconductors, the quasi-particle gap closes, giving rise to energy-dependent spin polarization. In this regime the spin-polarized edge state superconductivity can be detected by Andreev reflection. We propose measurement setups to experimentally observe the spin-dependent excess current and dI/dV characteristics.
Quantum Correlation in Matrix Product States of One-Dimensional Spin Chains
International Nuclear Information System (INIS)
Zhu Jing-Min
2015-01-01
For our proposed composite parity-conserved matrix product state (MPS), if only a spin block length is larger than 1, any two such spin blocks have correlation including classical correlation and quantum correlation. Both the total correlation and the classical correlation become larger than that in any subcomponent; while the quantum correlations of the two nearest-neighbor spin blocks and the two next-nearest-neighbor spin blocks become smaller and for other conditions the quantum correlation becomes larger, i.e., the increase or the production of the long-range quantum correlation is at the cost of reducing the short-range quantum correlation, which deserves to be investigated in the future; and the ration of the quantum correlation to the total correlation monotonically decreases to a steady value as the spacing spin length increasing. (paper)
International Nuclear Information System (INIS)
Haag, M.; Brandt, B. van den; Eichhorn, T.R.; Hautle, P.; Wenckebach, W.Th.
2012-01-01
In a test of principle a neutron spin filter has been built, which is based on dynamic nuclear polarization (DNP) using photo-excited triplet states. This DNP method has advantages over classical concepts as the requirements for cryogenic equipment and magnets are much relaxed: the spin filter is operated in a field of 0.3 T at a temperature of about 100 K and has performed reliably over periods of several weeks. The neutron beam was also used to analyze the polarization of the target employed as a spin filter. We obtained an independent measurement of the proton spin polarization of ∼0.13 in good agreement with the value determined with NMR. Moreover, the neutron beam was used to measure the proton spin polarization as a function of position in the naphthalene sample. The polarization was found to be homogeneous, even at low laser power, in contradiction to existing models describing the photo-excitation process.
Quantum phase transitions in matrix product states of one-dimensional spin-1 chains
International Nuclear Information System (INIS)
Zhu Jingmin
2014-01-01
We present a new model of quantum phase transitions in matrix product systems of one-dimensional spin-1 chains and study the phases coexistence phenomenon. We find that in the thermodynamic limit the proposed system has three different quantum phases and by adjusting the control parameters we are able to realize any phase, any two phases equal coexistence and the three phases equal coexistence. At every critical point the physical quantities including the entanglement are not discontinuous and the matrix product system has long-range correlation and N-spin maximal entanglement. We believe that our work is helpful for having a comprehensive understanding of quantum phase transitions in matrix product states of one-dimensional spin chains and of certain directive significance to the preparation and control of one-dimensional spin lattice models with stable coherence and N-spin maximal entanglement. (author)
Quantum correlation properties in Matrix Product States of finite-number spin rings
Zhu, Jing-Min; He, Qi-Kai
2018-02-01
The organization and structure of quantum correlation (QC) of quantum spin-chains are very rich and complex. Hence the depiction and measures about the QC of finite-number spin rings deserved to be investigated intensively by using Matrix Product States(MPSs) in addition to the case with infinite-number. Here the dependencies of the geometric quantum discord(GQD) of two spin blocks on the total spin number, the spacing spin number and the environment parameter are presented in detail. We also compare the GQD with the total correlation(TC) and the classical correlation(CC) and illustrate its characteristics. Predictably, our findings may provide the potential of designing the optimal QC experimental detection proposals and pave the way for the designation of optimal quantum information processing schemes.
International Nuclear Information System (INIS)
Guta, Madalin; Bowles, Peter; Adesso, Gerardo
2010-01-01
A successful state-transfer (or teleportation) experiment must perform better than the benchmark set by the 'best' measure and prepare procedure. We consider the benchmark problem for the following families of states: (i) displaced thermal equilibrium states of a given temperature; (ii) independent identically prepared qubits with a completely unknown state. For the first family we show that the optimal procedure is heterodyne measurement followed by the preparation of a coherent state. This procedure was known to be optimal for coherent states and for squeezed states with the 'overlap fidelity' as the figure of merit. Here, we prove its optimality with respect to the trace norm distance and supremum risk. For the second problem we consider n independent and identically distributed (i.i.d.) spin-(1/2) systems in an arbitrary unknown state ρ and look for the measurement-preparation pair (M n ,P n ) for which the reconstructed state ω n :=P n circle M n (ρ xn ) is as close as possible to the input state (i.e., parallel ω n -ρ xn parallel 1 is small). The figure of merit is based on the trace norm distance between the input and output states. We show that asymptotically with n this problem is equivalent to the first one. The proof and construction of (M n ,P n ) uses the theory of local asymptotic normality developed for state estimation which shows that i.i.d. quantum models can be approximated in a strong sense by quantum Gaussian models. The measurement part is identical to 'optimal estimation', showing that 'benchmarking' and estimation are closely related problems in the asymptotic set up.
Collective pairing states and nonunitary representations of the quasi-spin group
International Nuclear Information System (INIS)
Lorazo, B.
1975-06-01
A mathematical proof is given of the intimate connection of the physical generalized seniority states (i.e. states the excitation energy spectra of which does not depend upon the number of particles) with states transforming according to non-unitary representations of the quasi-spin group [fr
Diboson Signals via Fermi Scale Spin-One States
DEFF Research Database (Denmark)
Franzosi, Diogo Buarque; Frandsen, Mads T.; Sannino, Francesco
2015-01-01
ATLAS and CMS observe deviations from the expected background in diboson invariant mass searches of new resonances around 2 TeV. We provide a general analysis of the results in terms of spin-one resonances and find that Fermi scale composite dynamics can be the culprit. The analysis and methodolo...... can be employed for future searches at run two of the Large Hadron Collider....
The magnetic structure on the ground state of the equilateral triangular spin tube
International Nuclear Information System (INIS)
Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko
2016-01-01
The ground state of the frustrated equilateral triangular spin tube CsCrF_4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by "1"9F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.
Relativistic description of quark-antiquark bound states. Spin-independent treatment
International Nuclear Information System (INIS)
Gara, A.; Durand, B.; Durand, L.; Nickisch, L.J.
1989-01-01
We present the results of a detailed study of light- and heavy-quark--antiquark bound states in the context of the reduced Bethe-Salpeter equation with static vector and scalar interactions. In the present paper, we consider the spin-averaged spectra. Spin effects are considered in a separate paper. We find that this approach, although apparently successful for the heavy-quark b bar b and c bar c states, fails for the s bar s, l bar l, and light-heavy states. The reasons for the failure are intrinsic to the method, as we discuss. Difficulties are already evident for the c bar c states
Topological quantum phase transitions and edge states in spin-orbital coupled Fermi gases.
Zhou, Tao; Gao, Yi; Wang, Z D
2014-06-11
We study superconducting states in the presence of spin-orbital coupling and Zeeman field. It is found that a phase transition from a Fulde-Ferrell-Larkin-Ovchinnikov state to the topological superconducting state occurs upon increasing the spin-orbital coupling. The nature of this topological phase transition and its critical property are investigated numerically. Physical properties of the topological superconducting phase are also explored. Moreover, the local density of states is calculated, through which the topological feature may be tested experimentally.
Complex-network description of thermal quantum states in the Ising spin chain
Sundar, Bhuvanesh; Valdez, Marc Andrew; Carr, Lincoln D.; Hazzard, Kaden R. A.
2018-05-01
We use network analysis to describe and characterize an archetypal quantum system—an Ising spin chain in a transverse magnetic field. We analyze weighted networks for this quantum system, with link weights given by various measures of spin-spin correlations such as the von Neumann and Rényi mutual information, concurrence, and negativity. We analytically calculate the spin-spin correlations in the system at an arbitrary temperature by mapping the Ising spin chain to fermions, as well as numerically calculate the correlations in the ground state using matrix product state methods, and then analyze the resulting networks using a variety of network measures. We demonstrate that the network measures show some traits of complex networks already in this spin chain, arguably the simplest quantum many-body system. The network measures give insight into the phase diagram not easily captured by more typical quantities, such as the order parameter or correlation length. For example, the network structure varies with transverse field and temperature, and the structure in the quantum critical fan is different from the ordered and disordered phases.
Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor.
Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A J; Droghetti, Andrea; Rubio, Angel; Loth, Sebastian
2017-05-01
The ability to sense the magnetic state of individual magnetic nano-objects is a key capability for powerful applications ranging from readout of ultradense magnetic memory to the measurement of spins in complex structures with nanometer precision. Magnetic nano-objects require extremely sensitive sensors and detection methods. We create an atomic spin sensor consisting of three Fe atoms and show that it can detect nanoscale antiferromagnets through minute, surface-mediated magnetic interaction. Coupling, even to an object with no net spin and having vanishing dipolar stray field, modifies the transition matrix element between two spin states of the Fe atom-based spin sensor that changes the sensor's spin relaxation time. The sensor can detect nanoscale antiferromagnets at up to a 3-nm distance and achieves an energy resolution of 10 μeV, surpassing the thermal limit of conventional scanning probe spectroscopy. This scheme permits simultaneous sensing of multiple antiferromagnets with a single-spin sensor integrated onto the surface.
Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor
Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A. J.; Droghetti, Andrea; Rubio, Angel; Loth, Sebastian
2017-01-01
The ability to sense the magnetic state of individual magnetic nano-objects is a key capability for powerful applications ranging from readout of ultradense magnetic memory to the measurement of spins in complex structures with nanometer precision. Magnetic nano-objects require extremely sensitive sensors and detection methods. We create an atomic spin sensor consisting of three Fe atoms and show that it can detect nanoscale antiferromagnets through minute, surface-mediated magnetic interaction. Coupling, even to an object with no net spin and having vanishing dipolar stray field, modifies the transition matrix element between two spin states of the Fe atom–based spin sensor that changes the sensor’s spin relaxation time. The sensor can detect nanoscale antiferromagnets at up to a 3-nm distance and achieves an energy resolution of 10 μeV, surpassing the thermal limit of conventional scanning probe spectroscopy. This scheme permits simultaneous sensing of multiple antiferromagnets with a single-spin sensor integrated onto the surface. PMID:28560346
International Nuclear Information System (INIS)
Li, C; Lefkidis, G; Huebner, W
2010-01-01
A fully ab initio controlled ultrafast magnetooptical switching mechanism in small magnetic clusters is achieved through exploiting spin-orbit-coupling enabled Λ processes. The idea is that in the magnetic molecules a fast transition between two almost degenerate states with different spins can be triggered by a laser pulse, which leads to an electron excitation from one of the degenerate states to a highly spin-mixed state and a deexcitation to the state of opposite spin. In this paper a CO molecule is attached to one magnetic center of the clusters, which serves as an experimental marker to map the laser-induced spin manipulation to the IR spectrum of CO. The predicted spin-state-dependent CO frequencies can facilitate experimental monitoring of the processes. We show that spin flip in magnetic atoms can be achieved in structurally optimized magnetic clusters in a subpicosecond regime with linearly polarized light.
Circularly polarized near-field optical mapping of spin-resolved quantum Hall chiral edge states.
Mamyouda, Syuhei; Ito, Hironori; Shibata, Yusuke; Kashiwaya, Satoshi; Yamaguchi, Masumi; Akazaki, Tatsushi; Tamura, Hiroyuki; Ootuka, Youiti; Nomura, Shintaro
2015-04-08
We have successfully developed a circularly polarized near-field scanning optical microscope (NSOM) that enables us to irradiate circularly polarized light with spatial resolution below the diffraction limit. As a demonstration, we perform real-space mapping of the quantum Hall chiral edge states near the edge of a Hall-bar structure by injecting spin polarized electrons optically at low temperature. The obtained real-space mappings show that spin-polarized electrons are injected optically to the two-dimensional electron layer. Our general method to locally inject spins using a circularly polarized NSOM should be broadly applicable to characterize a variety of nanomaterials and nanostructures.
Impurity-induced tuning of quantum-well States in spin-dependent resonant tunneling.
Kalitsov, Alan; Coho, A; Kioussis, Nicholas; Vedyayev, Anatoly; Chshiev, M; Granovsky, A
2004-07-23
We report exact model calculations of the spin-dependent tunneling in double magnetic tunnel junctions in the presence of impurities in the well. We show that the impurity can tune selectively the spin channels giving rise to a wide variety of interesting and novel transport phenomena. The tunneling magnetoresistance, the spin polarization, and the local current can be dramatically enhanced or suppressed by impurities. The underlying mechanism is the impurity-induced shift of the quantum well states (QWSs), which depends on the impurity potential, impurity position, and the symmetry of the QWS. Copyright 2004 The American Physical Society
Spin Equilibria in Monomeric Manganocenes: Solid State Magnetic and EXAFS Studies
Energy Technology Data Exchange (ETDEWEB)
Walter, M. D.; Sofield, C. D.; Booth, C. H.; Andersen, R. A.
2009-02-09
Magnetic susceptibility measurements and X-ray data confirm that tert-butyl-substituted manganocenes [(Me{sub 3}C){sub n}C{sub 5}H{sub 5?n}]{sub 2}Mn (n = 1, 2) follow the trend previously observed with the methylated manganocenes; that is, electron-donating groups attached to the Cp ring stabilize the low-spin (LS) electronic ground state relative to Cp{sub 2}Mn and exhibit higher spin-crossover (SCO) temperatures. However, introducing three CMe{sub 3} groups on each ring gives a temperature-invariant high-spin (HS) state manganocene. The origin of the high-spin state in [1,2,4-(Me{sub 3}C){sub 3}C{sub 5}H{sub 2}]{sub 2}Mn is due to the significant bulk of the [1,2,4-(Me{sub 3}C){sub 3}C{sub 5}H{sub 2}]{sup -} ligand, which is sufficient to generate severe inter-ring steric strain that prevents the realization of the low-spin state. Interestingly, the spin transition in [1,3-(Me{sub 3}C){sub 2}C{sub 5}H{sub 3}]{sub 2}Mn is accompanied by a phase transition resulting in a significant irreversible hysteresis ({Delta}T{sub c} = 16 K). This structural transition was also observed by extended X-ray absorption fine-structure (EXAFS) measurements. Magnetic susceptibility studies and X-ray diffraction data on SiMe{sub 3}-substituted manganocenes [(Me{sub 3}Si){sub n}C{sub 5}H{sub 5-n}]{sub 2}Mn (n = 1, 2, 3) show high-spin configurations in these cases. Although tetra- and hexasubstituted manganocenes are high-spin at all accessible temperatures, the disubstituted manganocenes exhibit a small low-spin admixture at low temperature. In this respect it behaves similarly to [(Me{sub 3}C)(Me{sub 3}Si)C{sub 5}H{sub 3}]{sub 2}Mn, which has a constant low-spin admixture up to 90 K and then gradually converts to high-spin. Thermal spin-trapping can be observed for [(Me{sub 3}C)(Me{sub 3}Si)C{sub 5}H{sub 3}]{sub 2}Mn on rapid cooling.
Generation of large scale GHZ states with the interactions of photons and quantum-dot spins
Miao, Chun; Fang, Shu-Dong; Dong, Ping; Yang, Ming; Cao, Zhuo-Liang
2018-03-01
We present a deterministic scheme for generating large scale GHZ states in a cavity-quantum dot system. A singly charged quantum dot is embedded in a double-sided optical microcavity with partially reflective top and bottom mirrors. The GHZ-type Bell spin state can be created and two n-spin GHZ states can be perfectly fused to a 2n-spin GHZ state with the help of n ancilla single-photon pulses. The implementation of the current scheme only depends on the photon detection and its need not to operate multi-qubit gates and multi-qubit measurements. Discussions about the effect of the cavity loss, side leakage and exciton cavity coupling strength for the fidelity of generated states show that the fidelity can remain high enough by controlling system parameters. So the current scheme is simple and feasible in experiment.
Spin-polarized ground state and exact quantization at ν=5/2
Pan, Wei
2002-03-01
The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.
Recent advances in C(sp3–H bond functionalization via metal–carbene insertions
Directory of Open Access Journals (Sweden)
Bo Wang
2016-04-01
Full Text Available The recent development of intermolecular C–H insertion in the application of C(sp3–H bond functionalizations, especially for light alkanes, is reviewed. The challenging problem of regioselectivity in C–H bond insertions has been tackled by the use of sterically bulky metal catalysts, such as metal porphyrins and silver(I complexes. In some cases, high regioselectivity and enantioselectivity have been achieved in the C–H bond insertion of small alkanes. This review highlights the most recent accomplishments in this field.
An RVB state with fermionic charges and bosonic spins: Mean field theory
International Nuclear Information System (INIS)
Flensberg, K.; Hedegard, P.; Brix Pedersen, M.
1989-01-01
We consider a representation of the Hubbard model, in which the charge carriers are fermions and the spin carriers are bosons. We show that there exist a mean-field solution with a condensate of spin-singlets and we characterize the low temperature behavior of the quasiparticles. Finally we calculate the tunneling spectrum for a normal metal-RVB state tunnel junction and suggest the tunneling experiment as a probe of the statistics of the RVB quasiparticles. (orig.)
Variational approach for the N-state spin and gauge Potts model
International Nuclear Information System (INIS)
Masperi, L.; Omero, C.
1981-05-01
A hamiltonian variational treatment is applied both to the spin Potts model and to its gauge version for any number of states N and spatial dimensions d>=2. Regarding the former we reproduce correct critical coupling and latent heat for not too low N and d. For the latter, our approach turns the gauge theory into an equivalent d-dimensional classical spin model, which evaluated for d+1=4 gives results in agreement with 1/N expansions. (author)
Unambiguously identifying spin states of transition-metal ions in the Earth (Invited)
Hsu, H.
2010-12-01
The spin state of a transition-metal ion in crystalline solids, defined by the number of unpaired electrons in the ion’s incomplete 3d shell, may vary with many factors, such as temperature, pressure, strain, and the local atomic configuration, to name a few. Such a phenomenon, known as spin-state crossover, plays a crucial role in spintronic materials. Recently, the pressure-induced spin-state crossover in iron-bearing minerals has been recognized to affect the minerals’ structural and elastic properties. However, the detailed mechanism of such crossover in iron-bearing magnesium silicate perovskite, the most abundant mineral in the Earth, remains unclear. A significant part of this confusion arises from the difficulty in reliably extracting the spin state from experiments. For the same reason, the thermally-induced spin-state crossover in lanthanum cobaltite (LaCoO3) has been controversial for more than four decades. In this talk, I will discuss how first-principle calculations can help clarifying these long-standing controversies. In addition to the total energy, equation of state, and elastic properties of each spin state, first-principle calculations also predict the electric field gradient (EFG) at the nucleus of each transition-metal ion. Our calculations showed that the nuclear EFG, a quantity that can be measured via Mössbauer or nuclear magnetic resonance (NMR) spectroscopy, depends primarily on the spin state, irrespective of the concentration or configuration of transition-metal ions. Such robustness makes EFG a unique fingerprint to identify the spin state. The combination of first-principle calculations and Mössbauer/NMR spectroscopy can therefore be a reliable and efficient approach in tackling spin-state crossover problems in the Earth. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The
Observation of H-bond mediated 3hJH2H3coupling constants across Watson-Crick AU base pairs in RNA
International Nuclear Information System (INIS)
Luy, Burkhard; Richter, Uwe; DeJong, Eric S.; Sorensen, Ole W.; Marino, John P.
2002-01-01
3h J H2H3 trans-hydrogen bond scalar coupling constants have been observed for the first time in Watson-Crick AU base pairs in uniformly 15 N-labeled RNA oligonucleotides using a new 2h J NN -HNN-E. COSY experiment. The experiment utilizes adenosine H2 (AH2) for original polarization and detection, while employing 2h J NN couplings for coherence transfer across the hydrogen bonds (H-bonds). The H3 protons of uracil bases are unperturbed throughout the experiment so that these protons appear as passive spins in E. COSY patterns. 3h J H2H3 coupling constants can therefore be accurately measured in the acquisition dimension from the displacement of the E. COSY multiplet components, which are separated by the relatively large 1 J H3N3 coupling constants in the indirect dimension of the two-dimensional experiment. The 3h J H2H3 scalar coupling constants determined for AU base pairs in the two RNA hairpins examined here have been found to be positive and range in magnitude up to 1.8 Hz. Using a molecular fragment representation of an AU base pair, density functional theory/finite field perturbation theory (DFT/FPT) methods have been applied to attempt to predict the relative contributions of H-bond length and angular geometry to the magnitude of 3h J H2H3 coupling constants. Although the DFT/FPT calculations did not reproduce the full range of magnitude observed experimentally for the 3h J H2H3 coupling constants, the calculations do predict the correct sign and general trends in variation in size of these coupling constants. The calculations suggest that the magnitude of the coupling constants depends largely on H-bond length, but can also vary with differences in base pair geometry. The dependency of the 3h J H2H3 coupling constant on H-bond strength and geometry makes it a new probe for defining base pairs in NMR studies of nucleic acids
B-H Bond Activation by an Amidinate-Stabilized Amidosilylene: Non-Innocent Amidinate Ligand.
Khoo, Sabrina; Shan, Yu-Liang; Yang, Ming-Chung; Li, Yongxin; Su, Ming-Der; So, Cheuk-Wai
2018-05-21
The activation of B-H and B-Cl bonds in boranes by base-stabilized low-valent silicon compounds is described. The reaction of the amidinato amidosilylene-borane adduct [L{Ar(Me 3 Si)N}SiBH 3 ] [1; L = PhC(N tBu) 2 , and Ar = 2,6- iPr 2 C 6 H 3 ] with MeOTf in toluene at room temperature formed [L{Ar(Me 3 Si)N}SiBH 2 OTf] (2). [LSiN(SiMe 3 )Ar] in compound 2 then underwent a B-H bond activation with BH 2 OTf in refluxing toluene to afford the B-H bond activation product [LB(H)Si(H)(OTf){N(SiMe 3 )Ar}] (3). On the other hand, when compound 2 was reacted with 4-dimethylaminopyridine in refluxing toluene, another B-H bond activation product [(μ-κ1:κ1-L)B(H)(DMAP)Si(H){N(Ar)SiMe 3 }]OTf (4) was afforded. Mechanistic studies show that "(μ-κ1:κ1-L)B(H)(OTf)Si(H){N(Ar)SiMe 3 }" (2A) is the key intermediate in the reactions mentioned above. The formation of 2A is further evidenced by the activation of the B-Cl bond in PhBCl 2 by the amidinato silicon(I) dimer [LSi:] 2 to form the B-Cl bond activation product [(μ-κ1:κ1-L)B(Cl)(Ph)Si(Cl)] 2 (6). Compounds 2-4 and 6 were characterized by nuclear magnetic resonance spectroscopy and X-ray crystallography.
Investigations of low- and high-spin states of sup 1 sup 3 sup 2 La
Kumar, V; Singh, R P; Muralithar, S; Bhowmik, R K
2003-01-01
The fusion evaporation reaction sup 1 sup 2 sup 2 Sn( sup 1 sup 4 N,4n) sup 1 sup 3 sup 2 La was used to populate the high-spin states of sup 1 sup 3 sup 2 La at the beam energy of 60 MeV. A new band consisting of mostly E2 transitions has been discovered. This band has the interesting links to the ground state 2 sup - and the isomeric state 6 sup -. A new transition of energy 351 keV connecting the low-spin states of the positive-parity band based on the pi h sub 1 sub 1 sub / sub 2 x nu h sub 1 sub 1 sub / sub 2 particle configuration, has been found. This has played a very important role in resolving the existing ambiguities and inconsistencies in the spin assignment of the band head. (orig.)
Transfer of d-level quantum states through spin chains by random swapping
International Nuclear Information System (INIS)
Bayat, A.; Karimipour, V.
2007-01-01
We generalize an already proposed protocol for quantum state transfer to spin chains of arbitrary spin. An arbitrary unknown d-level state is transferred through a chain with rather good fidelity by the natural dynamics of the chain. We compare the performance of this protocol for various values of d. A by-product of our study is a much simpler method for picking up the state at the destination as compared with the one proposed previously. We also discuss entanglement distribution through such chains and show that the quality of entanglement transition increases with the number of levels d
Quantum entropy and uncertainty for two-mode squeezed, coherent and intelligent spin states
Aragone, C.; Mundarain, D.
1993-01-01
We compute the quantum entropy for monomode and two-mode systems set in squeezed states. Thereafter, the quantum entropy is also calculated for angular momentum algebra when the system is either in a coherent or in an intelligent spin state. These values are compared with the corresponding values of the respective uncertainties. In general, quantum entropies and uncertainties have the same minimum and maximum points. However, for coherent and intelligent spin states, it is found that some minima for the quantum entropy turn out to be uncertainty maxima. We feel that the quantum entropy we use provides the right answer, since it is given in an essentially unique way.
On the structure and spin states of Fe(III)-EDDHA complexes.
Gómez-Gallego, Mar; Fernández, Israel; Pellico, Daniel; Gutiérrez, Angel; Sierra, Miguel A; Lucena, Juan J
2006-07-10
DFT methods are suitable for predicting both the geometries and spin states of EDDHA-Fe(III) complexes. Thus, extensive DFT computational studies have shown that the racemic-Fe(III) EDDHA complex is more stable than the meso isomer, regardless of the spin state of the central iron atom. A comparison of the energy values obtained for the complexes under study has also shown that high-spin (S = 5/2) complexes are more stable than low-spin (S = 1/2) ones. These computational results matched the experimental results of the magnetic susceptibility values of both isomers. In both cases, their behavior has been fitted as being due to isolated high-spin Fe(III) in a distorted octahedral environment. The study of the correlation diagram also confirms the high-spin iron in complex 2b. The geometry optimization of these complexes performed with the standard 3-21G* basis set for hydrogen, carbon, oxygen, and nitrogen and the Hay-Wadt small-core effective core potential (ECP) including a double-xi valence basis set for iron, followed by single-point energy refinement with the 6-31G* basis set, is suitable for predicting both the geometries and the spin-states of EDDHA-Fe(III) complexes. The presence of a high-spin iron in Fe(III)-EDDHA complexes could be the key to understanding their lack of reactivity in electron-transfer processes, either chemically or electrochemically induced, and their resistance to photodegradation.
Electronic transport in the quantum spin Hall state due to the presence of adatoms in graphene
Lima, Leandro; Lewenkopf, Caio
Heavy adatoms, even at low concentrations, are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport counterpart is still lacking. We developed a multiprobe recursive Green's function technique with spin resolution to analyze the transport properties for large geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons, which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one spin orientation, leading to a quantized spin Hall conductance of e2 / h . We also discuss the electronic propagation in the system by imaging the local density of states and the electronic current densities. The authors acknowledge the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.
Selective molecular recognition, C-H bond activation, and catalysis in nanoscale reaction vessels
Energy Technology Data Exchange (ETDEWEB)
Fiedler, Dorothea; Leung, Dennis H.; Raymond, Kenneth N.; Bergman, Robert G.
2004-11-27
Supramolecular chemistry represents a way to mimic enzyme reactivity by using specially designed container molecules. We have shown that a chiral self-assembled M{sub 4}L{sub 6} supramolecular tetrahedron can encapsulate a variety of cationic guests, with varying degrees of stereoselectivity. Reactive iridium guests can be encapsulated and the C-H bond activation of aldehydes occurs, with the host cavity controlling the ability of substrates to interact with the metal center based upon size and shape. In addition, the host container can act as a catalyst by itself. By restricting reaction space and preorganizing the substrates into reactive conformations, it accelerates the sigmatropic rearrangement of enammonium cations.
Cobalt-catalyzed, aminoquinoline-directed C(sp²)-H bond alkenylation by alkynes.
Grigorjeva, Liene; Daugulis, Olafs
2014-09-15
A method for cobalt-catalyzed, aminoquinoline- and picolinamide-directed C(sp(2))-H bond alkenylation by alkynes was developed. The method shows excellent functional-group tolerance and both internal and terminal alkynes are competent substrates for the coupling. The reaction employs a Co(OAc)2⋅4 H2O catalyst, Mn(OAc)2 co-catalyst, and oxygen (from air) as a terminal oxidant. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
High-fidelity projective read-out of a solid-state spin quantum register.
Robledo, Lucio; Childress, Lilian; Bernien, Hannes; Hensen, Bas; Alkemade, Paul F A; Hanson, Ronald
2011-09-21
Initialization and read-out of coupled quantum systems are essential ingredients for the implementation of quantum algorithms. Single-shot read-out of the state of a multi-quantum-bit (multi-qubit) register would allow direct investigation of quantum correlations (entanglement), and would give access to further key resources such as quantum error correction and deterministic quantum teleportation. Although spins in solids are attractive candidates for scalable quantum information processing, their single-shot detection has been achieved only for isolated qubits. Here we demonstrate the preparation and measurement of a multi-spin quantum register in a low-temperature solid-state system by implementing resonant optical excitation techniques originally developed in atomic physics. We achieve high-fidelity read-out of the electronic spin associated with a single nitrogen-vacancy centre in diamond, and use this read-out to project up to three nearby nuclear spin qubits onto a well-defined state. Conversely, we can distinguish the state of the nuclear spins in a single shot by mapping it onto, and subsequently measuring, the electronic spin. Finally, we show compatibility with qubit control: we demonstrate initialization, coherent manipulation and single-shot read-out in a single experiment on a two-qubit register, using techniques suitable for extension to larger registers. These results pave the way for a test of Bell's inequalities on solid-state spins and the implementation of measurement-based quantum information protocols. © 2011 Macmillan Publishers Limited. All rights reserved
High-spin states and coexisting states in the Pt-Au transition region
International Nuclear Information System (INIS)
Riedinger, L.L.; Carpenter, M.P.; Courtney, L.H.; Janzen, V.P.; Schmitz, W.
1986-01-01
High-spin states in the N = 104 to 108 region have been studied by in-beam spectroscopy techniques in a number of Ir, Pt, and Au nuclei. These measurements have been performed at tandem Van de Graaff facilities at the Oak Ridge National Laboratory and at McMaster University. Through comparison of band crossings in a variety of odd-A and even-A nuclei, we are able to assign the first neutron and first proton alignment processes, which are nearly degenerate for 184 Pt. These measurements yield the trend of these crossing frequencies with N and Z in this region. Knowledge of this trend is important, since these crossing frequencies can give an estimate of how the shape parameters vary across this transitional region. 22 refs., 7 figs., 1 tab
Multitudes of Stable States in a Periodically Driven Electron-Nuclear Spin System in a Quantum Dot
Korenev, V. L.
2010-01-01
The periodical modulation of circularly polarized light with a frequency close to the electron spin resonance frequency induces a sharp change of the single electron spin orientation. Hyperfine interaction provides a feedback, thus fixing the precession frequency of the electron spin in the external and the Overhauser field near the modulation frequency. The nuclear polarization is bidirectional and the electron-nuclear spin system (ENSS) possesses a few stable states. A similar frequency-loc...
Oziminski, Wojciech P.; Krygowski, Tadeusz M.
2011-06-01
DFT optimization of H-bonded 3-hydroxy-4-formylo derivatives of fulvene aromatized by amino substitution at C6 or by complexation with Li atom was performed using the B3LYP functional together with 6-311+G(d,p) basis set. Several aromaticity indicators (HOMA, NICS, pEDA and Shannon aromaticity) confirm an increase of aromaticity in the sequence: fulvene, 6-aminofulvene, Li-complex with fulvene and in the case of H-bonded 3-hydroxy-4-formylo derivatives, exhibited in the same sequence an increase of H-bond strength estimated by direct comparison of energy for H-bonded and open conformations, as well as by using AIM based electron densities at bond critical point.
Structure of high spin states of 76Kr and 78Kr nuclei
Indian Academy of Sciences (India)
Evolution of the shape with spin, and rotation alignment of proton as well as neutron ... by studying ground state properties of 76,78Kr by employing two sets of basis .... Figure 3. Energies of the yrast states of 76,78Kr nuclei compared with the.
Charged spin textures over the Moore-Read quantum Hall state
Romers, J.C.; Huijse, L.; Schoutens, K.
2011-01-01
We study the composite Charged Spin Texture (CST) over the Moore-Read quantum Hall state that arises when a collection of elementary CSTs are moved to the same location. Following an algebraic approach based on the characteristic pair correlations of the Moore- Read state, we and that the resulting
Entanglement and quantum state geometry of a spin system with all-range Ising-type interaction
Kuzmak, A. R.
2018-04-01
The evolution of an N spin-1/2 system with all-range Ising-type interaction is considered. For this system we study the entanglement of one spin with the rest spins. It is shown that the entanglement depends on the number of spins and the initial state. Also, the geometry of the manifold, which contains entangled states, is obtained. For this case we find the dependence of entanglement on the scalar curvature of the manifold and examine it for different numbers of spins in the system. Finally we show that the transverse magnetic field leads to a change in the manifold topology.
Energy Technology Data Exchange (ETDEWEB)
Farberovich, Oleg V. [School of Physics and Astronomy, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel); Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Voronezh State University, Voronezh 394000 (Russian Federation); Mazalova, Victoria L., E-mail: mazalova@sfedu.ru [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Soldatov, Alexander V. [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation)
2015-11-15
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J{sub ij} of the nanosystem Ni{sub 7}–Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni{sub 7}-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy
International Nuclear Information System (INIS)
Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.
2015-01-01
We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J ij of the nanosystem Ni 7 –Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni 7 -cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with
Collapse and revival of entanglement between qubits coupled to a spin coherent state
Bahari, Iskandar; Spiller, Timothy P.; Dooley, Shane; Hayes, Anthony; McCrossan, Francis
We extend the study of the Jayne-Cummings (JC) model involving a pair of identical two-level atoms (or qubits) interacting with a single mode quantized field. We investigate the effects of replacing the radiation field mode with a composite spin, comprising N qubits, or spin-1/2 particles. This model is relevant for physical implementations in superconducting circuit QED, ion trap and molecular systems. For the case of the composite spin prepared in a spin coherent state, we demonstrate the similarities of this set-up to the qubits-field model in terms of the time evolution, attractor states and in particular the collapse and revival of the entanglement between the two qubits. We extend our analysis by taking into account an effect due to qubit imperfections. We consider a difference (or “mismatch”) in the dipole interaction strengths of the two qubits, for both the field mode and composite spin cases. To address decoherence due to this mismatch, we then average over this coupling strength difference with distributions of varying width. We demonstrate in both the field mode and the composite spin scenarios that increasing the width of the “error” distribution increases suppression of the coherent dynamics of the coupled system, including the collapse and revival of the entanglement between the qubits.
Paramagnetic properties of the low- and high-spin states of yeast cytochrome c peroxidase
International Nuclear Information System (INIS)
Vanwetswinkel, Sophie; Nuland, Nico A. J. van; Volkov, Alexander N.
2013-01-01
Here we describe paramagnetic NMR analysis of the low- and high-spin forms of yeast cytochrome c peroxidase (CcP), a 34 kDa heme enzyme involved in hydroperoxide reduction in mitochondria. Starting from the assigned NMR spectra of a low-spin CN-bound CcP and using a strategy based on paramagnetic pseudocontact shifts, we have obtained backbone resonance assignments for the diamagnetic, iron-free protein and the high-spin, resting-state enzyme. The derived chemical shifts were further used to determine low- and high-spin magnetic susceptibility tensors and the zero-field splitting constant (D) for the high-spin CcP. The D value indicates that the latter contains a hexacoordinate heme species with a weak field ligand, such as water, in the axial position. Being one of the very few high-spin heme proteins analyzed in this fashion, the resting state CcP expands our knowledge of the heme coordination chemistry in biological systems
Paramagnetic properties of the low- and high-spin states of yeast cytochrome c peroxidase
Energy Technology Data Exchange (ETDEWEB)
Vanwetswinkel, Sophie; Nuland, Nico A. J. van; Volkov, Alexander N., E-mail: ovolkov@vub.ac.be [Vrije Universiteit Brussel, Jean Jeener NMR Centre, Structural Biology Brussels (Belgium)
2013-09-15
Here we describe paramagnetic NMR analysis of the low- and high-spin forms of yeast cytochrome c peroxidase (CcP), a 34 kDa heme enzyme involved in hydroperoxide reduction in mitochondria. Starting from the assigned NMR spectra of a low-spin CN-bound CcP and using a strategy based on paramagnetic pseudocontact shifts, we have obtained backbone resonance assignments for the diamagnetic, iron-free protein and the high-spin, resting-state enzyme. The derived chemical shifts were further used to determine low- and high-spin magnetic susceptibility tensors and the zero-field splitting constant (D) for the high-spin CcP. The D value indicates that the latter contains a hexacoordinate heme species with a weak field ligand, such as water, in the axial position. Being one of the very few high-spin heme proteins analyzed in this fashion, the resting state CcP expands our knowledge of the heme coordination chemistry in biological systems.
Mallik, Abul K; Qiu, Hongdeng; Kuwahara, Yutaka; Takafuji, Makoto; Ihara, Hirotaka
2015-09-28
A double β-alanylated L-glutamide-derived organic phase has been newly designed and synthesized in such a way that integrated H-bonding (interaction) sites make it very suitable for the separation of versatile analytes, including shape-constrained isomers, and nonpolar, polar and basic compounds. The β-alanine residues introduced into two long-chain alkyl group moieties provide ordered polar groups through H-bonding among the amide groups.
Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain
Directory of Open Access Journals (Sweden)
S. Paul
2017-06-01
Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.
Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur
2018-01-01
Abstract The nature of magnetic correlation at low temperature in two‐dimensional artificial magnetic honeycomb lattice is a strongly debated issue. While theoretical researches suggest that the system will develop a novel zero entropy spin solid state as T → 0 K, a confirmation to this effect in artificial honeycomb lattice of connected elements is lacking. This study reports on the investigation of magnetic correlation in newly designed artificial permalloy honeycomb lattice of ultrasmall elements, with a typical length of ≈12 nm, using neutron scattering measurements and temperature‐dependent micromagnetic simulations. Numerical modeling of the polarized neutron reflectometry data elucidates the temperature‐dependent evolution of spin correlation in this system. As temperature reduces to ≈7 K, the system tends to develop novel spin solid state, manifested by the alternating distribution of magnetic vortex loops of opposite chiralities. Experimental results are complemented by temperature‐dependent micromagnetic simulations that confirm the dominance of spin solid state over local magnetic charge ordered state in the artificial honeycomb lattice with connected elements. These results enable a direct investigation of novel spin solid correlation in the connected honeycomb geometry of 2D artificial structure. PMID:29721429
Bounds on the entanglement entropy of droplet states in the XXZ spin chain
Beaud, V.; Warzel, S.
2018-01-01
We consider a class of one-dimensional quantum spin systems on the finite lattice Λ ⊂Z , related to the XXZ spin chain in its Ising phase. It includes in particular the so-called droplet Hamiltonian. The entanglement entropy of energetically low-lying states over a bipartition Λ = B ∪ Bc is investigated and proven to satisfy a logarithmic bound in terms of min{n, |B|, |Bc|}, where n denotes the maximal number of down spins in the considered state. Upon addition of any (positive) random potential, the bound becomes uniformly constant on average, thereby establishing an area law. The proof is based on spectral methods: a deterministic bound on the local (many-body integrated) density of states is derived from an energetically motivated Combes-Thomas estimate.
Influence of mass-asymmetry and ground state spin on fission fragment angular distributions
International Nuclear Information System (INIS)
Thomas, R.G.; Biswas, D.C.; Saxena, A.; Pant, L.M.; Nayak, B.K.; Vind, R.P.; Sahu, P.K.; Sinha, Shrabani; Choudhury, R.K.
2001-01-01
The strong influence of the target or/and projectile ground state spin on the anomalously large anisotropies of fission fragments produced in the heavy-ion induced fission of actinide targets were reported earlier. Interestingly, all those systems studied were having a mass asymmetry greater than the Businaro-Gallone critical asymmetry and hence the presence of pre-equilibrium fission was unambiguously ruled out. The observed anisotropies were successfully explained using the ECD-K-States model. It is of interest to know the influence of the target/projectile ground state spin on systems having an entrance channel mass asymmetry less than the critical value where pre-equilibrium fission cannot be ignored. With this motivation we performed measurements of fission fragment angular distributions of the 16 O+ 235 U (spin=7/2) system
International Nuclear Information System (INIS)
Marechal, Y.
1993-01-01
The systematic H/D substitution is a precious tool to obtain information on the dynamics of H-bonds. It is particularly useful in IR spectroscopy where H-bonds are at the origin of particularly intense and specific bands and where the particularly great value for the m D /m H ratio ensures strongly marked effects. In most H-bonded systems the effects of these substitutions are normal, in the sense that they are at the origin of bands having intensities, centers (of intensity) and widths smaller in D-bonds by a factor close to √2 as compared to H-bonds. In some systems as carboxylic acid dimers, however, anomalous ratios of intensities are found upon such a substitution. Their origin is still obscure. Experimental results suggest that such anomalous ratios have much to do with the cyclic structure of these systems. It leads to stressing an important property of H-bonded cyclic structures which is that they seem necessary for having transfers of protons between molecules through H-bonds in a neutral aqueous medium (p H =7) at room temperature. The mechanism of such transfers of protons is still poorly known, but these transfers are now suspected to play a fundamental role in such widespread reactions as hydrolysis, peptide synthesis, etc... which may make them soon appear as being a crucial basic mechanism for reactivity of aqueous systems, particularly biological systems
Borylnitrenes: electrophilic reactive intermediates with high reactivity towards C-H bonds.
Bettinger, Holger F; Filthaus, Matthias
2010-12-21
Borylnitrenes (catBN 3a and pinBN 3b; cat = catecholato, pin = pinacolato) are reactive intermediates that show high tendency towards insertion into the C-H bonds of unactivated hydrocarbons. The present article summarizes the matrix isolation investigations that were aimed at identifying, characterizing and investigating the chemical behaviour of 3a by spectroscopic means, and of the experiments in solution and in the gas phase that were performed with 3b. Comparison with the reactivity reported for difluorovinylidene 1a in solid argon indicates that 3a shows by and large similar reactivity, but only after photochemical excitation. The derivative 3b inserts into the C-H bonds of hydrocarbon solvents in high yields and thus allows the formation of primary amines, secondary amines, or amides from "unreactive" hydrocarbons. It can also be used for generation of methylamine or methylamide from methane in the gas phase at room temperature. Remaining challenges in the chemistry of borylnitrenes are briefly summarized.
Nonplanar spiral states of the t-J model with classical spins
International Nuclear Information System (INIS)
Hamada, M.; Shimahara, H.; Mori, H.
1995-01-01
The spiral state in the two-dimensional t-J model is studied by numerical diagonalization of an effective Hamiltonian. We examine all possibilities of the spiral spin states including the nonplanar states. It is found that nonplanar spiral states occur, but the deviations from the planar spiral state in the nonplanar spiral states are small for small hole concentrations where our effective Hamiltonian is valid. The modulation of the spin configuration increases continuously from the antiferromagnetic order as the hole concentration increases, and discontinuously changes at a critical hole concentration. Then the state undergoes the first-order phase transition either to the (π,0) phase or to the ferromagnetic phase, depending on the value of J/t
International Nuclear Information System (INIS)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-01-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states
Energy Technology Data Exchange (ETDEWEB)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
The ground-state phase diagrams of the spin-3/2 Ising model
International Nuclear Information System (INIS)
Canko, Osman; Keskin, Mustafa
2003-01-01
The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes
Spin filling of valley-orbit states in a silicon quantum dot
Energy Technology Data Exchange (ETDEWEB)
Lim, W H; Yang, C H; Zwanenburg, F A; Dzurak, A S, E-mail: wee.lim@unsw.edu.au [Centre for Quantum Computation and Communication Technology, School of Electrical Engineering and Telecommunications, University of New South Wales, Sydney, NSW 2052 (Australia)
2011-08-19
We report the demonstration of a low-disorder silicon metal-oxide-semiconductor (Si MOS) quantum dot containing a tunable number of electrons from zero to N = 27. The observed evolution of addition energies with parallel magnetic field reveals the spin filling of electrons into valley-orbit states. We find a splitting of 0.10 meV between the ground and first excited states, consistent with theory and placing a lower bound on the valley splitting. Our results provide optimism for the realisation in the near future of spin qubits based on silicon quantum dots.
Quantum Bocce: Magnon–magnon collisions between propagating and bound states in 1D spin chains
International Nuclear Information System (INIS)
Longo, Paolo; Greentree, Andrew D.; Busch, Kurt; Cole, Jared H.
2013-01-01
The dynamics of two magnons in a Heisenberg spin chain under the influence of a non-uniform magnetic field is investigated by means of a numerical wave-function-based approach using a Holstein–Primakoff transformation. The magnetic field is localized in space such that it supports exactly one single-particle bound state. We study the interaction of this bound mode with an incoming spin wave and the interplay between transmittance, energy and momentum matching. We find analytic criteria for maximizing the interconversion between propagating single-magnon modes and true propagating two-magnon states. The manipulation of bound and propagating magnons is an essential step towards quantum magnonics.
IBFA description of high-spin positive-parity states in Rh isotopes
International Nuclear Information System (INIS)
Bucurescu, D.; Cata, G.; Cutoiu, D.; Constantinescu, G.; Ivascu, M.; Zamfir, N.V.
1985-01-01
Properties of the odd-mass Rh isotopes are investigated in the framework of the interacting boson-fermion approximation (IBFA) model in which the odd proton moves in the 1gsub(9/2) and 2dsub(5/2) orbitals. Lifetimes of some high-spin positive-parity states in 99 Rh obtained by the recoil-distance method with the 88 Sr( 14 N,3n) reaction are also reported. Calculated excitation energies and electromagnetic properties of the high-spin positive-parity states are compared with experiment and an acceptable agreement is obtained. (orig.)
3D Spin-Liquid State in an Organic Hyperkagome Lattice of Mott Dimers
Mizuno, Asato; Shuku, Yoshiaki; Matsushita, Michio M.; Tsuchiizu, Masahisa; Hara, Yuuki; Wada, Nobuo; Shimizu, Yasuhiro; Awaga, Kunio
2017-08-01
We report the first 3D spin liquid state of isotropic organic spins. Structural analysis, and magnetic and heat-capacity measurements were carried out for a chiral organic radical salt, (TBA) 1.5[(-)-NDI -Δ ] (TBA denotes tetrabutylammonium and NDI denotes naphthalene diimide), in which (-)-NDI -Δ forms a K4 structure due to its triangular molecular structure and an intermolecular π -π overlap between the NDI moieties. This lattice was identical to the hyperkagome lattice of S =1 /2 Mott dimers, and should exhibit 3D spin frustration. In fact, even though the high-temperature magnetic susceptibility followed the Curie-Weiss law with a negative Weiss constant of θ =-15 K , the low-temperature magnetic measurements revealed no long-range magnetic ordering down to 70 mK, and suggested the presence of a spin liquid state with a large residual paramagnetism χ0 of 8.5 ×10-6 emu g-1 at the absolute zero temperature. This was supported by the N 14 NMR measurements down to 0.38 K. Further, the low-temperature heat capacities cp down to 68 mK clearly indicated the presence of cp for the spin liquid state, which can be fitted to the power law of T0.62 in the wide temperature range 0.07-4.5 K.
Siu, Zhuo Bin; Chowdhury, Debashree; Basu, Banasri; Jalil, Mansoor B. A.
2017-08-01
A topological insulator (TI) thin film differs from the more typically studied thick TI system in that the former has both a top and a bottom surface where the states localized at both surfaces can couple to one other across the finite thickness. An out-of-plane magnetic field leads to the formation of discrete Landau level states in the system, whereas an in-plane magnetization breaks the angular momentum symmetry of the system. In this work, we study the spin accumulation induced by the application of an in-plane electric field to the TI thin film system where the Landau level states and inter-surface coupling are simultaneously present. We show, via Kubo formula calculations, that the in-plane spin accumulation perpendicular to the magnetization due to the electric field vanishes for a TI thin film with symmetric top and bottom surfaces. A finite in-plane spin accumulation perpendicular to both the electric field and magnetization emerges upon applying either a differential magnetization coupling or a potential difference between the two film surfaces. This spin accumulation results from the breaking of the antisymmetry of the spin accumulation around the k-space equal-energy contours.
Four-state non-volatile memory in a multiferroic spin filter tunnel junction
Ruan, Jieji; Li, Chen; Yuan, Zhoushen; Wang, Peng; Li, Aidong; Wu, Di
2016-12-01
We report a spin filter type multiferroic tunnel junction with a ferromagnetic/ferroelectric bilayer barrier. Memory functions of a spin filter magnetic tunnel junction and a ferroelectric tunnel junction are combined in this single device, producing four non-volatile resistive states that can be read out in a non-destructive manner. This concept is demonstrated in a LaNiO3/Pr0.8Ca0.2MnO3/BaTiO3/La0.7Sr0.3MnO3 all-oxide tunnel junction. The ferromagnetic insulator Pr0.8Ca0.2MnO3 serves as the spin filter and the ferromagnetic metal La0.7Sr0.3MnO3 is the spin analyzer. The ferroelectric polarization reversal in the BaTiO3 barrier switches the tunneling barrier height to produce a tunneling electroresistance. The ferroelectric switching also modulates the spin polarization and the spin filtering efficiency in Pr0.8Ca0.2MnO3.
International Nuclear Information System (INIS)
Diallo, A.F.
1993-01-01
The proton-neutron Interacting-Boson Model contains both symmetric and mixed-symmetry proton-neutron boson configurations. These states of different proton-neutron symmetry can be classified in terms of an SU(2) symmetry, called F-spin. This dissertation deals with some new applications of F-spin. Even-even nuclei drawn from the proton and neutron shells 50 + scissor mode, and the gyromagnetic ratios of the ground-band members, for which formulas are derived. A no-free-parameter calculation is performed for the summed M1 strength and the centroid energy of ( 146-158 )Sm isotopes. The g factors of deformed and transitional nuclei in the rare-earth mass region are also computed. The data in all cases are found to be well reproduced, in general. A weak L dependence is predicted for the g factors, and there appears to be no need to include two-body terms in the T(M1) operator for determining the M1 strength
High spin exotic states and new method for pairing energy
International Nuclear Information System (INIS)
Molique, H.
1996-01-01
We present a new method called 'PSY-MB', initially developed in the framework of abstract group theory for the solution of the problem of strongly interacting multi-fermionic systems with particular to systems in an external rotating field. The validity of the new method (PSY-MB) is tested on model Hamiltonians. A detailed comparison between the obtained solutions and the exact ones is performed. The new method is used in the study of realistic nuclear Hamiltonians based on the Woods-Saxon potential within the cranking approximation to study the influence of residual monopole pairing interactions in the rare-earth mass region. In parallel with this new technique we present original results obtained with the Woods-Saxon mean-field and the self-consistent Hartree-Fock approximation in order to investigate such exotic effects as octupole deformations and hexadecapole C 4 -polarizing deformations in the framework of high-spin physics. By developing these three approaches in one single work we prepare the ground for the nuclear structure calculations of the new generation - where the residual two-body interactions are taken into account also in the weak pairing limit. (author)
Effect of tilted anisotropy on spin states of strongly anisotropic 2D film
International Nuclear Information System (INIS)
Fridman, Yu. A.; Klevets, F. N.; Gorelikov, G. A.
2012-01-01
The spin states of a 2D film with a strong easy-plane anisotropy and single-ion tilted anisotropy, the axis of which forms a certain angle with the normal to the film plane are investigated. In this system, an angular ferromagnetic phase, a spatially inhomogeneous state, and a quadrupole phase can be formed; the realization of these states noticeably depends on the degree of tilted anisotropy.
Directory of Open Access Journals (Sweden)
Mengwei Zhang
2015-06-01
Full Text Available The state diagram of spin-torque oscillator (STO with perpendicular reference layer (REF and planar field generation layer (FGL was studied by a macrospin model and a micro-magnetic model. The state diagrams are calculated versus the current density, external field and external field angle. It was found that the oscillation in FGL could be controlled by current density combined with external field so as to achieve a wide frequency range. An optimized current and applied field region was given for microwave assisted magnetic recording (MAMR, considering both frequency and output field oscillation amplitude. The results of the macro-spin model were compared with those of the micro-magnetic model. The macro-spin model was qualitatively different from micro-magnetics and experimental results when the current density was large and the FGL was non-uniform.
Dark states in spin-polarized transport through triple quantum dot molecules
Wrześniewski, K.; Weymann, I.
2018-02-01
We study the spin-polarized transport through a triple-quantum-dot molecule weakly coupled to ferromagnetic leads. The analysis is performed by means of the real-time diagrammatic technique, including up to the second order of perturbation expansion with respect to the tunnel coupling. The emphasis is put on the impact of dark states on spin-resolved transport characteristics. It is shown that the interplay of coherent population trapping and cotunneling processes results in a highly nontrivial behavior of the tunnel magnetoresistance, which can take negative values. Moreover, a super-Poissonian shot noise is found in transport regimes where the current is blocked by the formation of dark states, which can be additionally enhanced by spin dependence of tunneling processes, depending on the magnetic configuration of the device. The mechanisms leading to those effects are thoroughly discussed.
Quantum state transfer in spin chains with q-deformed interaction terms
International Nuclear Information System (INIS)
Jafarov, E I; Van der Jeugt, J
2010-01-01
We study the time evolution of a single spin excitation state in certain linear spin chains, as a model for quantum communication. Some years ago it was discovered that when the spin chain data (the nearest-neighbour interaction strengths and the magnetic field strengths) are related to the Jacobi matrix entries of Krawtchouk polynomials or dual Hahn polynomials the so-called perfect state transfer takes place. The extension of these ideas to other types of discrete orthogonal polynomials did not lead to new models with perfect state transfer, but did allow more insight in the general computation of the correlation function. In this paper, we extend the study to discrete orthogonal polynomials of q-hypergeometric type. A remarkable result is a new analytic model where perfect state transfer is achieved: this is when the spin chain data are related to the Jacobi matrix of q-Krawtchouk polynomials. The other cases studied here (affine q-Krawtchouk polynomials, quantum q-Krawtchouk polynomials, dual q-Krawtchouk polynomials, q-Hahn polynomials, dual q-Hahn polynomials and q-Racah polynomials) do not give rise to models with perfect state transfer. However, the computation of the correlation function itself is quite interesting, leading to advanced q-series manipulations.
A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates
Energy Technology Data Exchange (ETDEWEB)
Wang, Hanquan, E-mail: hanquan.wang@gmail.com [School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan Province, 650221 (China); Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221 (China)
2014-10-01
In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.
A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates
International Nuclear Information System (INIS)
Wang, Hanquan
2014-01-01
In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method
Quantum State Transfer from a Single Photon to a Distant Quantum-Dot Electron Spin
He, Yu; He, Yu-Ming; Wei, Yu-Jia; Jiang, Xiao; Chen, Kai; Lu, Chao-Yang; Pan, Jian-Wei; Schneider, Christian; Kamp, Martin; Höfling, Sven
2017-08-01
Quantum state transfer from flying photons to stationary matter qubits is an important element in the realization of quantum networks. Self-assembled semiconductor quantum dots provide a promising solid-state platform hosting both single photon and spin, with an inherent light-matter interface. Here, we develop a method to coherently and actively control the single-photon frequency bins in superposition using electro-optic modulators, and measure the spin-photon entanglement with a fidelity of 0.796 ±0.020 . Further, by Greenberger-Horne-Zeilinger-type state projection on the frequency, path, and polarization degrees of freedom of a single photon, we demonstrate quantum state transfer from a single photon to a single electron spin confined in an InGaAs quantum dot, separated by 5 m. The quantum state mapping from the photon's polarization to the electron's spin is demonstrated along three different axes on the Bloch sphere, with an average fidelity of 78.5%.
International Nuclear Information System (INIS)
Thurber, Kent R.; Tycko, Robert
2014-01-01
We report solid state 13 C and 1 H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, 1 H and cross-polarized 13 C NMR signals from 15 N, 13 C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T 1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations
Thurber, Kent R; Tycko, Robert
2014-05-14
We report solid state (13)C and (1)H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, (1)H and cross-polarized (13)C NMR signals from (15)N,(13)C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.
Energy Technology Data Exchange (ETDEWEB)
Thurber, Kent R., E-mail: thurberk@niddk.nih.gov; Tycko, Robert [Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520 (United States)
2014-05-14
We report solid state {sup 13}C and {sup 1}H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, {sup 1}H and cross-polarized {sup 13}C NMR signals from {sup 15}N,{sup 13}C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T{sub 1e} is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.
Evolution of ferromagnetic interactions from cluster spin glass state in Co–Ga alloy
Energy Technology Data Exchange (ETDEWEB)
Mohammad Yasin, Sk. [Department of Physics, Indian Institute of Technology Madras, Chennai 600036 (India); Saha, Ritwik [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Mumbai 400005 (India); Srinivas, V., E-mail: veeturi@iitm.ac.in [Department of Physics, Indian Institute of Technology Madras, Chennai 600036 (India); Kasiviswanathan, S. [Department of Physics, Indian Institute of Technology Madras, Chennai 600036 (India); Nigam, A.K. [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Mumbai 400005 (India)
2016-11-15
Low temperature magnetic properties of binary Co{sub x}Ga{sub 100−x} (x=54–57) alloy have been investigated. Analysis of frequency dependence of ac susceptibility provided a conclusive evidence for the existence of cluster spin glass like behavior with the freezing temperature ~8, 14 K for x=54, 55.5 respectively. The parameters for conventional ‘slowing down’ of the spin dynamics have been extracted from the acs data, which confirm the presence of glassy phase. The magnitude of Mydosh parameter obtained from the fits is larger than that reported for typical canonical spin glasses and smaller than those for non-interacting ideal superparamagnetic systems but comparable to those of known cluster-glass systems. Memory phenomena using specific cooling protocols also support the spin-glass features in Co{sub 55.5}Ga{sub 44.5} composition. Further the development of ferromagnetic clusters from the cluster spin glass state has been observed in x=57 composition. - Highlights: • Temperature dependence of DC and AC susceptibility (acs) analysis has been carried out on Co{sub x}Ga{sub 1−x,} (x=54–57). • M–H data above transition suggests presence of spin clusters. • A detailed analysis of acs data suggests a cluster glass behavior as oppose to SPM state for x=54 and 55.5. • Memory phenomena using specific cooling protocols also support the spin-glass features in Co{sub 55.5}Ga{sub 44.5} composition. • Development of ferromagnetic like behavior for x≥57 has been suggested from DC and AC magnetization data.
DEFF Research Database (Denmark)
Loft, N. J. S.; Marchukov, O. V.; Petrosyan, D.
2016-01-01
We have developed an efficient computational method to treat long, one-dimensional systems of strongly-interacting atoms forming self-assembled spin chains. Such systems can be used to realize many spin chain model Hamiltonians tunable by the external confining potential. As a concrete...... demonstration, we consider quantum state transfer in a Heisenberg spin chain and we show how to determine the confining potential in order to obtain nearly-perfect state transfer....
Quantum state transfer via a two-qubit Heisenberg XXZ spin model
Energy Technology Data Exchange (ETDEWEB)
Liu Jia; Zhang Guofeng [Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100083 (China); Chen Ziyu [Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100083 (China)], E-mail: chenzy@buaa.edu.cn
2008-04-14
Transfer of quantum states through a two-qubit Heisenberg XXZ spin model with a nonuniform magnetic field b is investigated by means of quantum theory. The influences of b, the spin exchange coupling J and the effective transfer time T=Jt on the fidelity have been studied for some different initial states. Results show that fidelity of the transferred state is determined not only by J, T and b but also by the initial state of this quantum system. Ideal information transfer can be realized for some kinds of initial states. We also found that the interactions of the z-component J{sub z} and uniform magnetic field B do not have any contribution to the fidelity. These results may be useful for quantum information processing.
Quantum state transfer via a two-qubit Heisenberg XXZ spin model
International Nuclear Information System (INIS)
Liu Jia; Zhang Guofeng; Chen Ziyu
2008-01-01
Transfer of quantum states through a two-qubit Heisenberg XXZ spin model with a nonuniform magnetic field b is investigated by means of quantum theory. The influences of b, the spin exchange coupling J and the effective transfer time T=Jt on the fidelity have been studied for some different initial states. Results show that fidelity of the transferred state is determined not only by J, T and b but also by the initial state of this quantum system. Ideal information transfer can be realized for some kinds of initial states. We also found that the interactions of the z-component J z and uniform magnetic field B do not have any contribution to the fidelity. These results may be useful for quantum information processing
Theoretical approaches to control spin dynamics in solid-state ...
Indian Academy of Sciences (India)
We present fundamental theories in the history of NMR, namely, the average Hamiltonian and Floquet theories. We also ..... The results are better illustrated in a double ...... Matter 17 4501. 94. Ernst M 2006 Germany: Solid-State NMR Summer.
Search for low spin superdeformed states by transfer reactions
Energy Technology Data Exchange (ETDEWEB)
Blons, J; Goutte, D; Lepretre, A; Lucas, R; Meot, V; Paya, D; Phan, X H [DAPNIA SPhN CE Saclay 91191 Gif sur Yvette (France); Barreau, G; Doan, T P; Pedemay, G [CENBG, 33175 Gradignan (France); Becker, J A; Stoyer, M A [LLNL, Livermore, CA (United States)
1992-08-01
We present a specific experimental technique aiming to observe superdeformed isomeric states. Preliminary results on two proton transfer reaction on platinum targets leading to {sup 194}Hg are shown. (author). 6 refs., 5 figs.
Role of entropy and structural parameters in the spin-state transition of LaCoO3
Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan
2017-11-01
The spin-state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent density functional theory + embedded dynamical mean field theory (DFT+DMFT). We show from first principles that LaCoO3 cannot be described by a single, pure spin state at any temperature. Instead, we observe a gradual change in the population of higher-spin multiplets with increasing temperature, with the high-spin multiplets being excited at the onset of the spin-state transition followed by the intermediate-spin multiplets being excited at the metal-insulator-transition temperature. We explicitly elucidate the critical role of lattice expansion and oxygen octahedral rotations in the spin-state transition. We also reproduce, from first principles, that the spin-state transition and the metal-insulator transition in LaCoO3 occur at different temperature scales. In addition, our results shed light on the importance of electronic entropy in driving the spin-state transition, which has so far been ignored in all first-principles studies of this material.
Printable optical sensors based on H-bonded supramolecular cholesteric liquid crystal networks.
Herzer, Nicole; Guneysu, Hilal; Davies, Dylan J D; Yildirim, Derya; Vaccaro, Antonio R; Broer, Dirk J; Bastiaansen, Cees W M; Schenning, Albertus P H J
2012-05-09
A printable H-bonded cholesteric liquid crystal (CLC) polymer film has been fabricated that, after conversion to a hygroscopic polymer salt film, responds to temperature and humidity by changing its reflection color. Fast-responding humidity sensors have been made in which the reflection color changes between green and yellow depending on the relative humidity. The change in reflection band is a result of a change in helix pitch in the film due to absorption and desorption of water, resulting in swelling/deswelling of the film material. When the polymer salt was saturated with water, a red-reflecting film was obtained that can potentially act as a time/temperature integrator. Finally, the films were printed on a foil, showing the potential application of supramolecular CLC materials as low-cost, printable, battery-free optical sensors.
Simplicity of state and overlap structure in finite-volume realistic spin glasses
International Nuclear Information System (INIS)
Newman, C.M.; Stein, D.L.
1998-01-01
We present a combination of heuristic and rigorous arguments indicating that both the pure state structure and the overlap structure of realistic spin glasses should be relatively simple: in a large finite volume with coupling-independent boundary conditions, such as periodic, at most a pair of flip-related (or the appropriate number of symmetry-related in the non-Ising case) states appear, and the Parisi overlap distribution correspondingly exhibits at most a pair of δ functions at ±q EA . This rules out the nonstandard mean-field picture introduced by us earlier, and when combined with our previous elimination of more standard versions of the mean-field picture, argues against the possibility of even limited versions of mean-field ordering in realistic spin glasses. If broken spin-flip symmetry should occur, this leaves open two main possibilities for ordering in the spin glass phase: the droplet-scaling two-state picture, and the chaotic pairs many-state picture introduced by us earlier. We present scaling arguments which provide a possible physical basis for the latter picture, and discuss possible reasons behind numerical observations of more complicated overlap structures in finite volumes. copyright 1998 The American Physical Society
Effect of anisotropy on the entanglement of quantum states in a spin chain
Kartsev, PF; Kashurnikov, VA
2004-01-01
The effect of the anisotropy of the interaction of a spin chain in the XXZ Heisenberg model on the concurrence of the states of neighboring sites is studied. When anisotropy increases, the maximum concurrence in a magnetic field increases above the value reached in the absence of the field. The
Aperiodic spin state ordering of bistable molecules and its photoinducede erasing
Czech Academy of Sciences Publication Activity Database
Collet, E.; Watanabe, H.; Bréfuel, N.; Palatinus, Lukáš; Roudaut, L.; Toupet, L.; Tanaka, K.; Tuchagues, J.-P.; Fertey, P.; Ravy, S.; Toudic, B.; Cailleau, H.
2012-01-01
Roč. 109, č. 25 (2012), "257206-1"-"257206-5" ISSN 0031-9007 Institutional research plan: CEZ:AV0Z10100521 Keywords : photocrystallography * aperiodic structure * spin-state ordering Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.943, year: 2012
Proton radioactivity at non-collective prolate shape in high spin state of 94Ag
International Nuclear Information System (INIS)
Aggarwal, Mamta
2010-01-01
We predict proton radioactivity and structural transitions in high spin state of an excited exotic nucleus near proton drip line in a theoretical framework and investigate the nature and the consequences of the structural transitions on separation energy as a function of temperature and spin. It reveals that the rotation of the excited exotic nucleus 94 Ag at excitation energies around 6.7 MeV and angular momentum near 21h generates a rarely seen prolate non-collective shape and proton separation energy becomes negative which indicates proton radioactivity in agreement with the experimental results of Mukha et al. for 94 Ag.
Proton radioactivity at non-collective prolate shape in high spin state of {sup 94}Ag
Energy Technology Data Exchange (ETDEWEB)
Aggarwal, Mamta, E-mail: mamta.a4@gmail.co [UM-DAE Centre for Excellence in Basic Sciences, University of Mumbai, Kalina Campus, Mumbai 400 098 (India)
2010-10-11
We predict proton radioactivity and structural transitions in high spin state of an excited exotic nucleus near proton drip line in a theoretical framework and investigate the nature and the consequences of the structural transitions on separation energy as a function of temperature and spin. It reveals that the rotation of the excited exotic nucleus {sup 94}Ag at excitation energies around 6.7 MeV and angular momentum near 21h generates a rarely seen prolate non-collective shape and proton separation energy becomes negative which indicates proton radioactivity in agreement with the experimental results of Mukha et al. for {sup 94}Ag.
Negative muon spin precession measurement of the hyperfine states of muonic sodium
International Nuclear Information System (INIS)
Brewer, J.H.; Ghandi, K.; Froese, A.M.; Fryer, B.A.
2005-01-01
Both hyperfine states of muonic 23 Na and the rate R of conversion between them have been observed directly in a high field negative muon spin precession experiment using a backward muon beam with transverse spin polarization. The result in metallic sodium, R=13.7±2.2 μs -1 , is consistent with Winston's prediction in 1963 based on Auger emission of core electrons, and with the measurements of Gorringe et al. in Na metal, but not with their smaller result in NaF. In NaOH we find R=23.5±8 μs -1 , leaving medium-dependent effects ambiguous
Spin-state studies with XES and RIXS: From static to ultrafast
DEFF Research Database (Denmark)
Vankó, György; Bordage, Amélie; Glatzel, Pieter
2013-01-01
We report on extending hard X-ray emission spectroscopy (XES) along with resonant inelastic X-ray scattering (RIXS) to study ultrafast phenomena in a pump-probe scheme at MHz repetition rates. The investigated systems include low-spin (LS) FeII complex compounds, where optical pulses induce a spin...... to multiplet calculations. The 1s2p RIXS, measured at the Fe 1s pre-edge region, shows variations after laser excitation, which are consistent with the formation of the HS state. Our results demonstrate that X-ray spectroscopy experiments with overall rather weak signals, such as RIXS, can now be reliably...
Energy Technology Data Exchange (ETDEWEB)
Dengre, Shanu; Sarkar, Rajib; Braeuninger, Sascha Albert; Brueckner, Felix; Materne, Philipp; Klauss, Hans-Henning [Institute for Solid State Physics, TU Dresden (Germany); Krizan, Jason W.; Cava, Robert J. [Department of Chemistry, Princeton University, Princeton, NJ (United States); Luetkens, Hubertus; Baines, Chris [Laboratory for Muon-Spin Spectroscopy, Paul Scherrer Institute, Villigen (Switzerland)
2016-07-01
{sup 23}Na -and {sup 19}F NMR, and μSR experiments are performed to explore the microscopic properties of NaSrCo{sub 2}F{sub 7}, which is a newly discovered magnetically frustrated pyrochlore with weak bond disorder and with a frustration index of f = 42. While {sup 23}Na and {sup 19}F NMR experiments clearly suggest the presence of quasi static field distribution below ∝3 K as reflected in the huge NMR line broadening and wipe out effect of NMR signal intensity, μSR experiments on the other hand remains passive to this spin frozen state. Both NMR and μSR results indicate the slowing down of the magnetic (spin) fluctuations upon cooling towards the NMR spin frozen state. μSR relaxation rate increases slightly below ∝ 3 K, and remains not only constant down to 20 mK, but also stands independent in longitudinal magnetic field upto 4000 G implying that the spin fluctuations are dynamic. These observations suggest the coexistence of partial spin frozen state and persistent spin dynamics in NaSrCo{sub 2}F{sub 7}.
Collective spin correlations and entangled state dynamics in coupled quantum dots
Maslova, N. S.; Arseyev, P. I.; Mantsevich, V. N.
2018-02-01
Here we demonstrate that the dynamics of few-electron states in a correlated quantum-dot system coupled to an electronic reservoir is governed by the symmetry properties of the total system leading to the collective behavior of all the electrons. Time evolution of two-electron states in a correlated double quantum dot after coupling to the reservoir has been analyzed by means of kinetic equations for pseudoparticle occupation numbers with constraint on possible physical states. It was revealed that the absolute value of the spin correlation function and the degree of entanglement for two-electron states could considerably increase after coupling to the reservoir. The obtained results demonstrate the possibility of a controllable tuning of both the spin correlation function and the concurrence value in a coupled quantum-dot system by changing of the gate voltage applied to the barrier separating the dots.
Classification of cyclic initial states and geometric phase for the spin-j system
Energy Technology Data Exchange (ETDEWEB)
Skrynnikov, N.R.; Zhou, J.; Sanctuary, B.C. [Dept. of Chem., McGill Univ., Montreal, PQ (Canada)
1994-09-21
Quantum states which evolve cyclically in their projective Hilbert space give rise to a geometric (or Aharonov-Anandan) phase. An aspect of primary interest is stable cyclic behaviour as realized under a periodic Hamiltonian. The problem has been handled by use of time-dependent transformations treated along the lines of Floquet's theory as well as in terms of exponential operators with a goal to examine the variety of initial states exhibiting cyclic behaviour. A particular case of special cyclic initial states is described which is shown to be important for nuclear magnetic resonance experiments aimed at the study of the effects of the geometric phase. An example of arbitrary spin j in a precessing magnetic field and spin j=1 subject to both axially symmetric quadrupolar interaction and a precessing magnetic field are presented. The invariant (Kobe's) geometric phase is calculated for special cyclic states. (author)
Emergence of Dirac and quantum spin Hall states in fluorinated monolayer As and AsSb
Zhang, Qingyun
2016-01-21
Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer As and AsSb. While the pristine monolayers are semiconductors (direct band gap at the Γ point), fluorination results in Dirac cones at the K points. Fluorinated monolayer As shows a band gap of 0.16 eV due to spin-orbit coupling, and fluorinated monolayer AsSb a larger band gap of 0.37 eV due to inversion symmetry breaking. Spin-orbit coupling induces spin splitting similar to monolayer MoS2. Phonon calculations confirm that both materials are dynamically stable. Calculations of the edge states of nanoribbons by the tight-binding method demonstrate that fluorinated monolayer As is topologically nontrivial in contrast to fluorinated monolayer AsSb.
Phase Transition in the Density of States of Quantum Spin Glasses
Energy Technology Data Exchange (ETDEWEB)
Erdős, László, E-mail: lerdos@ist.ac.at [IST Austria (Austria); Schröder, Dominik, E-mail: schroeder.dominik@gmail.com [Ludwig-Maximilians-Universität München (Germany)
2014-12-15
We prove that the empirical density of states of quantum spin glasses on arbitrary graphs converges to a normal distribution as long as the maximal degree is negligible compared with the total number of edges. This extends the recent results of Keating et al. (2014) that were proved for graphs with bounded chromatic number and with symmetric coupling distribution. Furthermore, we generalise the result to arbitrary hypergraphs. We test the optimality of our condition on the maximal degree for p-uniform hypergraphs that correspond to p-spin glass Hamiltonians acting on n distinguishable spin- 1/2 particles. At the critical threshold p = n{sup 1/2} we find a sharp classical-quantum phase transition between the normal distribution and the Wigner semicircle law. The former is characteristic to classical systems with commuting variables, while the latter is a signature of noncommutative random matrix theory.
Relativistic description of quark-antiquark bound states. II. Spin-dependent treatment
International Nuclear Information System (INIS)
Gara, A.; Durand, B.; Durand, L.
1990-01-01
We present the results of a study of light- and heavy-quark--antiquark bound states in the context of the reduced Bethe-Salpeter equation, including the full spin dependence. We obtain good fits to the observed spin splittings in the b bar b and c bar c systems using a short-distance single-gluon-exchange interaction, and a long-distance scalar confining interaction. However, we cannot obtain satisfactory fits to the centers of gravity of the b bar b and c bar c spin multiplets at the same time, and the splittings calculated for q bar Q mesons containing the lighter quarks are very poor. The difficulty appears to be intrinsic to the reduced Salpeter equation for reasons which we discuss
High spin states excited by the (p, t) reaction on lead isotopes
Energy Technology Data Exchange (ETDEWEB)
Kumabe, I.; Hyakutake, M. [Kyushu Univ., Fukuoka (Japan). Faculty of Engineering; Yuasa, K.; Yamagata, T.; Kishimoto, S.; Ikegami, H.; Muraoka, M [eds.
1980-01-01
In order to find high spin states the sup(204, 206, 208)Pb (p, t) reactions have been investigated with RCNP isochronous cyclotron and a high resolution magnetic spectrograph ''RAIDEN''. The experimental angular distributions were analyzed by DWBA calculations, and the lowest 10/sup +/, 12/sup +/ (i sub(13/2))/sup 2/ and 11/sup -/ (i sub(13/2), h sub(9/2)) states in /sup 202/Pb, /sup 204/Pb and /sup 206/Pb were established.
Nonmagnetic impurity in the spin-gap state
International Nuclear Information System (INIS)
Nagaosa, N.; Ng, T.
1995-01-01
The effects of nonmagnetic strong scatterers (unitary limit) on magnetic and transport properties are studied for resonating-valence-bond states in both the slave-boson and slave-fermion mean-field theories with the gap for the triplet excitations. In the d-wave pairing state of the slave-boson mean-field theory in two dimensions, there is no true gap for spinons, but the Anderson localization occurs, which leads to the local moment when the repulsive interaction is taken into account. In the slave-fermion mean-field theory, local moments are found bound to nonmagnetic impurities as a result of (staggered) gauge interaction. However, in both theories, localization of spinon does not appear in the resistivity, which shows the classical value for the holon
Spin states of asteroids in the Eos collisional family
Hanuš, J.; Delbo', M.; Alí-Lagoa, V.; Bolin, B.; Jedicke, R.; Ďurech, J.; Cibulková, H.; Pravec, P.; Kušnirák, P.; Behrend, R.; Marchis, F.; Antonini, P.; Arnold, L.; Audejean, M.; Bachschmidt, M.; Bernasconi, L.; Brunetto, L.; Casulli, S.; Dymock, R.; Esseiva, N.; Esteban, M.; Gerteis, O.; de Groot, H.; Gully, H.; Hamanowa, Hiroko; Hamanowa, Hiromi; Krafft, P.; Lehký, M.; Manzini, F.; Michelet, J.; Morelle, E.; Oey, J.; Pilcher, F.; Reignier, F.; Roy, R.; Salom, P. A.; Warner, B. D.
2018-01-01
Eos family was created during a catastrophic impact about 1.3 Gyr ago. Rotation states of individual family members contain information about the history of the whole population. We aim to increase the number of asteroid shape models and rotation states within the Eos collision family, as well as to revise previously published shape models from the literature. Such results can be used to constrain theoretical collisional and evolution models of the family, or to estimate other physical parameters by a thermophysical modeling of the thermal infrared data. We use all available disk-integrated optical data (i.e., classical dense-in-time photometry obtained from public databases and through a large collaboration network as well as sparse-in-time individual measurements from a few sky surveys) as input for the convex inversion method, and derive 3D shape models of asteroids together with their rotation periods and orientations of rotation axes. We present updated shape models for 15 asteroids and new shape model determinations for 16 asteroids. Together with the already published models from the publicly available DAMIT database, we compiled a sample of 56 Eos family members with known shape models that we used in our analysis of physical properties within the family. Rotation states of asteroids smaller than ∼ 20 km are heavily influenced by the YORP effect, whilst the large objects more or less retained their rotation state properties since the family creation. Moreover, we also present a shape model and bulk density of asteroid (423) Diotima, an interloper in the Eos family, based on the disk-resolved data obtained by the Near InfraRed Camera (Nirc2) mounted on the W.M. Keck II telescope.
Gamma decays, lifetimes and spins of 47V excited states
International Nuclear Information System (INIS)
Thompson, J.V.; Bell, R.A.I.; Carlson, E.; Najam, M.R.
1974-11-01
The nucleus 47 V has been studied using the 47 Ti(p,nγ) 47 V reaction, with isotopically enriched 47 Ti targets, incident proton energies from 4.7 to 5.4 MeV, and Ge(Li) gamma-ray detectors. The previously unreported gamma decay of the second excited state was observed. Energies of the first seven excited states were deduced to be 87.5 +- 0.1, 145.7 +- 0.2, 259.6 +-0.4, 660.1 +- 0.3, 1138.3 +- 0.4, 1272.2 +- 0.4 and 1295.1 +- 0.4 keV. Their gamma-decay branching ratios were measured. The lifetimes of the last four mentioned states were deduced from attenuated Doppler shifts to be [680-340, 680+1400], [960-440, 960+1700], [390-150, 390+390], and > 750 fs respectively. Angular distribution measurements resulted in the assignment of Jsup(π) = 9/2 - to the 1272 keV level and J = 9/2 or 11/2 to the 1295 keV level. The results are discussed in the light of the Coriolis coupling model. (author)
Spin states of reduced fullerenes (C60 and C120O) by CW and pulsed EPR
International Nuclear Information System (INIS)
Boas, J.F.; Drew, S.C.; Pilbrow, J.R.; Boyd, P.D.W.; Paul, P.; Reed, C.A.; Sun, D.
2003-01-01
Full text: The ESTN (Electron Spin Transient Nutation) EPR (Electron Paramagnetic Resonance) experiments reported at Wagga 2002 showed that the spin states of the reduced fullerenes C 120 O (2-), C 120 O (3-) and C 120 O (4-) were S = 1, S = 1/2 and S = 1 respectively. Further experiments using CW (Continuous Wave) EPR have confirmed the results of Paul et al. and have now shown that these states are the ground states of these anions. In the case of C 60 (3-), the recent CW and ESTN EPR experiments have shown that the electronic ground state of this anion is S = 1/2. The observation of ground states of low multiplicity for these anions is contrary to expectations based on MO calculations and the application of Hund's rules. A series of CW EPR experiments on C 60 (3-) have shown that some previous results may need to be re-interpreted. This arises from the delineation of the effects of microwave power, modulation amplitude and frequency, sample temperature and freezing rate on the EPR spectrum which is the combination of a broad line, attributed to C 60 (3-), and a 'spike' attributed to C 120 O impurities and other oxygen related species. Our results cast doubt on the existence of Jahn-Teller effects at low temperatures and of a low-lying spin quartet excited state
Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane
Directory of Open Access Journals (Sweden)
Afshin Taghva Manesh
2017-02-01
Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.
Heavy-ion transfer to high-spin states
International Nuclear Information System (INIS)
Lauterbach, C.
1985-01-01
Transfer reactions between very heavy ions, in particular about systems in which one or both collision partners are well deformed, are studied. These systems are expected to give rise to new phenomena which are related to the fact that the deformed nucleus has been Coulomb excited to a rotational or vibrational state at the time when the collision partners come into contact. In this paper the authors present results of experiments in which nuclei from the rare earth and the actinide region have been bombarded by various projectiles ranging from 34 S to 208 Pb at incident energies close to the Coulomb barrier. (Auth.)
International Nuclear Information System (INIS)
Alenius, N.G.
1975-01-01
For the test of nuclear models the study of the properties of nuclear states of high angular momentum is especially important, because such states can often be given very simple theoretical descriptions. High spin states are easily populated by use of reactions initiated by alpha particles or heavy ions. In this thesis a number of low-medium mass nuclei have been studied, with emphasis on high spin states. (Auth.)
Fulde-Ferrell-Like Molecular States in Spin-Orbit Coupled Ultracold Fermi Gases
Ye, Chong; Fu, Li-Bin
2017-08-01
We study the molecular state in three-component Fermi gases with a single impurity of 6 Li immersing in a no-interacting Fermi sea of 40 K in the presence of an equal weight combination of Rashba-type and Dresselhaus-type spin-orbit coupling. In the region where the Fermi sea has two disjointed Fermi surfaces, we find that there are two Fulde-Ferrell-like molecular states with dominating contributions from the lower helicity branch. Decreasing the scattering length or the spin-orbit coupled Fermi energy, we find the Fulde-Ferrell-like molecular state with small center-of-mass momentum is always energy favored and the other one will suddenly disappear. Supported by the National Basic Research Program of China (973 Program) under Grant Nos. 2013CBA01502, 2013CB834100, and the National Natural Science Foundation of China under Grant Nos. 11374040, 11475027, 11575027, 11274051, and 11075020
Phase Transitions in Definite Total Spin States of Two-Component Fermi Gases.
Yurovsky, Vladimir A
2017-05-19
Second-order phase transitions have no latent heat and are characterized by a change in symmetry. In addition to the conventional symmetric and antisymmetric states under permutations of bosons and fermions, mathematical group-representation theory allows for non-Abelian permutation symmetry. Such symmetry can be hidden in states with defined total spins of spinor gases, which can be formed in optical cavities. The present work shows that the symmetry reveals itself in spin-independent or coordinate-independent properties of these gases, namely as non-Abelian entropy in thermodynamic properties. In weakly interacting Fermi gases, two phases appear associated with fermionic and non-Abelian symmetry under permutations of particle states, respectively. The second-order transitions between the phases are characterized by discontinuities in specific heat. Unlike other phase transitions, the present ones are not caused by interactions and can appear even in ideal gases. Similar effects in Bose gases and strong interactions are discussed.
International Nuclear Information System (INIS)
Wang Qin; Chen Hong; Zheng Hang
2007-01-01
The effects of DM interaction on the density-of-states, the dimerization and the phase diagram in the antiferromagnetic Heisenberg chain coupled with quantum phonons have been studied by a nonadiabatic analytical approach. The results show that the effect of the DM interaction is to increase the staggered antisymmetric spin exchange interaction order but to decrease the spin dimerization and their competitions result in the lattice dimerization ordering parameter to increase for large staggered DM interaction parameter β and decrease for small β. A crossover of β exists in which the dimerization ordering parameter changes non-monotonously. As the DM interaction parameter D increases, depending on the appropriate values of spin-phonon coupling, phonon frequency and β, the system undergoes phase transition from spin gapless state to gapped state or reversely and can even reenter between the two states. The relation between the phonon-staggered ordering parameter, the spin-dimer order parameter and the staggered DM interaction order parameter gives clearly their contributing weights to the lattice dimerization
High-spin states of 39K and 42Ca, ch. 4
International Nuclear Information System (INIS)
Eggenhuisen, H.H.; Elstrom, L.P.; Engelbertink, G.A.P.; Aarts, H.J.M.
1978-01-01
High-spin states of 39 K and 42 Ca have been investigated with the 28 Si( 16 O, αpγ) 39 K and 28 Si( 16 O, 2pγ) 42 Ca reactions at a beam energy of 45 MeV. Gamma-gamma coincidence, γ-ray angular distribution and linear polarization measurements were performed with a Ge(Li)-NaI(Tl) Compton suppression spectrometer and a three-crystal Ge(Li) Compton polarimeter. High-spin states of 39 K at Esub(x)=7.14, 7.78 and 8.03 and of 42 Ca at Esub(x)=7.75 MeV are established. Unambiguous spin-parity assignments of Jsup(π)=11/2 - , 13/2 - , 15/2 + , 15/2 - , 17/2 + and 19/2 - to the 39 K levels at Esub(x)=5.35, 5.72, 6.48, 7.14, 7.78 and 8.03 MeV and of 6 - , 7 - , 8 - , 9 - and (8,10) to the 42 Ca levels at Esub(x)=5.49, 6.15, 6.41, 6.55 and 7.37 MeV, respectively, have been obtained. Further spin-parity restrictions, lifetime limits, excitation energies, branching ratios and multipole mixing ratios are reported. Discrepancies with previous Jsup(π) assignments are discussed in detail. (Auth.)
Direct Functionalization of Nitrogen Heterocycles via Rh-Catalyzed C-H Bond Activation
Energy Technology Data Exchange (ETDEWEB)
Lewis, Jared; Bergman, Robert; Ellman, Jonathan
2008-02-04
Nitrogen heterocycles are present in many compounds of enormous practical importance, ranging from pharmaceutical agents and biological probes to electroactive materials. Direct funtionalization of nitrogen heterocycles through C-H bond activation constitutes a powerful means of regioselectively introducing a variety of substituents with diverse functional groups onto the heterocycle scaffold. Working together, our two groups have developed a family of Rh-catalyzed heterocycle alkylation and arylation reactions that are notable for their high level of functional-group compatibility. This Account describes their work in this area, emphasizing the relevant mechanistic insights that enabled synthetic advances and distinguished the resulting transformations from other methods. They initially discovered an intramolecular Rh-catalyzed C-2-alkylation of azoles by alkenyl groups. That reaction provided access to a number of di-, tri-, and tetracyclic azole derivatives. They then developed conditions that exploited microwave heating to expedite these reactions. While investigating the mechanism of this transformation, they discovered that a novel substrate-derived Rh-N-heterocyclic carbene (NHC) complex was involved as an intermediate. They then synthesized analogous Rh-NHC complexes directly by treating precursors to the intermediate [RhCl(PCy{sub 3}){sub 2}] with N-methylbenzimidazole, 3-methyl-3,4-dihydroquinazolein, and 1-methyl-1,4-benzodiazepine-2-one. Extensive kinetic analysis and DFT calculations supported a mechanism for carbene formation in which the catalytically active RhCl(PCy{sub 3}){sub 2} fragment coordinates to the heterocycle before intramolecular activation of the C-H bond occurs. The resulting Rh-H intermediate ultimately tautomerizes to the observed carbene complex. With this mechanistic information and the discovery that acid co-catalysts accelerate the alkylation, they developed conditions that efficiently and intermolecularly alkylate a variety of
Spin and Wind Directions II: A Bell State Quantum Model.
Aerts, Diederik; Arguëlles, Jonito Aerts; Beltran, Lester; Geriente, Suzette; Sassoli de Bianchi, Massimiliano; Sozzo, Sandro; Veloz, Tomas
2018-01-01
In the first half of this two-part article (Aerts et al. in Found Sci. doi:10.1007/s10699-017-9528-9, 2017b), we analyzed a cognitive psychology experiment where participants were asked to select pairs of directions that they considered to be the best example of Two Different Wind Directions , and showed that the data violate the CHSH version of Bell's inequality, with same magnitude as in typical Bell-test experiments in physics. In this second part, we complete our analysis by presenting a symmetrized version of the experiment, still violating the CHSH inequality but now also obeying the marginal law, for which we provide a full quantum modeling in Hilbert space, using a singlet state and suitably chosen product measurements. We also address some of the criticisms that have been recently directed at experiments of this kind, according to which they would not highlight the presence of genuine forms of entanglement. We explain that these criticisms are based on a view of entanglement that is too restrictive, thus unable to capture all possible ways physical and conceptual entities can connect and form systems behaving as a whole. We also provide an example of a mechanical model showing that the violations of the marginal law and Bell inequalities are generally to be associated with different mechanisms.
Korenev, V. L.
2011-06-01
The periodical modulation of circularly polarized light with a frequency close to the electron spin resonance frequency induces a sharp change of the single electron spin orientation. Hyperfine interaction provides a feedback, thus fixing the precession frequency of the electron spin in the external and the Overhauser field near the modulation frequency. The nuclear polarization is bidirectional and the electron-nuclear spin system (ENSS) possesses a few stable states. The same physics underlie the frequency-locking effect for two-color and mode-locked excitations. However, the pulsed excitation with mode-locked laser brings about the multitudes of stable states in ENSS in a quantum dot. The resulting precession frequencies of the electron spin differ in these states by the multiple of the modulation frequency. Under such conditions ENSS represents a digital frequency converter with more than 100 stable channels.
Spectroscopy of high spin states in sup(211,212,213)Fr
International Nuclear Information System (INIS)
Byrne, A.P.; Dracoulis, G.D.; Fahlander, C.; Hubel, H.; Poletti, A.R.; Stuchbery, A.E.; Gerl, J.; Davie, R.F.; Poletti, S.J.
1985-08-01
The level structures of 211 Fr, 212 Fr and 213 Fr have been observed to high spins, approx. 28(h/2π) (and excitation energies approx. 8 MeV) using a variety of gamma-ray spectroscopic techniques. The structure of these nuclides is discussed in terms of couplings of single particle states through empirical shell model calculations. Good agreement with experiment is obtained. In 212 Fr and 213 Fr core-excited configurations are required to explain the properties of the highest states. A number of long lived states were observed in each nucleus some of which decay by by enhanced E3 transitions. The E3 transition strengths are discussed
Directory of Open Access Journals (Sweden)
Der-you Kao
2017-10-01
Full Text Available Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional formalism to a simple tetra-coordinated Fe(II-porphyrin molecule and show that the energetic orderings of the S = 1 and S = 2 spin states are changed qualitatively relative to the results of Generalized Gradient Approximation (developed by Perdew, Burke, and Ernzerhof, PBE-GGA and Local Density Approximation (developed by Perdew and Wang, PW92-LDA. Because the energetics, associated with changes in total spin, are small, we have also calculated the second-order spin–orbit energies and the zero-point vibrational energies to determine whether such corrections could be important in metal-substituted porphins. Our results find that the size of the spin–orbit and vibrational corrections to the energy orderings are small compared to the changes due to the self-interaction correction. Spin dependencies in the Infrared (IR/Raman spectra and the zero-field splittings are provided as a possible means for identifying the spin in porphyrins containing Fe(II.
Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.
Dubinets, Nikita; Slipchenko, Lyudmila V
2017-07-20
Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of noncovalent interactions. Monomer geometries in these dimers change significantly as a function of intermonomer separation. Several EFP schemes were considered, in which fragment parameters were prepared for a fragment in its gas-phase geometry or recomputed for each unique fragment geometry. Additionally, a scheme in which gas-phase fragment parameters are shifted according to relaxed fragment geometries is introduced and tested. EFP data are compared against the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method in a complete basis set (CBS) and the symmetry adapted perturbation theory (SAPT). All considered EFP schemes provide a good agreement with CCSD(T)/CBS for binding energies at equilibrium separations, with discrepancies not exceeding 2 kcal/mol. However, only the schemes that utilize relaxed fragment geometries remain qualitatively correct at shorter than equilibrium intermolecular distances. The EFP scheme with shifted parameters behaves quantitatively similar to the scheme in which parameters are recomputed for each monomer geometry and thus is recommended as a computationally efficient approach for large-scale EFP simulations of flexible systems.
Lifetimes of the low spin states in the superdeformed band of {sup 192}Hg
Energy Technology Data Exchange (ETDEWEB)
Lee, I Y; Baktash, C; Cullen, D; Garrett, J D; Johnson, N R; McGowan, F K; Winchell, D F [Oak Ridge National Lab., TN (United States); Yu, C H [Tennessee Univ., Knoxville, TN (United States)
1992-08-01
Superdeformed (SD) states with a 2:1 axis ratio have been observed in nuclei in the A = 150, 190, and the actinide regions. These states depopulate into normally deformed (ND) states by gamma decay, but so far the linking transitions have not been observed and the depopulation mechanism is not fully understood. Nuclei in different mass regions decay out at states with different spin (I), excitation energy above the ND yrast line (U) and lifetime {tau}. This variation is due to differences in the nuclear properties such as the barrier penetration probability, the level densities and the gamma transition strength of SD and ND states. One important factor is the competition between the collective E2 decay along the SD band and the statistical decay to the ND states. These transition rates, or the partial lifetimes, can be determined if the lifetime and the intensity of the gamma rays depopulating the SD states are known. (author). 4 refs., 2 tabs., 2 figs.
Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe
International Nuclear Information System (INIS)
Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.
1992-01-01
Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation
{gamma} decay of spin-isospin states in {sup 13}N via ({sup 3}He, t{gamma}) reaction
Energy Technology Data Exchange (ETDEWEB)
Ihara, F; Akimune, H; Daito, I; Fujimura, H; Fujiwara, M; Inomata, T; Ishibashi, K; Yoshida, H [Osaka Univ., Ibaraki (Japan). Research Center for Nuclear Physics; Fujita, Y
1998-03-01
Spin-isospin states in {sup 13}N have been studied by means of the {sup 13}C ({sup 3}He,t) reaction at and near zero degree, at E({sup 3}He)=450 MeV. Decayed {gamma}-rays from each state were measured at backward angle in coincidence with the ejectile tritons. The branching ratio of {gamma} decay for some of spin-isospin states were determined and were compared to those from previous data. (author)
Spin texture of the surface state of three-dimensional Dirac material Ca3PbO
Kariyado, Toshikaze
2015-04-01
The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca3PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca3PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types.
Spin texture of the surface state of three-dimensional Dirac material Ca3PbO
International Nuclear Information System (INIS)
Kariyado, Toshikaze
2015-01-01
The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca 3 PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca 3 PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types. (paper)
Quantum spin Hall states in graphene interacting with WS2 or WSe2
Kaloni, T. P.
2014-12-08
In the framework of first-principles calculations, we investigate the structural and electronic properties of graphene in contact with as well as sandwiched between WS2 and WSe2 monolayers. We report the modification of the band characteristics due to the interaction at the interface and demonstrate that the presence of the dichalcogenide results in quantum spin Hall states in the absence of a magnetic field.
Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States
Directory of Open Access Journals (Sweden)
Ludwik Adamowicz
2003-08-01
Full Text Available Abstract: Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for MnX6, X = H2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.
Structure of high-spin states in A {approx} 60 region
Energy Technology Data Exchange (ETDEWEB)
Nakada, Hitoshi [Chiba Univ. (Japan); Furutaka, K; Hatsukawa, Y [and others
1998-03-01
High-spin states in the proton-rich Cu-Zn nuclei are investigated by the experiments at JAERI. New levels and {gamma}-rays are identified by the particle-{gamma}-{gamma} coincidence, and J{sup P} assignments are made via the DCO ratio analysis. Yrast sequences are observed up to J {approx} 18 for {sup 62}Zn, and {sup 64}Zn, J {approx} 27/2 for {sup 61}Cu and J {approx} 23/2 for {sup 63}Cu. Though we cannot settle new J{sup P} values for {sup 61,63}Zn, their yrast sequence is also extended. In {sup 64}Zn, a doublet of {gamma}-rays is discovered at 1315 keV, clarifying the similarity in the level scheme between {sup 62}Zn and {sup 64}Zn. We reproduce the yrast levels by a shell-model calculation, by which structure of the high-spin states is further studied. A parity change in the yrast sequence is established, in which the unique-parity orbit 0g{sub 9/2} plays an essential role; one nucleon excitation to g{sub 9/2} gains high angular momentum with low seniority, at the cost of the single-parity energy. Second parity-change is also suggested by the calculation. Such parity change seems characteristic to spherical or nearly spherical nuclei. In {sup 61}Cu, concentration of the {gamma}-ray intensity is observed. This happens because a stretched 3-quasiparticle configuration including 0g{sub 9/2} is relatively stable, similarly to some isomers. Thus, by studying the structure of the high-spin states of the A {approx} 60 nuclei, we have clarified the role of unique-parity orbit in high-spin states, which may be generic to spherical and nearly spherical nuclei. (J.P.N.)
Quantum spin Hall states in graphene interacting with WS2 or WSe2
Kaloni, T. P.; Kou, L.; Frauenheim, T.; Schwingenschlö gl, Udo
2014-01-01
In the framework of first-principles calculations, we investigate the structural and electronic properties of graphene in contact with as well as sandwiched between WS2 and WSe2 monolayers. We report the modification of the band characteristics due to the interaction at the interface and demonstrate that the presence of the dichalcogenide results in quantum spin Hall states in the absence of a magnetic field.
High-Spin States in Odd-Odd N=Z {sup 46}V
Energy Technology Data Exchange (ETDEWEB)
O' Leary, C.D.; Bentley, M.A.; Appelbe, D.E.; Bark, R.A.; Cullen, D.M.; Erturk, S.; Maj. A.; Sheikh, J.A.; Warner, D.D.
1999-12-31
High-spin states up to the F{sub 7/2}-shell band termination at J{pi}=15+ have been observed for the first time in the odd-odd N=Z=23 nucleous {sup 46}V. The new level scheme has two separate structures corresponding to spherical and prolate shapes. A rotational band has very similar energies to the yrast sequence in {sup 46}Ti and is therefore assumed to be a T=1 configuration.
Corbin, Joshua R; Schomaker, Jennifer M
2017-04-13
Metal-catalyzed nitrene transfer reactions are an appealing and efficient strategy for accessing tetrasubstituted amines through the direct amination of tertiary C-H bonds. Traditional catalysts for these reactions rely on substrate control to achieve site-selectivity in the C-H amination event; thus, tunability is challenging when competing C-H bonds have similar steric or electronic features. One consequence of this fact is that the impact of catalyst identity on the selectivity in the competitive amination of tertiary C-H bonds has not been well-explored, despite the potential for progress towards predictable and catalyst-controlled C-N bond formation. In this communication, we report investigations into tunable and site-selective nitrene transfers between tertiary C(sp 3 )-H bonds using a combination of transition metal catalysts, including complexes based on Ag, Mn, Rh and Ru. Particularly striking was the ability to reverse the selectivity of nitrene transfer by a simple change in the identity of the N-donor ligand supporting the Ag(i) complex. The combination of our Ag(i) catalysts with known Rh 2 (ii) complexes expands the scope of successful catalyst-controlled intramolecular nitrene transfer and represents a promising springboard for the future development of intermolecular C-H N-group transfer methods.
UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.
Hauser, Simone A; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B
2017-03-28
Iridium(i) carbonyl complex [Ir(2,6-(P t Bu 2 CH 2 ) 2 C 6 H 3 )(CO)] undergoes reversible C-H bond activation of benzene and a series of fluorobenzenes on UV irradiation. Exclusive ortho-selectivity is observed in reactions of fluorobenzene and 1,2-difluorobenzene.
UV-light promoted C–H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex
Hauser, Simone A.; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B.
2017-01-01
Iridium(I) carbonyl complex [Ir(2,6-(PtBu2CH2)2C6H3)(CO)] undergoes reversible C–H bond activation of benzene and a series of fluorobenzenes on UV irradiation. Exclusive ortho-selectivity is observed in reactions of fluorobenzene and 1,2-difluorobenzene.\\ud \\ud
Gu, Haidong; Wang, Congyang
2015-06-07
A dehydrogenative olefination of C(sp(3))-H bonds is disclosed here, by merging rhenium catalysis with an alanine-derived hypervalent iodine(III) reagent. Thus, cyclic and acyclic ethers, toluene derivatives, cycloalkanes, and nitriles are all successfully alkenylated in a regio- and stereoselective manner.
Origin of the Ability of α-Fe2 O3 Mesopores to Activate C-H Bonds in Methane.
Dong, Bing; Han, Zhen; Zhang, Yongbo; Yu, Youyi; Kong, Aiguo; Shan, Yongkui
2016-02-01
Methane is a most abundant and inexpensive hydrocarbon feedstock for the production of chemicals and fuels. However, it is extremely difficult to directly convert methane to higher hydrocarbons because the C-H bonds in methane are the most stable C-H bonds of all hydrocarbons. The activation of the C-H bonds in methane by using an efficient and mild route remains a daunting challenge. Here, we show that the inner surface structures of the pore walls in mesoporous α-Fe 2 O 3 possess excellent catalytic performance for methane activation and convert C-H bonds into the C-O bonds in an O 2 atmosphere at 140 °C. We found that such unusual structures are mainly comprised of turbostratic ribbons and K crystal faces and have higher catalytic activity than the (110) plane. These results are without precedent in the history of catalysis chemistry and will provide a new pathway for designing and preparing highly efficient catalytic materials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
First observation of high spin states and isomeric decay in 210Fr
International Nuclear Information System (INIS)
Kanjilal, D.; Saha, S.; Bhattacharya, S.; Goswami, A.; Kshetri, R.; Raut, R.; Muralithar, S.; Singh, R. P.; Mukherjee, G.; Mukherjee, B.
2011-01-01
The first observation of the prompt and the delayed γ transitions involving the high spin states in 210 Fr is reported. The decay of the high spin states and the isomeric levels of 210 Fr, identified for the first time from the known sequence of low-lying transitions found earlier in the α decay of 214 Ac, were studied. High spin states of the doubly-odd 210 Fr, which were produced by the fusion evaporation reaction 197 Au ( 16 O, xn) 213-x Fr, were populated and the subsequent emitted γ rays were detected through the high-sensitivity germanium clover detector array INGA. The level scheme up to yrast levels of 5.3 MeV excitation energy and ∼20(ℎ/2π) angular momentum could be established for the first time through γγ, γγΔT coincidence, and DCO ratio measurements. A new low-lying isomeric transition at E γ = 203(2) keV was observed. The half-life was measured to be T 1/2 = 41(2) ns. The measured half-life was compared with the corresponding single-particle estimate, based on the level scheme obtained from the experiment.
Rhodium-Catalyzed C-C Bond Formation via Heteroatom-Directed C-H Bond Activation
Energy Technology Data Exchange (ETDEWEB)
Colby, Denise; Bergman, Robert; Ellman, Jonathan
2010-05-13
Once considered the 'holy grail' of organometallic chemistry, synthetically useful reactions employing C-H bond activation have increasingly been developed and applied to natural product and drug synthesis over the past decade. The ubiquity and relative low cost of hydrocarbons makes C-H bond functionalization an attractive alternative to classical C-C bond forming reactions such as cross-coupling, which require organohalides and organometallic reagents. In addition to providing an atom economical alternative to standard cross - coupling strategies, C-H bond functionalization also reduces the production of toxic by-products, thereby contributing to the growing field of reactions with decreased environmental impact. In the area of C-C bond forming reactions that proceed via a C-H activation mechanism, rhodium catalysts stand out for their functional group tolerance and wide range of synthetic utility. Over the course of the last decade, many Rh-catalyzed methods for heteroatom-directed C-H bond functionalization have been reported and will be the focus of this review. Material appearing in the literature prior to 2001 has been reviewed previously and will only be introduced as background when necessary. The synthesis of complex molecules from relatively simple precursors has long been a goal for many organic chemists. The ability to selectively functionalize a molecule with minimal pre-activation can streamline syntheses and expand the opportunities to explore the utility of complex molecules in areas ranging from the pharmaceutical industry to materials science. Indeed, the issue of selectivity is paramount in the development of all C-H bond functionalization methods. Several groups have developed elegant approaches towards achieving selectivity in molecules that possess many sterically and electronically similar C-H bonds. Many of these approaches are discussed in detail in the accompanying articles in this special issue of Chemical Reviews. One approach
Baishya, Bikash; Reddy, G N Manjunatha; Prabhu, Uday Ramesh; Row, T N Guru; Suryaprakash, N
2008-10-23
The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe overlap of (1)H resonances from the two aromatic rings, in addition to several short and long-range scalar couplings experienced by each proton. With no detectable scalar couplings between the inter-ring spins, the (1)H NMR spectra can be construed as an overlap of spectra from two independent phenyl rings. In the present study we demonstrate that it is possible to separate the individual spectrum for each aromatic ring by spin system filtering employing the multiple-quantum-single-quantum correlation methodology. Furthermore, the two spin states of fluorine are utilized to simplify the spectrum corresponding to each phenyl ring by the spin-state selection. The demonstrated technique reduces spectral complexity by a factor of 4, in addition to permitting the determination of long-range couplings of less than 0.2 Hz and the relative signs of heteronuclear couplings. The technique also aids the judicious choice of the spin-selective double-quantum-single-quantum J-resolved experiment to determine the long-range homonuclear couplings of smaller magnitudes.
Quadrupole moments of high spin states in the trans lead region
International Nuclear Information System (INIS)
Neyens, G.; Hardeman, F.; Nouwen, R.; S'heeren, G.; Van Den Bergh, M.; Cousement, R.
1990-01-01
The last few years, a lot of attention has been paid to the trans lead region. A reason for this has to be found in the fact that 208 Pb is a double magic core: both its proton and neutron shell are closed. This means that all nuclei in the lead region can be described well by the shell model, using a spherical 208 Pb core (spherical symmetric potential) and some valence particles or holes around it. The question is whether this model is also correct for high spin states. In this region, isomers with high angular momenta can only be created by alignment of all the spins of the valence particles and holes. And in some cases, alignment is not enough: core excitations are necessary to build up the large spin value of the isomeric state (e.g. the 63/2-isomer in 211 Rn. This means that a neutron pair from the closed N = 126 shell is broken up and one or both neutrons are excited to a level with higher energy and spin. The alignment of the valence-particle-spins causes an increase of the interactions between the valence particles (holes) on one hand, and between the valence particles (holes) and the hard core on the other hand. The latter interaction can cause a deformation of the core. The two interactions are taken into account in two different models: The SERI model (Spherical shell model with Empirical Residual Interactions) and the DIPM (Deformed Independent Particle Model). This paper reports that the effect of alignment of the spins of the valence particles in an isomeric state has been taken into account in the shell model by using residual interactions between the valence particles. These interactions are introduced in the theory in an empirical way or are calculated. Another model, the DIPM, takes into account the effect of alignment in a natural way: it starts from a deformed core (e.g. an axial symmetric potential) in which the valence particles are moving independently from each other)
Gani, Terry Z H; Kulik, Heather J
2017-11-14
Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low-spin GGA ground states are instead correctly predicted as high-spin with a hybrid functional). The degree of spin-splitting sensitivity to exchange can be understood based on the chemical composition of the complex, but the effect of exchange on reaction energetics within a single spin state is less well-established. Across a number of model iron complexes, we observe strong exchange sensitivities of reaction barriers and energies that are of the same magnitude as those for spin splitting energies. We rationalize trends in both reaction and spin energetics by introducing a measure of delocalization, the bond valence of the metal-ligand bonds in each complex. The bond valence thus represents a simple-to-compute property that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes. Close agreement of the resulting per-metal-organic-bond sensitivity estimates, together with failure of alternative descriptors demonstrates the utility of the bond valence as a robust descriptor of how differences in metal-ligand delocalization produce differing relative energetics with exchange tuning. Our unified description explains the overall effect of exact exchange tuning on the paradigmatic two-state FeO + /CH 4 reaction that combines challenges of spin-state and reactivity predictions. This new descriptor-sensitivity relationship provides a path to quantifying how predictions in transition-metal complex screening are sensitive to the
Song, Qi; Mi, Jian; Zhao, Dan; Su, Tang; Yuan, Wei; Xing, Wenyu; Chen, Yangyang; Wang, Tianyu; Wu, Tao; Chen, Xian Hui; Xie, X. C.; Zhang, Chi; Shi, Jing; Han, Wei
2016-01-01
There has been considerable interest in exploiting the spin degrees of freedom of electrons for potential information storage and computing technologies. Topological insulators (TIs), a class of quantum materials, have special gapless edge/surface states, where the spin polarization of the Dirac fermions is locked to the momentum direction. This spin–momentum locking property gives rise to very interesting spin-dependent physical phenomena such as the Edelstein and inverse Edelstein effects. However, the spin injection in pure surface states of TI is very challenging because of the coexistence of the highly conducting bulk states. Here, we experimentally demonstrate the spin injection and observe the inverse Edelstein effect in the surface states of a topological Kondo insulator, SmB6. At low temperatures when only surface carriers are present, a clear spin signal is observed. Furthermore, the magnetic field angle dependence of the spin signal is consistent with spin–momentum locking property of surface states of SmB6. PMID:27834378
Solid state NMR, basic theory and recent progress for quadrupole nuclei with half-integer spin
International Nuclear Information System (INIS)
Dieter, F.
1998-01-01
This review describes the basic theory and some recently developed techniques for the study of quadrupole nuclei with half integer spins in powder materials. The latter is connected to the introduction of the double rotation (DOR) by A. Samoson et al. (1) and to the introduction of the multiple quantum magic-angle spinning (MQ MAS) technique by L. Frydman et. al. (2). For integer spins, especially the solid-state deuterium magnetic resonance, we refer to the review of G.L. Hoatson and R.L. Vold: '' 2 H-NMR Spectroscopy of Solids and Liquid Crystals'' (3). For single crystals we refer to O. Kanert and M. Mehring: ''Static quadrupole effects in disordered cubic solids''(4) and we would like also to mention the ''classic'' review of M.H. Cohen and F. Reif: ''Quadrupole effects in NMR studies of solids'' (5). Some more recent reviews in the field under study are D. Freude and J. Haase ''Quadrupole effects in solid-state NMR'' (6). Ch. Jager: ''Satellite Transition Spectroscopy of Quadrupolar Nuclei'' (7) and B.F. Chmelka and J.W. Zwanziger: ''Solid State NMR Line Narrowing Methods for Quadrupolar Nuclei - Double Rotation and Dynamic-Angle Spinning'' (8). A survey of nuclear quadrupole frequency data published before the end of 1982 is given by H. Chihara and N. Nakamura in Landolt-Bornstein, Vol. 20 (9). Values of the chemical shift of quadrupole nuclei in solids can be found in books such as ''Multinuclear NMR'' edited by J. Mason (10). In section 9 of ref (6) some electric field gradient and chemical shift data published from 1983 to 1992 for the most studied quadrupole nuclei sup 27 Al, sup 23 Na, and sup 17 O are given
Grigoriev, S. V.; Sukhanov, A. S.; Altynbaev, E. V.; Siegfried, S.-A.; Heinemann, A.; Kizhe, P.; Maleyev, S. V.
2015-12-01
We develop the technique to study the spin-wave dynamics of the full-polarized state of the Dzyaloshinskii-Moriya helimagnets by polarized small-angle neutron scattering. We have experimentally proven that the spin-waves dispersion in this state has the anisotropic form. We show that the neutron scattering image displays a circle with a certain radius which is centered at the momentum transfer corresponding to the helix wave vector in helimagnetic phase ks, which is oriented along the applied magnetic field H . The radius of this circle is directly related to the spin-wave stiffness of this system. This scattering depends on the neutron polarization showing the one-handed nature of the spin waves in Dzyaloshinskii-Moriya helimagnets in the full-polarized phase. We show that the spin-wave stiffness A for MnSi helimagnet decreased twice as the temperature increases from zero to the critical temperature Tc.
Hot nuclei with high spin states in collisions between heavy nuclei
International Nuclear Information System (INIS)
Galin, J.
1991-01-01
In the first part of this contribution we have shown that pretty hot nuclei could be obtained in peripheral collisions of Kr+Au. The collisions considered in the chosen example give rise to a nucleus of Z=28 with a kinetic energy of 1600 MeV (i.e. a velocity close to 27 MeV/u to be compared with the 32 MeV/u of the beam). The excitation energy deposited in the non-detected target like-nucleus, deduced from the neutron multiplicity measurements, amounts to 700 MeV (T= 6 MeV). In the second part of the contribution one used the well known properties of fission, and particularly its sensitivity to spin, to show in a qualitative way that pretty high spin values are into play. A more quantitative analysis together with additional measurements are still needed in order to infer precise figures of spin. It can be noted that for the 29 MeV/u Pb+Au reaction 1 max amounts to 1700 ℎ. If we assume that the sticking or rolling conditions can be fulfilled for initial angular momenta of about 2/3 1 max , then a projectile-like (and its target partner) could acquire an intrinsic spin of about 160 ℎ. The behavior of a Pb-like nucleus brought in such an exotic state (T=6 MeV and J=160ℎ)) is certainly worth to be studied in detail. It is also worth recalling that, when obtained in peripheral collisions, the hot nuclei thus formed do not suffer much initial compression at variance with what happens in more central collisions. There is thus an interesting field to be explored of hot, high spin but uncompressed nuclei
Number of states with given spin J of n fermions in a j orbit
International Nuclear Information System (INIS)
Talmi, Igal
2005-01-01
A recursion formula for the number of states with a given value of total spin J of n identical fermions in a j orbit, N(J,j,n), is derived. That number is expressed in terms of the number of states with some values of J, of n,n-1, and n-2 fermions in a (j-1) orbit. This formula may be used in calculating N(J,j,n). In this paper the formula is used to prove some interesting results that were found empirically by Zhao and Arima
Cleavage of sp3 C-O bonds via oxidative addition of C-H bonds.
Choi, Jongwook; Choliy, Yuriy; Zhang, Xiawei; Emge, Thomas J; Krogh-Jespersen, Karsten; Goldman, Alan S
2009-11-04
(PCP)Ir (PCP = kappa(3)-C(6)H(3)-2,6-[CH(2)P(t-Bu)(2)](2)) is found to undergo oxidative addition of the methyl-oxygen bond of electron-poor methyl aryl ethers, including methoxy-3,5-bis(trifluoromethyl)benzene and methoxypentafluorobenzene, to give the corresponding aryloxide complexes (PCP)Ir(CH(3))(OAr). Although the net reaction is insertion of the Ir center into the C-O bond, density functional theory (DFT) calculations and a significant kinetic isotope effect [k(CH(3))(OAr)/k(CD(3))(OAr) = 4.3(3)] strongly argue against a simple insertion mechanism and in favor of a pathway involving C-H addition and alpha-migration of the OAr group to give a methylene complex followed by hydride-to-methylene migration to give the observed product. Ethoxy aryl ethers, including ethoxybenzene, also undergo C-O bond cleavage by (PCP)Ir, but the net reaction in this case is 1,2-elimination of ArO-H to give (PCP)Ir(H)(OAr) and ethylene. DFT calculations point to a low-barrier pathway for this reaction that proceeds through C-H addition of the ethoxy methyl group followed by beta-aryl oxide elimination and loss of ethylene. Thus, both of these distinct C-O cleavage reactions proceed via initial addition of a C(sp(3))-H bond, despite the fact that such bonds are typically considered inert and are much stronger than C-O bonds.
Modeling the hyperfine state selectivity of a short lamb-shift spin-filter polarimeter
International Nuclear Information System (INIS)
Mendez, A.J.; Roper, C.D.; Clegg, T.B.
1995-01-01
An rf cavity, previously used as a spin filter in a Lamb-shift polarized ion source, is being adapted for use as a polarimeter in an atomic beam polarized hydrogen and deuterium ion source. Paramount among the design criteria is maintaining the current source performance while providing on-line beam polarization monitoring. This requires minimizing both the polarimeter system length and the coupling with the magnetic fields of the other ion source systems. Detailed computer calculations have modeled the four-level interaction involving the 2S 1/2 -2P 1/2 states of the atomic beam. These indicate that a significantly shorter spin-filter cavity and uniform axial magnetic field than used in the Lamb-shift source do not compromise the spin-state selectivity. The calculations also predict the axial magnetic field uniformity needed as well as the gains achieved from proper shaping of the cavity rf and dc fields. copyright 1995 American Institute of Physics
High spin states in 181Ir and backbending phenomena in the Os-Pt region
Kaczarowski, R.; Garg, U.; Funk, E. G.; Mihelich, J. W.
1992-01-01
The 169Tm(16O,4n)181Ir reaction has been employed to investigate the high spin states of 181Ir using in-beam γ spectroscopy. A well-developed system of levels built on the h9/2 subshell was identified up to a maximum spin of (41/2-). Two rotational bands built on the isomeric states with τ1/2=0.33 μs (Ex=289.2 keV) and 0.13 μs (Ex=366.2 keV), respectively, were observed. The deduced gK values of 1.19+/-0.11 and 1.50+/-0.12 indicate Nilsson assignments of 9/2-[514] and 5/2+[402], respectively, for the bandheads of these bands. A high spin (I>=19/2) isomer with τ1/2=22 ns was found at an excitation energy above 1.96 MeV. The experimental results are discussed in terms of rotational models including Coriolis coupling and providing for a stable triaxial shape of the 181Ir nucleus.
High-spin states in 136La and possible structure change in the N =79 region
Nishibata, H.; Leguillon, R.; Odahara, A.; Shimoda, T.; Petrache, C. M.; Ito, Y.; Takatsu, J.; Tajiri, K.; Hamatani, N.; Yokoyama, R.; Ideguchi, E.; Watanabe, H.; Wakabayashi, Y.; Yoshinaga, K.; Suzuki, T.; Nishimura, S.; Beaumel, D.; Lehaut, G.; Guinet, D.; Desesquelles, P.; Curien, D.; Higashiyama, K.; Yoshinaga, N.
2015-05-01
High-spin states in the odd-odd nucleus 136La, which is located close to the β -stability line, have been investigated in the radioactive-beam-induced fusion-evaporation reaction 124Sn(17N,5 n ). The use of the radioactive beam enabled a highly sensitive and successful search for a new isomer [14+,T1 /2=187 (27 ) ns] in 136La. In the A =130 -140 mass region, no such long-lived isomer has been observed at high spin in odd-odd nuclei. The 136La level scheme was revised, incorporating the 14+ isomer and six new levels. The results were compared with pair-truncated shell model (PTSM) calculations which successfully explain the level structure of the π h11 /2⊗ν h11/2 -1 bands in 132La and 134La. The isomerism of the 14+ state was investigated also by a collective model, the cranked Nilsson-Strutinsky (CNS) model, which explains various high-spin structures in the medium-heavy mass region. It is suggested that a new type of collective structure is induced in the PTSM model by the increase of the number of π g7 /2 pairs, and/or in the CNS model by the configuration change associated with the shape change in 136La.
Physical states and BRST operators for higher-spin W strings
International Nuclear Information System (INIS)
Liu, Yu-Xiao; Wei, Shao-Wen; Ren, Ji-Rong; Zhang, Li-Jie
2009-01-01
In this paper, we mainly investigate the W 2,s M x W 2,s L system, in which the matter and the Liouville subsystems generate the W 2,s M and W 2,s L algebras, respectively. We first give a brief discussion of the physical states for the corresponding W strings. The lower states are given by freezing the spin-2 and spin-s currents. Then, introducing two pairs of ghost-like fields, we give the realizations of the W 1,2,s algebras. Based on these linear realizations, the BRST operators for the W 2,s algebras are obtained. Finally, we construct new BRST charges of the Liouville system for the W 2,s L strings at the specific values of the central charges c: c=-(22)/(5) for the W 2,3 L algebra, c=-24 for the W 2,4 L algebra and c=-2,-(286)/(3) for the W 2,6 L algebra, at which the corresponding W 2,s L algebras are singular. (orig.)
Non-local ground-state functional for quantum spin chains with translational broken symmetry
Energy Technology Data Exchange (ETDEWEB)
Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica
2011-07-01
Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to
Non-local ground-state functional for quantum spin chains with translational broken symmetry
International Nuclear Information System (INIS)
Libero, Valter L.; Penteado, Poliana H.; Veiga, Rodrigo S.
2011-01-01
Full text. Thanks to the development and use of new materials with special doping, it becomes relevant the study of Heisenberg spin-chains with broken translational symmetry, induced for instance by finite-size effects, bond defects or by impurity spin in the chain. The exact numerical results demands huge computational efforts, due to the size of the Hilbert space involved and the lack of symmetry to exploit. Density Functional Theory (DFT) has been considered a simple alternative to obtain ground-state properties for such systems. Usually, DFT starts with a uniform system to build the correlation energy and after implement a local approximation to construct local functionals. Based on our prove of the Hohenberg-Kohn theorem for Heisenberg models, and in order to describe more realistic models, we have recently developed a non-local exchange functional for the ground-state energy of quantum-spin chains. A alternating-bond chain is used to obtain the correlation energy and a local unit-cell approximation - LUCA, is defined in the context of DFT. The alternating chain is a good starting point to construct functionals since it is intrinsically non-homogeneous, therefore instead of the usual local approximation (like LDA for electronic systems) we need to introduce an approximation based upon a unit cell concept, that renders a non-local functional in the bond exchange interaction. The agreement with exact numerical data (obtained only for small chains, although the functional can be applied for chains with arbitrary size) is significantly better than in our previous local formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. These results encourage us to extend the concept of LUCA for chains with alternating-spin magnitudes. We also have constructed a non-local functional based on an alternating-spin chain, instead of a local alternating-bond, using spin-wave-theory. Because of its non-local nature, this functional is expected to
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-15
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the relative margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network's Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Wernsdorfer, W.; Ohm, T.; Sangregorio, C.; Sessoli, R.; Mailly, D.; Paulsen, C.
1999-05-01
Below 360 mK, Fe8 magnetic molecular clusters are in the pure quantum relaxation regime and we show that the predicted ``square-root time'' relaxation is obeyed, allowing us to develop a new method for watching the evolution of the distribution of molecular spin states in the sample. We measure as a function of applied field H the statistical distribution P\\(ξH\\) of magnetic energy bias ξH acting on the molecules. Tunneling initially causes rapid transitions of molecules, thereby ``digging a hole'' in P\\(ξH\\) (around the resonant condition ξH = 0). For small initial magnetization values, the hole width shows an intrinsic broadening which may be due to nuclear spins.
High-spin states in the A=39 mirror nuclei 39Ca and 39K
International Nuclear Information System (INIS)
Andersson, T.; Rudolph, D.; Fahlander, C.; Eberth, J.; Thomas, H.G.; Haslip, D.; Svensson, C.E.; Waddington, J.C.; LaFosse, D.R.; Sarantites, D.G.; Weintraub, W.; Wilson, J.N.; Brown, B.A.
1999-01-01
High-spin states of the mass A=39 mirror pair 39 K and 39 Ca were investigated via the fusion-evaporation reaction 28 Si+ 16 O at 125 MeV beam energy. The gammasphere array in conjunction with the 4π charged-particle detector array microball and neutron detectors was used to detect γ rays in coincidence with evaporated light particles. The results of the first high-spin study of the T z =-1/2 nucleus 39 Ca are discussed in terms of mirror symmetry and compared to spherical shell-model calculations in the 1d 3/2 -1f 7/2 configuration space. (orig.)
Field-induced States and Excitations in the Quasicritical Spin-1 /2 Chain Linarite
Cemal, Eron; Enderle, Mechthild; Kremer, Reinhard K.; Fâk, Björn; Ressouche, Eric; Goff, Jon P.; Gvozdikova, Mariya V.; Zhitomirsky, Mike E.; Ziman, Tim
2018-02-01
The mineral linarite, PbCuSO4(OH )2 , is a spin-1 /2 chain with frustrating nearest-neighbor ferromagnetic and next-nearest-neighbor antiferromagnetic exchange interactions. Our inelastic neutron scattering experiments performed above the saturation field establish that the ratio between these exchanges is such that linarite is extremely close to the quantum critical point between spin-multipolar phases and the ferromagnetic state. We show that the predicted quantum multipolar phases are fragile and actually suppressed by a tiny orthorhombic exchange anisotropy and weak interchain interactions in favor of a dipolar fan phase. Including this anisotropy in classical simulations of a nearly critical model explains the field-dependent phase sequence of the phase diagram of linarite, its strong dependence of the magnetic field direction, and the measured variations of the wave vector as well as the staggered and the uniform magnetizations in an applied field.
Nonequilibrium current-carrying steady states in the anisotropic X Y spin chain
Lancaster, Jarrett L.
2016-05-01
Out-of-equilibrium behavior is explored in the one-dimensional anisotropic X Y model. Initially preparing the system in the isotropic X X model with a linearly varying magnetic field to create a domain-wall magnetization profile, dynamics is generated by rapidly changing the exchange interaction anisotropy and external magnetic field. Relaxation to a nonequilibrium steady state is studied analytically at the critical transverse Ising point, where correlation functions may be computed in closed form. For arbitrary values of anisotropy and external field, an effective generalized Gibbs' ensemble is shown to accurately describe observables in the long-time limit. Additionally, we find spatial oscillations in the exponentially decaying, transverse spin-spin correlation functions with wavelength set by the magnetization jump across the initial domain wall. This wavelength depends only weakly on anisotropy and magnetic field in contrast to the current, which is highly dependent on these parameters.
Spin-isospin excitation of 3He with three-proton final state
Ishikawa, Souichi
2018-01-01
Spin-isospin excitation of the {}^3He nucleus by a proton-induced charge exchange reaction, {}^3He(p,n)ppp, at forward neutron scattering angle is studied in a plane wave impulse approximation (PWIA). In PWIA, cross sections of the reaction are written in terms of proton-neutron scattering amplitudes and response functions of the transition from {}3He to the three-proton state by spin-isospin transition operators. The response functions are calculated with realistic nucleon-nucleon potential models using a Faddeev three-body method. Calculated cross sections agree with available experimental data in substance. Possible effects arising from the uncertainty of proton-neutron amplitudes and three-nucleon interactions in the three-proton system are examined.
Medium-spin states in the N=80 nuclei 139Pr and 141Pm
International Nuclear Information System (INIS)
Piiparinen, M.; Kortelahti, M.; Pakkanen, A.; Komppa, T.; Komu, R.
1979-10-01
The level structures of 139 Pr and 141 Pm have been investigated using (p,2n), ( 3 He,3n) and (α,4n) reactions and methods of in-beam γ-ray and electron spectroscopy. Fourteen new levels with spins up to (23 + /2) were observed in 139 Pr and seventeen new levels with spins up to 19 - /2 in 141 Pm. The level structures in both nuclei can be described by coupling the odd-proton intrinsic states to the excitations of the doubly even core. The ordering of the levels in the πhsub(11/2)x2 + multiplet is discussed on the basis of the triaxial rotor-plus-particle model calculations. The calculations suggest that a transition from a basically prolate to an oblate triaxial shape takes place between the neutron numbers N = 78 and N = 80. A γ deformation of 34 was deduced for both 139 Pr and 141 Pm. (author)
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-01
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network’s Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet
Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.
2017-03-01
The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.
USING MAGNETIC MOMENTS TO UNVEIL THE NUCLEAR STRUCTURE OF LOW-SPIN NUCLEAR STATES
Directory of Open Access Journals (Sweden)
Diego A. Torres
2011-07-01
Full Text Available The experimental study of magnetic moments for nuclear states near the ground state, I ≤ 2, provides a powerful tool to test nuclear structure models. Traditionally, the use of Coulomb excitation reactions has been used to study low spin states, mostly I = 2. The use of alternative reaction channels, such as α transfer, for the production of radioactive species that, otherwise, will be only produced in future radioactive beam facilities has proved to be an alternative to measure not only excited states with I > 2, but to populate and study long-live radioactive nuclei. This contribution will present the experimental tools and challenges for the use of the transient field technique for the measurement of g factors in nuclear states with I ≤ 2, using Coulomb excitation and α-transfer reactions. Recent examples of experimental results near the N = 50 shell closure, and the experimental challenges for future implementations with radioactive beams, will be discussed.
New Approaches For Asteroid Spin State and Shape Modeling From Delay-Doppler Radar Images
Raissi, Chedy; Lamee, Mehdi; Mosiane, Olorato; Vassallo, Corinne; Busch, Michael W.; Greenberg, Adam; Benner, Lance A. M.; Naidu, Shantanu P.; Duong, Nicholas
2016-10-01
Delay-Doppler radar imaging is a powerful technique to characterize the trajectories, shapes, and spin states of near-Earth asteroids; and has yielded detailed models of dozens of objects. Reconstructing objects' shapes and spins from delay-Doppler data is a computationally intensive inversion problem. Since the 1990s, delay-Doppler data has been analyzed using the SHAPE software. SHAPE performs sequential single-parameter fitting, and requires considerable computer runtime and human intervention (Hudson 1993, Magri et al. 2007). Recently, multiple-parameter fitting algorithms have been shown to more efficiently invert delay-Doppler datasets (Greenberg & Margot 2015) - decreasing runtime while improving accuracy. However, extensive human oversight of the shape modeling process is still required. We have explored two new techniques to better automate delay-Doppler shape modeling: Bayesian optimization and a machine-learning neural network.One of the most time-intensive steps of the shape modeling process is to perform a grid search to constrain the target's spin state. We have implemented a Bayesian optimization routine that uses SHAPE to autonomously search the space of spin-state parameters. To test the efficacy of this technique, we compared it to results with human-guided SHAPE for asteroids 1992 UY4, 2000 RS11, and 2008 EV5. Bayesian optimization yielded similar spin state constraints within a factor of 3 less computer runtime.The shape modeling process could be further accelerated using a deep neural network to replace iterative fitting. We have implemented a neural network with a variational autoencoder (VAE), using a subset of known asteroid shapes and a large set of synthetic radar images as inputs to train the network. Conditioning the VAE in this manner allows the user to give the network a set of radar images and get a 3D shape model as an output. Additional development will be required to train a network to reliably render shapes from delay
In-Beam Studies of High Spin States in Mercury -182 and MERCURY-184
Bindra, Kanwarjit Singh
The high spin states in ^{182 }Hg were studied by using the reaction ^{154}Gd(^{32}S, 4n) at the Holifield Heavy Ion Research Facility. In addition, the in-beam gamma-rays in ^{183}Hg were identified for the first time using the reaction ^{155}Gd(^{32}S, 4n) at the Argonne BGO-FMA facility. Five new bands were observed for the first time in ^{182}Hg by studying the gamma-gamma coincidence relationships. The spins and parities of the nuclear levels were assigned on the basis of the measured ratios of directional correlations for oriented nuclei (DCO ratios). Shape co-existence similar to that observed in ^{184{-}186}Hg was established. The well deformed prolate band was extended to a state with tentative spin (20^+). The 2^+ state of the prolate band was identified at an energy of 548.6 keV which is higher in energy than in ^{184}Hg. A two parameter band mixing calculation yielded an interaction strength of 87 keV between the prolate 2^+ and the oblate 2^+ states. Four of the five new bands were found to be similar in behavior to ones seen in ^{184}Hg. An attempt was made to study the behavior of some of these bands at high spins by analyzing their kinematic and dynamic moments of inertia. The gamma-ray transitions in ^{183}Hg were identified from fragment-gamma and gamma-gamma coincidence measurements. A total of five bands of levels were identified and the spins and parities of the levels were assigned by comparing the level scheme of ^{138 }Hg obtained with that of ^ {185}Hg established previously. The interpretation of these bands in terms of associated quasi-particle configurations also relies on noted similarities with the structure of ^{185}Hg. Shape co-existence was established in ^{183}Hg as a result of this study. Two of the bands associated with the (624) 9/2^+ orbital were found to exhibit signature splitting, as expected for i _{13/2} excitations built on the prolate shape with moderate deformation. Two other bands which do not show signature splitting
The angular dependence of spin-state energy splittings in the ? core
Groß, Lynn; Steenbock, Torben; Herrmann, Carmen
2013-07-01
Spin-state energy splittings are highly relevant for catalysis, molecular magnetism, and materials science, yet continue to pose a challenge for electronic structure methods. For a Fe2O2+ 2 core, we evaluate the bridging angle dependence of energy splittings between ferromagnetically and antiferromagnetically coupled states for different exchange-correlation functionals, and compare with complete active space self-consistent field (CASSCF) values, also including second-order perturbative corrections (CASPT2). CASSCF and CASPT2 yield strong antiferromagnetic coupling, with the smallest coupling at 100°, and a smooth dependence on the angle for Fe-O-Fe angles of 70° to 120°. Interestingly, this is qualitatively the same behaviour as often found for stable dinuclear transition metal complexes. While all functionals show the same angular dependence as CASPT2, they favour the antiferromagnetic state less strongly. Pure functionals such as BP86, BLYP, SSB-D, and TPSS come closer to the CASPT2 results (with energy splittings by about 60 kJ/mol smaller than the CASPT2 ones) than hybrid functionals. The hybrid functionals B3LYP, B3LYP⋆, and PBE0 favour the antiferromagnetic state even less strongly, resulting in ferromagnetic coupling for angles around 100°. The good qualitative agreement between CASPT2 and CASSCF on the one hand and CASPT2 and density functional theory on the other hand for angles between 70° and 110° suggests that the chosen active space of 18 electrons in 14 orbitals may be adequate for spin-state energy splitting of Fe2O2+ 2 in that region (possibly due to error cancellation), while angles of 60° or 120° may require larger active spaces. This study is complemented by an analysis of local spins, local charges, and CASSCF natural orbitals.
Das, Shekhar; Sirohi, Anshu; Kumar Gupta, Gaurav; Kamboj, Suman; Vasdev, Aastha; Gayen, Sirshendu; Guptasarma, Prasenjit; Das, Tanmoy; Sheet, Goutam
2018-06-01
Majority of the A2B3 -type chalcogenide systems with strong spin-orbit coupling (SOC), such as Bi2Se3,Bi2Te3 , and Sb2Te3 , etc., are topological insulators. One important exception is Sb2Se3 where a topological nontrivial phase was argued to be possible under ambient conditions, but such a phase could be detected to exist only under pressure. In this paper, we show that Sb2Se3 like Bi2Se3 displays a generation of highly spin-polarized current under mesoscopic superconducting point contacts as measured by point-contact Andreev reflection spectroscopy. In addition, we observe a large negative and anisotropic magnetoresistance of the mesoscopic metallic point contacts formed on Sb2Se3 . Our band-structure calculations confirm the trivial nature of Sb2Se3 crystals and reveal two trivial surface states one of which shows large spin splitting due to Rashba-type SOC. The observed high spin polarization and related phenomena in Sb2Se3 can be attributed to this spin splitting.
Energy Technology Data Exchange (ETDEWEB)
D' Ariano, G M [Quantum Optics and Information Group, INFM Udr Pavia, Dipartimento di Fisica ' Alessandro Volta' and INFM, Via Bassi 6, 27100 Pavia (Italy); Maccone, L [Quantum Optics and Information Group, INFM Udr Pavia, Dipartimento di Fisica ' Alessandro Volta' and INFM, Via Bassi 6, 27100 Pavia (Italy); Paini, M [Quantum Optics and Information Group, INFM Udr Pavia, Dipartimento di Fisica ' Alessandro Volta' and INFM, Via Bassi 6, 27100 Pavia (Italy)
2003-02-01
We propose a tomographic reconstruction scheme for spin states. The experimental set-up, which is a modification of the Stern-Gerlach scheme, can be easily performed with currently available technology. The method is generalized to multiparticle states, analysing the spin-1/2 case for indistinguishable particles. Some Monte Carlo numerical simulations are given to illustrate the technique.
International Nuclear Information System (INIS)
D'Ariano, G M; Maccone, L; Paini, M
2003-01-01
We propose a tomographic reconstruction scheme for spin states. The experimental set-up, which is a modification of the Stern-Gerlach scheme, can be easily performed with currently available technology. The method is generalized to multiparticle states, analysing the spin-1/2 case for indistinguishable particles. Some Monte Carlo numerical simulations are given to illustrate the technique
Vinson, Alec M.; Hansen, Brad M. S.
2017-12-01
One long-standing problem for the potential habitability of planets within M dwarf systems is their likelihood to be tidally locked in a synchronously rotating spin state. This problem thus far has largely been addressed only by considering two objects: the star and the planet itself. However, many systems have been found to harbour multiple planets, with some in or very near to mean motion resonances. The presence of a planetary companion near a mean motion resonance can induce oscillatory variations in the mean motion of the planet, which we demonstrate can have significant effects on the spin state of an otherwise synchronously rotating planet. In particular, we find that a planetary companion near a mean motion resonance can excite the spin states of planets in the habitable zone of small, cool stars, pushing otherwise synchronously rotating planets into higher amplitude librations of the spin state, or even complete circulation resulting in effective stellar days with full surface coverage on the order of years or decades. This increase in illuminated area can have potentially dramatic influences on climate, and thus on habitability. We also find that the resultant spin state can be very sensitive to initial conditions due to the chaotic nature of the spin state at early times within certain regimes. We apply our model to two hypothetical planetary systems inspired by the K00255 and TRAPPIST-1 systems, both of which have Earth-sized planets in mean motion resonances orbiting cool stars.
International Nuclear Information System (INIS)
Zheng Gong-Ping; Qin Shuai-Feng; Wang Shou-Yang; Jian Wen-Tian
2013-01-01
The ground states of the ultracold spin-1 atoms trapped in a deep one-dimensional double-well optical superlattice in a weak magnetic field are obtained. It is shown that the ground-state diagrams of the reduced double-well model are remarkably different for the antiferromagnetic and ferromagnetic condensates. The transition between the singlet state and nematic state is observed for the antiferromagnetic interaction atoms, which can be realized by modulating the tunneling parameter or the quadratic Zeeman energy. An experiment to distinguish the different spin states is suggested. (general)
Real-time imaging of spin-to-orbital angular momentum hybrid remote state preparation
Erhard, Manuel; Qassim, Hammam; Mand, Harjaspreet; Karimi, Ebrahim; Boyd, Robert W.
2015-08-01
There exists two prominent methods to transfer information between two spatially separated parties, namely Alice (A) and Bob (B): quantum teleportation and remote state preparation. However, the difference between these methods is, in the teleportation scheme, the state to be transferred is completely unknown, whereas in state preparation it should be known to the sender. In addition, photonic state teleportation is probabilistic due to the impossibility of performing a two-particle complete Bell-state analysis with linear optics, while remote state preparation can be performed deterministically. Here we report the first realization of photonic hybrid remote state preparation from spin to orbital angular momentum degrees of freedom. In our scheme, the polarization state of photon A is transferred to orbital angular momentum of photon B. The prepared states are visualized in real time by means of an intensified CCD camera. The quality of the prepared states is verified by performing quantum state tomography, which confirms an average fidelity higher than 99.4%. We believe that this experiment paves the way towards a novel means of quantum communication in which encryption and decryption are carried out in naturally different Hilbert spaces, and therefore may provide a means for enhancing security.
Pairing States of Spin-3/2 Fermions: Symmetry-Enforced Topological Gap Functions
Venderbos, Jörn W. F.; Savary, Lucile; Ruhman, Jonathan; Lee, Patrick A.; Fu, Liang
2018-01-01
We study the topological properties of superconductors with paired j =3/2 quasiparticles. Higher spin Fermi surfaces can arise, for instance, in strongly spin-orbit coupled band-inverted semimetals. Examples include the Bi-based half-Heusler materials, which have recently been established as low-temperature and low-carrier density superconductors. Motivated by this experimental observation, we obtain a comprehensive symmetry-based classification of topological pairing states in systems with higher angular momentum Cooper pairing. Our study consists of two main parts. First, we develop the phenomenological theory of multicomponent (i.e., higher angular momentum) pairing by classifying the stationary points of the free energy within a Ginzburg-Landau framework. Based on the symmetry classification of stationary pairing states, we then derive the symmetry-imposed constraints on their gap structures. We find that, depending on the symmetry quantum numbers of the Cooper pairs, different types of topological pairing states can occur: fully gapped topological superconductors in class DIII, Dirac superconductors, and superconductors hosting Majorana fermions. Notably, we find a series of nematic fully gapped topological superconductors, as well as double- and triple-Dirac superconductors, with quadratic and cubic dispersion, respectively. Our approach, applied here to the case of j =3/2 Cooper pairing, is rooted in the symmetry properties of pairing states, and can therefore also be applied to other systems with higher angular momentum and high-spin pairing. We conclude by relating our results to experimentally accessible signatures in thermodynamic and dynamic probes.
Lingos, P. C.; Wang, J.; Perakis, I. E.
2015-05-01
Femtosecond (fs) coherent control of collective order parameters is important for nonequilibrium phase dynamics in correlated materials. Here, we propose such control of ferromagnetic order based on using nonadiabatic optical manipulation of electron-hole (e -h ) photoexcitations to create fs carrier-spin pulses with controllable direction and time profile. These spin pulses are generated due to the time-reversal symmetry breaking arising from nonperturbative spin-orbit and magnetic exchange couplings of coherent photocarriers. By tuning the nonthermal populations of exchange-split, spin-orbit-coupled semiconductor band states, we can excite fs spin-orbit torques that control complex magnetization pathways between multiple magnetic memory states. We calculate the laser-induced fs magnetic anisotropy in the time domain by using density matrix equations of motion rather than the quasiequilibrium free energy. By comparing to pump-probe experiments, we identify a "sudden" out-of-plane magnetization canting displaying fs magnetic hysteresis, which agrees with switchings measured by the static Hall magnetoresistivity. This fs transverse spin-canting switches direction with magnetic state and laser frequency, which distinguishes it from the longitudinal nonlinear optical and demagnetization effects. We propose that sequences of clockwise or counterclockwise fs spin-orbit torques, photoexcited by shaping two-color laser-pulse sequences analogous to multidimensional nuclear magnetic resonance (NMR) spectroscopy, can be used to timely suppress or enhance magnetic ringing and switching rotation in magnetic memories.
Isolation of EPR spectra and estimation of spin-states in two-component mixtures of paramagnets.
Chabbra, Sonia; Smith, David M; Bode, Bela E
2018-04-26
The presence of multiple paramagnetic species can lead to overlapping electron paramagnetic resonance (EPR) signals. This complication can be a critical obstacle for the use of EPR to unravel mechanisms and aid the understanding of earth abundant metal catalysis. Furthermore, redox or spin-crossover processes can result in the simultaneous presence of metal centres in different oxidation or spin states. In this contribution, pulse EPR experiments on model systems containing discrete mixtures of Cr(i) and Cr(iii) or Cu(ii) and Mn(ii) complexes demonstrate the feasibility of the separation of the EPR spectra of these species by inversion recovery filters and the identification of the relevant spin states by transient nutation experiments. We demonstrate the isolation of component spectra and identification of spin states in a mixture of catalyst precursors. The usefulness of the approach is emphasised by monitoring the fate of the chromium species upon activation of an industrially used precatalyst system.
Xing, X J; Zhang, D; Li, S W
2012-12-14
We have investigated the tunneling of dipole-exchange spin waves across an air gap in submicrometer-sized permalloy magnetic strips by means of micromagnetic simulations. The magnetizations beside the gap could form three distinct end-domain states with various strengths of dipolar coupling. Spin-wave tunneling through the gap at individual end-domain states is studied. It is found that the tunneling behavior is strongly dependent on these domain states. Nonmonotonic decay of transmission of spin waves with the increase of the gap width is observed. The underlying mechanism for these behaviors is proposed. The tunneling characteristics of the dipole-exchange spin waves differ essentially from those of the magnetostatic ones reported previously.
In-medium scaling law and electron scattering from high-spin states in 208Pb
International Nuclear Information System (INIS)
Arias de Saavedra, F.; Lallena, A.M.
1994-01-01
The effects of the environment modifications in the structure of the low-lying high-spin states of 208 Pb are studied by analyzing how the in-medium scaling law works on the excitation energies, wave functions, and electron scattering form factors corresponding to these states. It is shown that the consideration of f π * in addition to the effective ρ-meson mass does not affect too much most of the states analyzed. However, some of them appear to be extremely sensitive to its inclusion in the residual nucleon-nucleon interaction. As a result, a value of m ρ * /m ρ ∼f π * /f π ∼0.91 gives a good description of the (e,e') form factors of these particular states without any quenching factor. This value is in agreement with the one found for 48 Ca in a similar analysis performed in a previous work
A spin filter polarimeter and an α-particle D-state study
International Nuclear Information System (INIS)
Lemieux, S.K.
1993-01-01
A Spin Filter Polarimeter (SFP) which reveals populations of individual hyperfine states of nuclear spin-polarized H ± (or D ± ) beams has been tested. the SFP is based on unique properties of a three-level interaction in the 2S 1/2 and 2P 1/2 states of the hydrogen (or deuterium) atoms, created when the polarized ion beams pick up electrons in cesium vapor. The SFP has potential for an absolute accuracy of better than 1.5%, thus it could be used for calibrating polarimeters absolutely for low energy experiments for which no nuclear polarization standard exists. Test results show that the SFP provides a quick and elegant measure of the relative hyperfine state populations in the beam. This α-particle study is a small part of a larger project studying the deuteron-deuteron configuration of the α-particle wave function. The differential cross section and tensor analyzing powers (TAP) were measured for the 50 Ti(bar d,α) 48 Sc reaction to the J π = 7 + state in 48 Sc at E x = 1.097 MeV and compared with exact finite-range distorted-wave Born approximation (DWBA) calculations. The DWBA calculations use realistic α-particle wave functions generated from variational Monte-Carlo calculations
Communication: State mixing by spin-orbit coupling in the anionic chloroiodine dissociations
Energy Technology Data Exchange (ETDEWEB)
Xia, L.; Wang, X.-D.; Xuan, C.-J.; Zeng, X.-J.; Li, H.-K.; Tian, S. X., E-mail: sxtian@ustc.edu.cn, E-mail: kaichung@cityu.edu.hk [Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026 (China); Pan, Y.; Lau, K.-C., E-mail: sxtian@ustc.edu.cn, E-mail: kaichung@cityu.edu.hk [Department of Biology and Chemistry, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon, Hong Kong (China)
2014-01-28
Three spin-orbit states, 1{sup 2}Π{sub 1/2}, 2{sup 2}Π{sub 3/2}, and 2{sup 2}Π{sub 1/2}, of chloroiodine anion (ICl{sup −}) formed by low-energy electron attachment in the Franck-Condon region are associated with the dissociative limits of I{sup −} ({sup 1}S{sub 0}) and Cl ({sup 2}P{sub 3/2}) or Cl{sup *} ({sup 2}P{sub 1/2}) fragments. Within the adiabatic scheme, the presumptive Π-symmetry of the fragment angular distributions is dramatically changed to be the Π-Σ mixing symmetry, due to the significant spin-orbit interaction effect on the electronic state couplings of ICl{sup −}. The present experimental approach also enables us to separate the contributions of different electronic states from the mixed states, providing a crucial method for quantitatively evaluating the configuration-interaction wavefunctions.
Magnetic moments of high spin rotational states in 158Dy and 164Dy+
International Nuclear Information System (INIS)
Seiler-Clark, G.
1983-09-01
For the study of their magnetic moments yrast states in 158 Dy and 164 Dy were excited via the multiple-Coulomb excitation by a 4.7 MeV/u 208 Pb beam. Hereby especially the question was of interest, how the one-particle effects in the nuclear structure in the region of the backbending anomaly in 158 Dy take effects on the g-factors of the high spin states in this region. The particle-γ angular correlations perturbed in the transient magnetic field during the passing of the excited Dy ions through a thin magnetized iron foil were measured. By the selective position-sensitive detection of Dy recoil ions and Pb projectiles under forward angles it was possible to determine additionally to the g-factors in the backbending region also g-factors in the spin region I 158 Dy and 164 Dy by detection of the particle-γ correlations precessing in the static hyperfine field after implantation in iron. The static hyperfine field was at the 4 + state in 164 Dy determined to B (Dy,Fe) = 245+-25 T. The g-factors were determined by comparison of the experimental results with calculations of the perturbed angular correlations by time-differential regarding of the population and de-excitation of the yrast states as well as by precession and hyperfine-relaxation effects during the flight of the Dy ions in the vacuum. (orig./HSI) [de
Chawla, Mohit; Poater, Albert; Besalu-Sala, Pau; Kalra, Kanav; Oliva, Romina; Cavallo, Luigi
2018-01-01
of the classical Watson-Crick base pairs, thus potentially mimicking the natural bases in a RNA duplex in terms of H-bonding. In contrast, our calculations indicate that H-bonded base pairs involving the Hoogsteen edge of purines are destabilized as compared
Zhao, Jincan; Fang, Hong; Han, Jianlin; Pan, Yi
2014-05-02
Cu-catalyzed dehydrogenation-olefination and esterification of C(sp(3))-H bonds of cycloalkanes with TBHP as an oxidant has been developed. The reaction involves four C-H bond activations and gives cycloallyl ester products directly from cycloalkanes and aromatic aldehydes.
Edge states and conformal boundary conditions in super spin chains and super sigma models
International Nuclear Information System (INIS)
Bondesan, Roberto; Jacobsen, Jesper L.; Saleur, Hubert
2011-01-01
The sigma models on projective superspaces CP N+M-1|N with topological angle θ=πmod2π flow to non-unitary, logarithmic conformal field theories in the low-energy limit. In this paper, we determine the exact spectrum of these theories for all open boundary conditions preserving the full global symmetry of the model, generalizing recent work on the particular case M=0 [C. Candu et al., JHEP 1002 (2010) 015]. In the sigma model setting, these boundary conditions are associated with complex line bundles, and are labelled by an integer, related with the exact value of θ. Our approach relies on a spin chain regularization, where the boundary conditions now correspond to the introduction of additional edge states. The exact values of the exponents then follow from a lengthy algebraic analysis, a reformulation of the spin chain in terms of crossing and non-crossing loops (represented as a certain subalgebra of the Brauer algebra), and earlier results on the so-called one- and two-boundary Temperley-Lieb algebras (also known as blob algebras). A remarkable result is that the exponents, in general, turn out to be irrational. The case M=1 has direct applications to the spin quantum Hall effect, which will be discussed in a sequel.
Edge states and conformal boundary conditions in super spin chains and super sigma models
Energy Technology Data Exchange (ETDEWEB)
Bondesan, Roberto, E-mail: roberto.bondesan@cea.f [LPTENS, Ecole Normale Superieure, 24 rue Lhomond, 75231 Paris (France); Institute de Physique Theorique, CEA Saclay, F-91191 Gif-sur-Yvette (France); Jacobsen, Jesper L. [LPTENS, Ecole Normale Superieure, 24 rue Lhomond, 75231 Paris (France); Universite Pierre et Marie Curie, 4 place Jussieu, 75252 Paris (France); Saleur, Hubert [Institute de Physique Theorique, CEA Saclay, F-91191 Gif-sur-Yvette (France); Physics Department, USC, Los Angeles, CA 90089-0484 (United States)
2011-08-11
The sigma models on projective superspaces CP{sup N+M-1{vert_bar}N} with topological angle {theta}={pi}mod2{pi} flow to non-unitary, logarithmic conformal field theories in the low-energy limit. In this paper, we determine the exact spectrum of these theories for all open boundary conditions preserving the full global symmetry of the model, generalizing recent work on the particular case M=0 [C. Candu et al., JHEP 1002 (2010) 015]. In the sigma model setting, these boundary conditions are associated with complex line bundles, and are labelled by an integer, related with the exact value of {theta}. Our approach relies on a spin chain regularization, where the boundary conditions now correspond to the introduction of additional edge states. The exact values of the exponents then follow from a lengthy algebraic analysis, a reformulation of the spin chain in terms of crossing and non-crossing loops (represented as a certain subalgebra of the Brauer algebra), and earlier results on the so-called one- and two-boundary Temperley-Lieb algebras (also known as blob algebras). A remarkable result is that the exponents, in general, turn out to be irrational. The case M=1 has direct applications to the spin quantum Hall effect, which will be discussed in a sequel.
Directory of Open Access Journals (Sweden)
Niklaus Denier
Full Text Available Heroin dependence is a chronic relapsing brain disorder, characterized by the compulsion to seek and use heroin. Heroin itself has a strong potential to produce subjective experiences characterized by intense euphoria, relaxation and release from craving. The neurofunctional foundations of these perceived effects are not well known. In this study, we have used pharmacological magnetic resonance imaging (phMRI in 15 heroin-dependent patients from a stable heroin-assisted treatment program to observe the steady state effects of heroin (60 min after administration. Patients were scanned in a cross-over and placebo controlled design. They received an injection of their regular dose of heroin or saline (placebo before or after the scan. As phMRI method, we used a pulsed arterial spin labeling (ASL sequence based on a flow-sensitive alternating inversion recovery (FAIR spin labeling scheme combined with a single-shot 3D GRASE (gradient-spin echo readout on a 3 Tesla scanner. Analysis was performed with Statistical Parametric Mapping (SPM 8, using a general linear model for whole brain comparison between the heroin and placebo conditions. We found that compared to placebo, heroin was associated with reduced perfusion in the left anterior cingulate cortex (ACC, the left medial prefrontal cortex (mPFC and in the insula (both hemispheres. Analysis of extracted perfusion values indicate strong effect sizes and no gender related differences. Reduced perfusion in these brain areas may indicate self- and emotional regulation effects of heroin in maintenance treatment.
New high spin states and band termination in 83Y and 84Zr
International Nuclear Information System (INIS)
Johnson, T.D.; Aprahamian, A.; Lister, C.J.; Blumenthal, D.J.; Crowell, B.; Chowdhury, P.; Fallon, P.; Machiavelli, A.O.
1997-01-01
The gamma decay of high spin yrast states in 83 Y up to I π =59/2 + and 53/2 - have been observed using the reaction 58 Ni( 29 Si,3p) at 110 MeV and the Gammasphere Early Implementation Array. The level scheme has been substantially extended due to the observations of several new transitions in all of the bands. A sequence of transitions feeding into the positive parity yrast band above I π =47/2 + seems to be consistent with a noncollective oblate structure expected at these high spins. A similar cascade is found in the data for 84 Zr. A new forking of the favored negative parity band is found which may be due to neutron alignment polarizing the core to a different shape. This suggests that the open-quotes isomeric close-quote close-quote band in 83 Y, for which one more connecting transition was found, is of a similar nature to other high-K bands found in this region. Lifetime measurements in the unfavored negative parity band are consistent with cranking calculations which predict a nearly oblate shape with a deformation parameter β 2 ∼0.2. A qualitative analysis of line shapes at very high spins suggests the persistence of collectivity in the yrast sequence to the highest excitations seen. copyright 1997 The American Physical Society
New high spin states and band termination in {sup 83}Y and {sup 84}Zr
Energy Technology Data Exchange (ETDEWEB)
Johnson, T.D.; Aprahamian, A. [University of Notre Dame, Notre Dame, Indiana 46556 (United States); Lister, C.J.; Blumenthal, D.J.; Crowell, B. [Argonne National Laboratory, Argonne, Illinois 60439 (United States); Chowdhury, P. [University of Massachusetts, Lowell, Massachusetts 01854 (United States); Fallon, P.; Machiavelli, A.O. [Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
1997-03-01
The gamma decay of high spin yrast states in {sup 83}Y up to I{sup {pi}}=59/2{sup +} and 53/2{sup {minus}} have been observed using the reaction {sup 58}Ni({sup 29}Si,3p) at 110 MeV and the Gammasphere Early Implementation Array. The level scheme has been substantially extended due to the observations of several new transitions in all of the bands. A sequence of transitions feeding into the positive parity yrast band above I{sup {pi}}=47/2{sup +} seems to be consistent with a noncollective oblate structure expected at these high spins. A similar cascade is found in the data for {sup 84}Zr. A new forking of the favored negative parity band is found which may be due to neutron alignment polarizing the core to a different shape. This suggests that the {open_quotes}isomeric{close_quote}{close_quote} band in {sup 83}Y, for which one more connecting transition was found, is of a similar nature to other high-K bands found in this region. Lifetime measurements in the unfavored negative parity band are consistent with cranking calculations which predict a nearly oblate shape with a deformation parameter {beta}{sub 2}{approx}0.2. A qualitative analysis of line shapes at very high spins suggests the persistence of collectivity in the yrast sequence to the highest excitations seen. {copyright} {ital 1997} {ital The American Physical Society}
In-Beam Studies of High-Spin States in Mercury -183 and MERCURY-181
Shi, Detang
The high-spin states of ^{183 }Hg were studied by using the reaction ^{155}Gd(^{32}S, 4n)^{183}Hg at a beam energy of 160 MeV with the tandem-linac accelerator system and the multi-element gamma-ray detection array at Florida State University. Two new bands, consisting of stretched E2 transitions and connected by M1 inter-band transitions, were identified in ^{183}Hg. Several new levels were added to the previously known bands at higher spin. The spins and parities to the levels in ^{183}Hg were determined from the analysis of their DCO ratios and B(M1)/B(E2) ratios. While the two pairs of previously known bands in ^ {183}Hg were proposed to 7/2^ -[514] and 9/2^+ [624], the two new bands are assigned as the 1/2^-[521] ground state configuration based upon the systematics of Nilsson orbitals in this mass region. The 354-keV transition previously was considered to be an E2 transition and assigned as the only transition from a band which is built on an oblate deformed i_{13/2} isomeric state. However, our DCO ratio analysis indicates that the 354-keV gamma-ray is an M1 transition. This changes the decay pattern of the 9/2^+[624 ] prolate structure in ^ {183}Hg, so it is seen to feed only into the i_{13/2} isomer band head. Our knowledge of the mercury nuclei far from stability was then extended through an in-beam study of the reaction ^{144}Sm(^{40 }Ar, 3n)^{181}Hg by using the Fragment Mass Analyzer (FMA) and the ten-Compton-suppressed -germanium-detector system at Argonne National Laboratory. Band structures to high-spin states are established for the first time in ^{181}Hg in the present experiment. The observed level structure of ^{181}Hg is midway between those in ^{185}Hg and in ^{183}Hg. The experimental results are analyzed in the framework of the cranking shell model (CSM). Alternative theoretical explanations are also presented and discussed. Systematics of neighboring mercury isotopes and N = 103 isotones is analyzed.
Chen, Jiahui; Zhou, Hui; Duan, Changkui; Peng, Xinhua
2017-03-01
Entanglement, a unique quantum resource with no classical counterpart, remains at the heart of quantum information. The Greenberger-Horne-Zeilinger (GHZ) and W states are two inequivalent classes of multipartite entangled states which cannot be transformed into each other by means of local operations and classic communication. In this paper, we present the methods to prepare the GHZ and W states via global controls on a long-range Ising spin model. For the GHZ state, general solutions are analytically obtained for an arbitrary-size spin system, while for the W state, we find a standard way to prepare the W state that is analytically illustrated in three- and four-spin systems and numerically demonstrated for larger-size systems. The number of parameters required in the numerical search increases only linearly with the size of the system.
Directory of Open Access Journals (Sweden)
Tadafumi Uchimaru
2002-04-01
Full Text Available Abstract: The accurate O-H bond dissociation enthalpies for a series of meta and para substituted phenols (X-C6H4-OH, X=H, F, Cl, CH3, OCH3, OH, NH2, CF3, CN, and NO2 have been calculated by using the (ROB3LYP procedure with 6-311G(d,p and 6-311++G(2df,2p basis sets. The proton affinities of the corresponding phenoxide ions (XC6H4-O- have also been computed at the same level of theory. The effect of change of substituent position on the energetics of substituted phenols has been analyzed. The correlations of HammettÃ¢Â€Â™s substituent constants with the bond dissociation enthalpies of the O-H bonds of phenols and proton affinities of phenoxide ions have been explored.
Eosin Y as a Direct Hydrogen Atom Transfer Photocatalyst for the Functionalization of C-H Bonds.
Fan, Xuan-Zi; Rong, Jia-Wei; Wu, Hao-Lin; Zhou, Quan; Deng, Hong-Ping; Tan, Jin Da; Xue, Cheng-Wen; Wu, Li-Zhu; Tao, Hai-Rong; Wu, Jie
2018-05-02
Eosin Y, a well-known economical alternative to metal catalysts in visible-light-driven single-electron transfer-based organic transformations, can behave as an effective direct hydrogen atom transfer catalyst for C-H activation. Using the alkylation of C-H bonds with electron-deficient alkenes as a model study revealed an extremely broad substrate scope, enabling easy access to a variety of important synthons. This eosin Y-based photocatalytic hydrogen atom transfer strategy is promising for diverse functionalization of a wide range of native C-H bonds in a green and sustainable manner. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Huang, Xiaolei; Wang, Yan; Lan, Jingbo; You, Jingsong
2015-08-03
Disclosed herein is a Rh(III)-catalyzed chelation-assisted activation of unreactive C(sp3)-H bonds, thus enabling an intermolecular amidation to provide a practical and step-economic route to 2-(pyridin-2-yl)ethanamine derivatives. Substrates with other N-donor groups are also compatible with the amidation. This protocol proceeds at room temperature, has a relatively broad functional-group tolerance and high selectivity, and demonstrates the potential of rhodium(III) in the promotive functionalization of unreactive C(sp3)-H bonds. A rhodacycle having a SbF6(-) counterion was identified as a plausible intermediate. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Man, Wai-Lun; Lam, William W Y; Kwong, Hoi-Ki; Yiu, Shek-Man; Lau, Tai-Chu
2012-09-03
Kinetic and mechanistic studies on the intermolecular activation of strong C-H bonds of alkanes by a (salen)ruthenium(VI) nitride were performed. The initial, rate-limiting step, the hydrogen atom transfer (HAT) from the alkane to Ru(VI)≡N, generates Ru(V)=NH and RC·HCH(2)R. The following steps involve N-rebound and desaturation. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Hu, Jundie; Guan, Mingyu; Han, Jian; Huang, Zhi-Bin; Shi, Da-Qing; Zhao, Yingsheng
2015-08-21
A highly regioselective palladium-catalyzed ester-directed ortho-olefination of phenyl acetic and propionic esters with olefins via C-H bond activation has been developed. A wide variety of phenyl acetic and propionic esters were tolerated in this transformation, affording the corresponding olefinated aromatic compounds. The ortho-olefination of heterocyclic acetic and propionic esters also took place smoothly giving the products in good yields, thus proving the potential utility of this protocol in synthetic chemistry.
The Excited Spin State of 1I/2017 U1 ‘Oumuamua
Belton, Michael J. S.; Hainaut, Olivier R.; Meech, Karen J.; Mueller, Beatrice E. A.; Kleyna, Jan T.; Weaver, Harold A.; Buie, Marc W.; Drahus, Michał; Guzik, Piotr; Wainscoat, Richard J.; Waniak, Wacław; Handzlik, Barbara; Kurowski, Sebastian; Xu, Siyi; Sheppard, Scott S.; Micheli, Marco; Ebeling, Harald; Keane, Jacqueline V.
2018-04-01
We show that ‘Oumuamua’s excited spin could be in a high-energy long axis mode (LAM) state, which implies that its shape could be far from the highly elongated shape found in previous studies. CLEAN and ANOVA algorithms are used to analyze ‘Oumuamua’s lightcurve using 818 observations over 29.3 days. Two fundamental periodicities are found at frequencies (2.77 ± 0.11) and (6.42 ± 0.18) cycles/day, corresponding to (8.67 ± 0.34) hr and (3.74 ± 0.11) hr, respectively. The phased data show that the lightcurve does not repeat in a simple manner, but approximately shows a double minimum at 2.77 cycles/day and a single minimum at 6.42 cycles/day. ‘Oumuamua could be spinning in either the LAM or short axis mode (SAM). For both, the long axis precesses around the total angular momentum vector with an average period of (8.67 ± 0.34) hr. For the three LAMs we have found, the possible rotation periods around the long axis are 6.58, 13.15, or 54.48 hr, with 54.48 hr being the most likely. ‘Oumuamua may also be nutating with respective periods of half of these values. We have also found two possible SAM states where ‘Oumuamua oscillates around the long axis with possible periods at 13.15 and 54.48 hr. In this case any nutation occurs with the same periods. Determination of the spin state, the amplitude of the nutation, the direction of the total angular momentum vector (TAMV), and the average total spin period may be possible with a direct model fit to the lightcurve. We find that ‘Oumuamua is “cigar-shaped,” if close to its lowest rotational energy, and an extremely oblate spheroid if close to its highest energy state.
Spin-State Transition in La1-xSrxCoO3 Single Crystals
Bhardwaj, S.; Prabhakaran, D.; Awasthi, A. M.
2011-07-01
We present a study of the thermal conductivity (κ), specific heat (Cp) and Raman spectra of La1-xSrxCoO3 (x = 0,0.1) single crystals. Both the specimens have low thermal conductivity and board Raman peaks, arising from strong scattering of phonons by lattice disorder, produced by (and doping-enhanced) spin-states admixture of the Co3+ ions. The thermal conductivity anomalously deviates from ˜1/T behaviour at high (room) temperatures, expected of an insulator. High-temperature specific heat reveals large decrease in the metal-insulator (M-I) transition temperature with Sr-doping.
Detection of spin-states in Mn-doped gallium arsenide films
International Nuclear Information System (INIS)
Hofer, Werner A; Palotas, Krisztian; Teobaldi, Gilberto; Sadowski, Janusz; Mikkelsen, Anders; Lundgren, Edvin
2007-01-01
We show that isolated magnetic dipoles centred at the position of manganese impurities in a gallium arsenide lattice lead to spin polarized states in the bandgap of the III-V semiconductor. Spectroscopy simulations with a tungsten tip agree well with experimental data; in this case, no difference can be observed for the two magnetic groundstates. But if the signal is read with a magnetic iron tip, it changes by a factor of up to 20, depending on the magnetic orientation of the Mn atom
Spin tests for intermediate states in radiative psi'(3684) decay chains
International Nuclear Information System (INIS)
Kabir, P.K.; Hey, A.J.G.
1976-01-01
Analysis of the multiple angular-correlation functions for the sequential decays psi'(1 - ) → γ + chi, chi → M anti M, where M is a spinless meson, and psi'(1 - ) → γ 1 + chi, chi → γ 2 + psi, psi (1 - ) → l anti l, when the psi' is formed in e + e - collisions, shows that these can unambiguously distinguish between the spin assignments s/sub chi/ = 0, 1 or 2 for the intermediate states occurring in these decays, as well as determine the multipole amplitudes contributing to the radiative transitions. No dynamical assumptions are made beyond the conservation of angular momentum and parity; recoils are fully taken into account
Solid state nuclear magnetic resonance: investigating the spins of nuclear related materials
International Nuclear Information System (INIS)
Charpentier, Th.
2007-10-01
The author reviews his successive research works: his research thesis work on the Multiple Quantum Magic Angle Spinning (MQMAS) which is a quadric-polar nucleus multi-quanta correlation spectroscopy method, the modelling of NMR spectra of disordered materials, the application to materials of interest for the nuclear industry (notably the glasses used for nuclear waste containment). He presents the various research projects in which he is involved: storing glasses, nuclear magnetic resonance in paramagnetism, solid hydrogen storing matrices, methodological and instrument developments in high magnetic field and high resolution solid NMR, long range distance measurement by solid state Tritium NMR (observing the structure and dynamics of biological complex systems at work)
Extensive theoretical study on the excited states of the PCl+ molecule including spin-orbit coupling
Zhang, Xiaomei; Zhai, Hongsheng; Liu, Siyuan; Liu, Yufang
2017-07-01
The entire 23 Λ-S states of the PCl+ molecule have been studied by using the high-level relativistic MRCI+Q method with full-electron aug-cc-pCVQZ-DK basis set. The potential energy curves(PECs) and wavefunctions of the states have been calculated. From the PECs, the spectroscopic constants of the bound states are also determined, and the good agreements could be found with the experiments. The high density region of states exhibits many PECs' crossings, which lead to complicated interaction of the states. Here, the interactions arising from the dipolar interaction and spin-orbit coupling (SOC) effect have been discussed in detail. Under the influence of the SOC effect, the A2Π state is perturbed by the 14Σ- state. Considering the SOC effect, total 45 Ω states are generated from the original 23 Λ-S states. The transition properties are also predicted, including the transition dipole moments, Franck-Condon factors, and radiative lifetimes. The lifetimes of the transitions A2Π1/2-X2Π1/2 and A2Π3/2-X2Π3/2 are determined to be 478.9 ns and 487.0 ns(v'=0), respectively.
Institute of Scientific and Technical Information of China (English)
Sheng Tao; Hui-Ting Liu; Liu-Ming Yan; Bao-Hua Yue; Ai-Jun Li
2017-01-01
The Gibbs free energy change for the hydrogenation of graphene nanoflakes Cn (n =24,28,30 and 32) and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm (n =24,28,30 and 32;and m =1,2 and 3) are evaluated using density functional theory calculations.It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the ortharyne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dangling electrons.Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons.The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change.And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds.The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.
Experimental realization of universal geometric quantum gates with solid-state spins.
Zu, C; Wang, W-B; He, L; Zhang, W-G; Dai, C-Y; Wang, F; Duan, L-M
2014-10-02
Experimental realization of a universal set of quantum logic gates is the central requirement for the implementation of a quantum computer. In an 'all-geometric' approach to quantum computation, the quantum gates are implemented using Berry phases and their non-Abelian extensions, holonomies, from geometric transformation of quantum states in the Hilbert space. Apart from its fundamental interest and rich mathematical structure, the geometric approach has some built-in noise-resilience features. On the experimental side, geometric phases and holonomies have been observed in thermal ensembles of liquid molecules using nuclear magnetic resonance; however, such systems are known to be non-scalable for the purposes of quantum computing. There are proposals to implement geometric quantum computation in scalable experimental platforms such as trapped ions, superconducting quantum bits and quantum dots, and a recent experiment has realized geometric single-bit gates in a superconducting system. Here we report the experimental realization of a universal set of geometric quantum gates using the solid-state spins of diamond nitrogen-vacancy centres. These diamond defects provide a scalable experimental platform with the potential for room-temperature quantum computing, which has attracted strong interest in recent years. Our experiment shows that all-geometric and potentially robust quantum computation can be realized with solid-state spin quantum bits, making use of recent advances in the coherent control of this system.
Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems
Directory of Open Access Journals (Sweden)
Jiasen Jin
2016-07-01
Full Text Available We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of dynamical origin, and is established only at very long times, whereas in thermodynamic equilibrium it arises from the properties of the (free energy. To this end, by combining the cluster methods extensively used in equilibrium phase transitions to quantum trajectories and tensor-network techniques, we extend them to nonequilibrium phase transitions in dissipative many-body systems. We analyze in detail a model of spin-1/2 on a lattice interacting through an XYZ Hamiltonian, each of them coupled to an independent environment that induces incoherent spin flips. In the steady-state phase diagram derived from our cluster approach, the location of the phase boundaries and even its topology radically change, introducing reentrance of the paramagnetic phase as compared to the single-site mean field where correlations are neglected. Furthermore, a stability analysis of the cluster mean field indicates a susceptibility towards a possible incommensurate ordering, not present if short-range correlations are ignored.
Study of high-spin states in 181,182Os
International Nuclear Information System (INIS)
Kutsarova, T.; Fallon, P.; Howe, D.; Mokhtar, A.R.; Sharpey-Schafer, J.F.; Walker, P.; Chowdhury, P.; Fabricius, B.; Sletten, G.; Frauendorf, S.
1995-01-01
High-spin states in the nuclei 181,182 Os have been populated in the 150 Nd( 36 S,xn) reactions and studied with the ESSA30 array. The nucleus 181 Os has also been studied at the NBI tandem accelerator using the 167 Er( 18 O,4n) reaction. The previously known bands in both nuclei have been extended to higher spins and two new side bands have been found in 181 Os. In the latter nucleus the ground state has been established to have I π =(1)/(2) - . The extraction of the ratios of reduced transition probabilities B(M1)/B(E2) from branching and E2/M1 mixing ratios permitted configuration assignments for most of the bands in both nuclei. The analysis has been carried out within the semiclassical vector model for M1 radiation. The positive-parity yrare sequences in 182 Os and the band based on the I π = K π =(23)/(2) - state in 181 Os have been interpreted as t-bands arising from a rotation about a tilted axis. The alignment behaviour and the crossing frequencies are for most of the bands consistent with predictions of the cranked shell model. ((orig.))
Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3
Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen
2015-03-01
The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.
Stacked bilayer phosphorene: strain-induced quantum spin Hall state and optical measurement
Zhang, Tian; Lin, Jia-He; Yu, Yan-Mei; Chen, Xiang-Rong; Liu, Wu-Ming
2015-01-01
Bilayer phosphorene attracted considerable interest, giving a potential application in nanoelectronics owing to its natural bandgap and high carrier mobility. However, very little is known regarding the possible usefulness in spintronics as a quantum spin Hall (QSH) state of material characterized by a bulk energy gap and gapless spin-filtered edge states. Here, we report a strain-induced topological phase transition from normal to QSH state in bilayer phosphorene, accompanied by band-inversion that changes number from 0 to 1, which is highly dependent on interlayer stacking. When the bottom layer is shifted by 1/2 unit-cell along zigzag/armchair direction with respect to the top layer, the maximum topological bandgap 92.5 meV is sufficiently large to realize QSH effect even at room-temperature. An optical measurement of QSH effect is therefore suggested in view of the wide optical absorption spectrum extending to far infra-red, making bilayer phosphorene a promising candidate for opto-spintronic devices. PMID:26370771
An equilibrium for frustrated quantum spin systems in the stochastic state selection method
International Nuclear Information System (INIS)
Munehisa, Tomo; Munehisa, Yasuko
2007-01-01
We develop a new method to calculate eigenvalues in frustrated quantum spin models. It is based on the stochastic state selection (SSS) method, which is an unconventional Monte Carlo technique that we have investigated in recent years. We observe that a kind of equilibrium is realized under some conditions when we repeatedly operate a Hamiltonian and a random choice operator, which is defined by stochastic variables in the SSS method, to a trial state. In this equilibrium, which we call the SSS equilibrium, we can evaluate the lowest eigenvalue of the Hamiltonian using the statistical average of the normalization factor of the generated state. The SSS equilibrium itself has already been observed in unfrustrated models. Our study in this paper shows that we can also see the equilibrium in frustrated models, with some restriction on values of a parameter introduced in the SSS method. As a concrete example, we employ the spin-1/2 frustrated J 1 -J 2 Heisenberg model on the square lattice. We present numerical results on the 20-, 32-, and 36-site systems, which demonstrate that statistical averages of the normalization factors reproduce the known exact eigenvalue to good precision. Finally, we apply the method to the 40-site system. Then we obtain the value of the lowest energy eigenvalue with an error of less than 0.2%
Del Barco, Enrique
2009-03-01
We report direct evidence of quantum oscillations of the total spin length of a dimeric molecular nanomagnet through the observation of quantum interference associated with tunneling trajectories between states having different spin quantum numbers. As we outline, this is a consequence of the unique characteristics of a molecular Mn12 wheel which behaves as a (weak) ferromagnetic exchange-coupled molecular dimer: each half of the molecule acts as a single-molecule magnet (SMM), while the weak coupling between the two halves gives rise to an additional internal spin degree of freedom within the molecule, namely that its total spin may fluctuate. This extra degree of freedom accounts for several magnetization tunneling resonances that cannot be explained within the usual giant spin approximation. More importantly, the observation of quantum interference provides unambiguous evidence for the quantum mechanical superposition involving entangled states of both halves of the wheel. Magnetization results obtained in two other versions of this compound, in which the ligands have been modified, show that slight variations of the relative distance between the Mn ions determine whether the molecule behaves as a rigid magnetic unit of spin S = 7 or as two exchange-coupled halves of spin S = 7/2. We analyze the effect of the Dzyaloshinskii-Moriya antisymmetric exchange interaction in a molecule with a centre of inversion symmetry and propose a formal model to account for the observed broken degeneracy that preserves the molecular inversion symmetry.
High spin states and isomeric decays in doubly-odd 208Fr
International Nuclear Information System (INIS)
Kanjilal, D.; Bhattacharya, S.; Goswami, A.; Kshetri, R.; Raut, R.; Saha, S.; Bhowmik, R.K.; Gehlot, J.; Muralithar, S.; Singh, R.P.; Jnaneswari, G.; Mukherjee, G.; Mukherjee, B.
2010-01-01
Neutron deficient isotopes of francium (Z=87, N∼121-123) as excited nuclei were produced in the fusion-evaporation reaction: 197 Au( 16 O, xn) 213-x Fr at 100 MeV. The γ rays from the residues were observed through the high sensitivity Germanium Clover detector array INGA. The decay of the high spin states and the isomeric states of the doubly-odd 208 Fr nuclei, identified from the known sequence of ground state transitions, were observed. The half-lives of the E γ =194(2) keV isomeric transition, known from earlier observations, was measured to be T 1/2 =233(18) ns. A second isomeric transition at E γ =383(2) keV and T 1/2 =33(7) ns was also found. The measured half-lives were compared with the corresponding single particle estimates, based on the level scheme obtained from the experiment.
Zeng, Zhi
2018-05-01
An efficient scheme for the discrimination of 16 hyperentangled Bell states of a two-photon system that is entangled in both polarization and spatial-mode degrees of freedom is presented in this paper. Using the interaction between the photons and quantum-dot spins in cavities, the spatial-mode Bell states can be distinguished completely and nondestructively in the first step. Subsequently, the preserved spatial-mode entanglement is utilized as an auxiliary to analyze the polarization Bell states. Compared with a previous scheme (Ren et al 2012 Opt. Express 20 24664-77), our scheme reduces the requirement for nonlinear interaction substantially by utilizing the intrinsic degrees of freedom in hyperentanglement.
Exact steady state manifold of a boundary driven spin-1 Lai–Sutherland chain
International Nuclear Information System (INIS)
Ilievski, Enej; Prosen, Tomaž
2014-01-01
We present an explicit construction of a family of steady state density matrices for an open integrable spin-1 chain with bilinear and biquadratic interactions, also known as the Lai–Sutherland model, driven far from equilibrium by means of two oppositely polarizing Markovian dissipation channels localized at the boundary. The steady state solution exhibits n+1 fold degeneracy, for a chain of length n, due to existence of (strong) Liouvillian U(1) symmetry. The latter can be exploited to introduce a chemical potential and define a grand canonical nonequilibrium steady state ensemble. The matrix product form of the solution entails an infinitely-dimensional representation of a non-trivial Lie algebra (semidirect product of sl 2 and a non-nilpotent radical) and hints to a novel Yang–Baxter integrability structure
Exact steady state manifold of a boundary driven spin-1 Lai–Sutherland chain
Energy Technology Data Exchange (ETDEWEB)
Ilievski, Enej; Prosen, Tomaž
2014-05-15
We present an explicit construction of a family of steady state density matrices for an open integrable spin-1 chain with bilinear and biquadratic interactions, also known as the Lai–Sutherland model, driven far from equilibrium by means of two oppositely polarizing Markovian dissipation channels localized at the boundary. The steady state solution exhibits n+1 fold degeneracy, for a chain of length n, due to existence of (strong) Liouvillian U(1) symmetry. The latter can be exploited to introduce a chemical potential and define a grand canonical nonequilibrium steady state ensemble. The matrix product form of the solution entails an infinitely-dimensional representation of a non-trivial Lie algebra (semidirect product of sl{sub 2} and a non-nilpotent radical) and hints to a novel Yang–Baxter integrability structure.
Low to High Spin-State Transition Induced by Charge Ordering in Antiferromagnetic YBaCo2O5
International Nuclear Information System (INIS)
Vogt, T.; Woodward, P. M.; Karen, P.; Hunter, B. A.; Henning, P.; Moodenbaugh, A. R.
2000-01-01
The oxygen-deficient double perovskite YBaCo 2 O 5 , containing corner-linked CoO 5 square pyramids as principal building units, undergoes a paramagnetic to antiferromagnetic spin ordering at 330 K. This is accompanied by a tetragonal to orthorhombic distortion. Below 220 K orbital ordering and long-range Co 2+ /Co 3+ charge ordering occur as well as a change in the Co 2+ spin state from low to high spin. This transition is shown to be very sensitive to the oxygen content of the sample. To our knowledge this is the first observation of a spin-state transition induced by long-range orbital and charge ordering. (c) 2000 The American Physical Society
Zheng, Guo-Qing
Spontaneous symmetry breaking is an important concept for understanding physics ranging from the elementary particles to states of matter. For example, the superconducting state breaks global gauge symmetry, and unconventional superconductors can break additional symmetries. In particular, spin rotational symmetry is expected to be broken in spin-triplet superconductors. However, experimental evidence for such symmetry breaking has not been obtained so far in any candidate compounds. We report 77Se nuclear magnetic resonance measurements which showed that spin rotation symmetry is spontaneously broken in the hexagonal plane of the electron-doped topological insulator Cu0.3Bi2Se3 below the superconducting transition temperature Tc =3.4 K. Our results not only establish spin-triplet (odd parity) superconductivity in this compound, but also serve to lay a foundation for the research of topological superconductivity (Ref.). We will also report the doping mechanism and superconductivity in Sn1-xInxTe.
Spin dynamics in the pseudo-gap state of a high-temperature superconductor
Energy Technology Data Exchange (ETDEWEB)
Hinkov, V; Lin, C T; Chen, D P; Keimer, B [Max Planck Inst Solid State Res, D-70569 Stuttgart, (Germany); Bourges, P; Pailhes, S; Sidis, Y [CEA, CNRS, CE Saclay, Lab Leon Brillouin, F-91191 Gif Sur Yvette, (France); Ivanov, A [Inst Max Von Laue Paul Langevin, F-38042 Grenoble, (France); Frost, C D; Perring, T G [Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, (United Kingdom)
2007-07-01
The pseudo-gap is one of the most pervasive phenomena of high-temperature superconductors. It is attributed either to incoherent Cooper pairing setting in above the superconducting transition temperature, Tc, or to a hidden order parameter competing with superconductivity. Here, we use inelastic neutron scattering from under-doped YBa{sub 2}Cu{sub 3}O{sub 6.6} to show that the dispersion relations of spin excitations in the superconducting and pseudo-gap states are qualitatively different. Specifically, the extensively studied 'hour glass' shape of the magnetic dispersions in the superconducting state is no longer discernible in the pseudo-gap state and we observe an unusual 'vertical' dispersion with pronounced in-plane anisotropy. The differences between superconducting and pseudo-gap states are thus more profound than generally believed, suggesting a competition between these two states. Whereas the high-energy excitations are common to both states and obey the symmetry of the copper oxide square lattice, the low-energy excitations in the pseudo-gap state may be indicative of collective fluctuations towards a state with broken orientational symmetry predicted in theoretical work. (authors)
High-resolution magnetic resonance spectroscopy using a solid-state spin sensor
Glenn, David R.; Bucher, Dominik B.; Lee, Junghyun; Lukin, Mikhail D.; Park, Hongkun; Walsworth, Ronald L.
2018-03-01
Quantum systems that consist of solid-state electronic spins can be sensitive detectors of nuclear magnetic resonance (NMR) signals, particularly from very small samples. For example, nitrogen–vacancy centres in diamond have been used to record NMR signals from nanometre-scale samples, with sensitivity sufficient to detect the magnetic field produced by a single protein. However, the best reported spectral resolution for NMR of molecules using nitrogen–vacancy centres is about 100 hertz. This is insufficient to resolve the key spectral identifiers of molecular structure that are critical to NMR applications in chemistry, structural biology and materials research, such as scalar couplings (which require a resolution of less than ten hertz) and small chemical shifts (which require a resolution of around one part per million of the nuclear Larmor frequency). Conventional, inductively detected NMR can provide the necessary high spectral resolution, but its limited sensitivity typically requires millimetre-scale samples, precluding applications that involve smaller samples, such as picolitre-volume chemical analysis or correlated optical and NMR microscopy. Here we demonstrate a measurement technique that uses a solid-state spin sensor (a magnetometer) consisting of an ensemble of nitrogen–vacancy centres in combination with a narrowband synchronized readout protocol to obtain NMR spectral resolution of about one hertz. We use this technique to observe NMR scalar couplings in a micrometre-scale sample volume of approximately ten picolitres. We also use the ensemble of nitrogen–vacancy centres to apply NMR to thermally polarized nuclear spins and resolve chemical-shift spectra from small molecules. Our technique enables analytical NMR spectroscopy at the scale of single cells.
Muon spin relaxation and nonmagnetic Kondo state in PrInAg2
International Nuclear Information System (INIS)
MacLaughlin, D. E.; Heffner, R. H.; Nieuwenhuys, G. J.; Canfield, P. C.; Amato, A.; Baines, C.; Schenck, A.; Luke, G. M.; Fudamoto, Y.; Uemura, Y. J.
2000-01-01
Muon spin relaxation experiments have been carried out in the Kondo compound PrInAg 2 . The zero-field muon relaxation rate is found to be independent of temperature between 0.1 and 10 K, which rules out a magnetic origin (spin freezing or a conventional Kondo effect) for the previously observed specific-heat anomaly at ∼0.5 K. At low temperatures the muon relaxation can be quantitatively understood in terms of the muon's interaction with nuclear magnetism, including hyperfine enhancement of the 141 Pr nuclear moment at low temperatures. This argues against a Pr 3+ ground-state electronic magnetic moment, and is strong evidence for the doublet Γ 3 crystalline-electric-field-split ground state required for a nonmagnetic route to heavy-electron behavior. The data imply the existence of an exchange interaction between neighboring Pr 3+ ions of the order of 0.2 K in temperature units, which should be taken into account in a complete theory of a nonmagnetic Kondo effect in PrInAg 2 . (c) 2000 The American Physical Society
Collective pairing states and non-unitary representations of the quasi-spin group
International Nuclear Information System (INIS)
Lorazo, B.
1975-01-01
Some months ago, a parameter-dependent (psub(i))-quasi-spin group was presented by the author. The interest for considering such a group was partly suggested by the possibility of describing, with a reasonable accuracy, the ground state of even spherical nuclei with one closed shell by a n-pair wave function [Σsub(i)psub(i)Ssub(+)sup(i)] sup(n)/0> depending upon the real parameters psub(i) (the operators Ssub(+)sup(i) are the one-orbit quasi-spin operators). It was stated that the formalism would provide the exact mathematical framework to discuss the generalized seniority quantum number. The relevance of this point of view has been vigorously questioned. For the author of the present paper, the arguments given are based on misinterpretation of some unconventional and possibly ambiguous aspects of the work. Proof is given below that group theoretical considerations can effectively be used in place of standard commutator techniques. (Auth.)
New low-spin states of 122Xe observed via high-statistics β-decay of 122Cs
Jigmeddorj, B.; Garrett, P. E.; Andreoiu, C.; Ball, G. C.; Bruhn, T.; Cross, D. S.; Garnsworthy, A. B.; Hadinia, B.; Moukaddam, M.; Park, J.; Pore, J. L.; Radich, A. J.; Rajabali, M. M.; Rand, E. T.; Rizwan, U.; Svensson, C. E.; Voss, P.; Wang, Z. M.; Wood, J. L.; Yates, S. W.
2018-05-01
Excited states of 122Xe were studied via the β+/EC decay of 122Cs with the 8π γ-ray spectrometer at the TRIUMF-ISAC facility. Compton-suppressed HPGe detectors were used for measurements of γ-ray intensities, γγ coincidences, and γ-γ angular correlations. Two sets of data were collected to optimize the decays of the ground (21.2 s) and isomeric (3.7 min) states of 122Cs. The data collected have enabled the observation of about 505 new transitions and about 250 new levels, including 51 new low-spin states. Spin assignments have been made for 58 low-spin states based on the deduced β-decay feeding and γ-γ angular correlation analyses.
DEFF Research Database (Denmark)
Piligkos, Stergios; Weihe, Høgni; Bill, Eckhard
2009-01-01
examples of high nuclearity polymetallic systems where detailed information on the spin-Hamiltonian parameters of the ground and excited spin states is observed. We interpret the EPR spectra by use of restricted size effective subspaces obtained by the rigorous solution of spin-Hamiltonians of dimension up...
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
International Nuclear Information System (INIS)
Canko, Osman; Keskin, Mustafa; Deviren, Bayram
2008-01-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found
Dipolar Spin Ice States with a Fast Monopole Hopping Rate in CdEr2X4 (X =Se , S)
Gao, Shang; Zaharko, O.; Tsurkan, V.; Prodan, L.; Riordan, E.; Lago, J.; Fâk, B.; Wildes, A. R.; Koza, M. M.; Ritter, C.; Fouquet, P.; Keller, L.; Canévet, E.; Medarde, M.; Blomgren, J.; Johansson, C.; Giblin, S. R.; Vrtnik, S.; Luzar, J.; Loidl, A.; Rüegg, Ch.; Fennell, T.
2018-03-01
Excitations in a spin ice behave as magnetic monopoles, and their population and mobility control the dynamics of a spin ice at low temperature. CdEr2 Se4 is reported to have the Pauling entropy characteristic of a spin ice, but its dynamics are three orders of magnitude faster than the canonical spin ice Dy2 Ti2 O7 . In this Letter we use diffuse neutron scattering to show that both CdEr2 Se4 and CdEr2 S4 support a dipolar spin ice state—the host phase for a Coulomb gas of emergent magnetic monopoles. These Coulomb gases have similar parameters to those in Dy2 Ti2 O7 , i.e., dilute and uncorrelated, and so cannot provide three orders faster dynamics through a larger monopole population alone. We investigate the monopole dynamics using ac susceptometry and neutron spin echo spectroscopy, and verify the crystal electric field Hamiltonian of the Er3 + ions using inelastic neutron scattering. A quantitative calculation of the monopole hopping rate using our Coulomb gas and crystal electric field parameters shows that the fast dynamics in CdEr2X4 (X =Se , S) are primarily due to much faster monopole hopping. Our work suggests that CdEr2X4 offer the possibility to study alternative spin ice ground states and dynamics, with equilibration possible at much lower temperatures than the rare earth pyrochlore examples.
Sukachev, D. D.; Sipahigil, A.; Nguyen, C. T.; Bhaskar, M. K.; Evans, R. E.; Jelezko, F.; Lukin, M. D.
2017-12-01
The negatively charged silicon-vacancy (SiV- ) color center in diamond has recently emerged as a promising system for quantum photonics. Its symmetry-protected optical transitions enable the creation of indistinguishable emitter arrays and deterministic coupling to nanophotonic devices. Despite this, the longest coherence time associated with its electronic spin achieved to date (˜250 ns ) has been limited by coupling to acoustic phonons. We demonstrate coherent control and suppression of phonon-induced dephasing of the SiV- electronic spin coherence by 5 orders of magnitude by operating at temperatures below 500 mK. By aligning the magnetic field along the SiV- symmetry axis, we demonstrate spin-conserving optical transitions and single-shot readout of the SiV- spin with 89% fidelity. Coherent control of the SiV- spin with microwave fields is used to demonstrate a spin coherence time T2 of 13 ms and a spin relaxation time T1 exceeding 1 s at 100 mK. These results establish the SiV- as a promising solid-state candidate for the realization of quantum networks.
New classes of nonlinear vector coherent states of generalized spin-orbit Hamiltonians
International Nuclear Information System (INIS)
Geloun, Joseph Ben; Norbert Hounkonnou, Mahouton
2009-01-01
This paper deals with an extension of our previous work (Ben Geloun and Hounkonnou 2007 J. Phys. A: Math. Theor. 40 F817) by considering an alternative construction of canonical and deformed vector coherent states (VCSs) of the Gazeau-Klauder type associated with generalized spin-orbit Hamiltonians. We define an annihilation operator which takes into account the finite-dimensional space of states induced by the k-photon transition processes of the two-level atom interacting with the single-mode radiation field. The class of nonlinear VCSs (NVCSs) corresponding to the action of the annihilation operator is deduced and expressed in terms of generalized displacement operators. Various NVCSs including their 'dual' counterparts are also discussed. Also, by using the Hilbert space structure, a new family of NVCSs parametrized by unit vectors of the S 3 sphere has been identified without making use of the annihilation operator.
Giménez-López, Maria Del Carmen; Clemente-León, Miguel; Giménez-Saiz, Carlos
2018-05-23
This paper reports firstly the syntheses, crystal structures, and thermal and magnetic properties of spin crossover salts of formulae [Fe(bpp)2]3[Cr(CN)6]2·13H2O (1) and [Fe(bpp)2][N(CN)2]2·H2O (2) (bpp = 2,6-bis(pyrazol-3-yl)pyridine) exhibiting hydrogen-bonded networks of low-spin [Fe(bpp)2]2+ complexes and [Cr(CN)6]3- or [N(CN)2]- anions, with solvent molecules located in the voids. Desolvation of 1 is accompanied by a complete low-spin (LS) to a high-spin (HS) transformation that becomes reversible after rehydration by exposing the sample to the humidity of air. The influence of the lattice water on the magnetic properties of spin-crossover [Fe(bpp)2]X2 complex salts has been documented. In most cases, it stabilises the LS state over the HS one. In other cases, it is rather the contrary. The second part of this paper is devoted to unravelling the reasons why the lattice solvent stabilises one form over the other through magneto-structural correlations of [Fe(bpp)2]2+ salts bearing anions with different charge/size ratios (Xn-). The [Fe(bpp)2]2+ stacking explaining these two different behaviours is correlated here with the composition of the second coordination sphere of the Fe centers and the ability of these anions to form hydrogen bonds and/or π-π stacking interactions between them or the bpp ligand.
Resting state cerebral blood flow with arterial spin labeling MRI in developing human brains.
Liu, Feng; Duan, Yunsuo; Peterson, Bradley S; Asllani, Iris; Zelaya, Fernando; Lythgoe, David; Kangarlu, Alayar
2018-07-01
The development of brain circuits is coupled with changes in neurovascular coupling, which refers to the close relationship between neural activity and cerebral blood flow (CBF). Studying the characteristics of CBF during resting state in developing brain can be a complementary way to understand the functional connectivity of the developing brain. Arterial spin labeling (ASL), as a noninvasive MR technique, is particularly attractive for studying cerebral perfusion in children and even newborns. We have collected pulsed ASL data in resting state for 47 healthy subjects from young children to adolescence (aged from 6 to 20 years old). In addition to studying the developmental change of static CBF maps during resting state, we also analyzed the CBF time series to reveal the dynamic characteristics of CBF in differing age groups. We used the seed-based correlation analysis to examine the temporal relationship of CBF time series between the selected ROIs and other brain regions. We have shown the developmental patterns in both static CBF maps and dynamic characteristics of CBF. While higher CBF of default mode network (DMN) in all age groups supports that DMN is the prominent active network during the resting state, the CBF connectivity patterns of some typical resting state networks show distinct patterns of metabolic activity during the resting state in the developing brains. Copyright © 2018 European Paediatric Neurology Society. All rights reserved.
Quench action approach for releasing the Néel state into the spin-1/2 XXZ chain
Brockmann, M.; Wouters, B.; Fioretto, D.; De Nardis, J.; Vlijm, R.; Caux, J.-S.
2014-01-01
The steady state after a quantum quench from the Néel state to the anisotropic Heisenberg model for spin chains is investigated. Two methods that aim to describe the postquench non-thermal equilibrium, the generalized Gibbs ensemble and the quench action approach, are discussed and contrasted. Using
Vadola, Paul A.; Carrera, Ignacio; Sames, Dalibor
2012-01-01
We here report a study of the intramolecular amination of sp3 C-H bonds via the hydride transfer cyclization of N-tosylimines (HT-amination). In this transformation, 5-aryl-aldehydes are subjected to N-toluenesulfonamide in the presence of BF3•OEt2 to effect imine formation and HT-cyclization, leading to 2-aryl-piperidines and 3-aryl-1,2,3,4-tetrahydroisoquinolines in a one-pot procedure. We examined the reactivity of a range of aldehyde substrates as a function of their conformational flexib...
Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals
Gehlmann, Mathias; Aguilera, Irene; Bihlmayer, Gustav; Młyńczak, Ewa; Eschbach, Markus; Döring, Sven; Gospodarič, Pika; Cramm, Stefan; Kardynał, Beata; Plucinski, Lukasz; Blügel, Stefan; Schneider, Claus M.
2016-06-01
Time reversal dictates that nonmagnetic, centrosymmetric crystals cannot be spin-polarized as a whole. However, it has been recently shown that the electronic structure in these crystals can in fact show regions of high spin-polarization, as long as it is probed locally in real and in reciprocal space. In this article we present the first observation of this type of compensated polarization in MoS2 bulk crystals. Using spin- and angle-resolved photoemission spectroscopy (ARPES), we directly observed a spin-polarization of more than 65% for distinct valleys in the electronic band structure. By additionally evaluating the probing depth of our method, we find that these valence band states at the point in the Brillouin zone are close to fully polarized for the individual atomic trilayers of MoS2, which is confirmed by our density functional theory calculations. Furthermore, we show that this spin-layer locking leads to the observation of highly spin-polarized bands in ARPES since these states are almost completely confined within two dimensions. Our findings prove that these highly desired properties of MoS2 can be accessed without thinning it down to the monolayer limit.
Optimal control of fast and high-fidelity quantum state transfer in spin-1/2 chains
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xiong-Peng [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Shao, Bin, E-mail: sbin610@bit.edu.cn [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Hu, Shuai; Zou, Jian [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Wu, Lian-Ao [Department of Theoretical Physics and History of Science, The Basque Country University (EHU/UPV), PO Box 644, 48080 Bilbao (Spain); Ikerbasque, Basque Foundation for Science, 48011 Bilbao (Spain)
2016-12-15
Spin chains are promising candidates for quantum communication and computation. Using quantum optimal control (OC) theory based on the Krotov method, we present a protocol to perform quantum state transfer with fast and high fidelity by only manipulating the boundary spins in a quantum spin-1/2 chain. The achieved speed is about one order of magnitude faster than that is possible in the Lyapunov control case for comparable fidelities. Additionally, it has a fundamental limit for OC beyond which optimization is not possible. The controls are exerted only on the couplings between the boundary spins and their neighbors, so that the scheme has good scalability. We also demonstrate that the resulting OC scheme is robust against disorder in the chain.
Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations
Leighton, C.; Hsu, H.; Blaha, P.; Wentzcovitch, R. M.
2010-12-01
The spin states of cobalt ions in the bulk and epitaxial-thin-film lanthanum cobaltite (LaCoO3) have been controversial for years. The controversial point is mainly the presence of intermediate-spin (IS) Co in the temperature range of 0-85 K. In this region, bulk LaCoO3 experiences a crossover from a diamagnetic to a paramagnetic phase, and the thin-film LaCoO3 is ferromagnetic and insulator. An approach to probe the Co spin state is thus of interest. With a series of LDA+U calculations, we have demonstrated that the electric field gradient (EFG) at the Co nucleus can be used as a fingerprint to identify the spin state of the Co ion in each case. Therefore, in principle, the spin state of the Co ion can be unambiguously determined from nuclear magnetic resonance (NMR) spectra. Our calculations also suggest that the presence of IS Co in this temperature range is unlikely, based not only on its relatively higher energy, but also on its associated conducting band structure incompatible with the measured insulating conductivity. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The computations were performed mainly at the Minnesota Supercomputing Institute (MSI).
International Nuclear Information System (INIS)
Azgui, F.; Emling, H.; Grosse, E.; Michel, C.; Simon, R.S.; Spreng, W.; Wollersheim, H.J.; Khoo, T.L.; Chowdhury, P.; Frekers, D.; Janssens, R.V.F.; Pakkanen, A.; Daly, P.J.; Kortelahti, M.; Schwalm, D.; Seiler-Clark, G.
1985-01-01
Measurements of feeding times of high spin yrast states up to spin 30 (h/2π) in 154 Dy and 36 (h/2π) in 152 Dy were utilized to obtain information about possible spin dependent shape changes. The reactions 25 Mg ( 134 Xe, 5n), 124 Sn ( 34 S, 4n) and 25 Mg ( 132 Xe, 5n), 122 Sn ( 34 S, 4n) were used to populate the high spin states in 154 Dy and 152 Dy, respectively. Feeding times as well as lifetimes were determined with the recoil distance technique. In 152 Dy only long feeding times (>=10 ps) could be identified, indicating that the aligned-particle yrast states are fed through configurations of similar character, with little direct population from collective cascades in the continuum region. In 154 Dy discrete states with I<=30 (h/2π) have lifetimes which are characteristically collective, whereas the preyrast cascades exhibit both fast (< or approx.1 ps) and slow (proportional10 ps) feeding components. The latter imply a change with increasing spin from collective to aligned-particle character, probably associated with a prolate to oblate shape transition. (orig.)
International Nuclear Information System (INIS)
Aarts, H.J.M.
1981-01-01
Detailed γ-ray spectroscopy of high-spin states is hampered by transitions with low intensity on a high γ-ray background. An approach to enhance weak peaks in a spectrum in the reduction of the Compton background by means of a Compton-suppression spectrometer (CSS). Optimization of a CSS by means of Monte Carlo calculations is described. The investigation of high-spin states in the sd-shell nucleus 38 Ar with a Compton-suppression spectrometer is reported. With previously described techniques, in combination with p-γ coincidence measurements to establish an unambiguous level scheme, states up to Jsup(π) = 11 - could be identified and investigated. A gamma-gamma coincidence experiment on the nuclei 167 168 Hf is described with two Compton-suppression spectrometers. Yrast bands are followed, beyond the region of the first backbending, up to spin J = 37/2 and J = 28 for 167 Hf and 168 Hf, respectively. (Auth.)
Bovier, Anton
2007-01-01
Spin glass theory is going through a stunning period of progress while finding exciting new applications in areas beyond theoretical physics, in particular in combinatorics and computer science. This collection of state-of-the-art review papers written by leading experts in the field covers the topic from a wide variety of angles. The topics covered are mean field spin glasses, including a pedagogical account of Talagrand's proof of the Parisi solution, short range spin glasses, emphasizing the open problem of the relevance of the mean-field theory for lattice models, and the dynamics of spin glasses, in particular the problem of ageing in mean field models. The book will serve as a concise introduction to the state of the art of spin glass theory, usefull to both graduate students and young researchers, as well as to anyone curious to know what is going on in this exciting area of mathematical physics.
Non-Dirac Chern insulators with large band gaps and spin-polarized edge states.
Xue, Y; Zhang, J Y; Zhao, B; Wei, X Y; Yang, Z Q
2018-05-10
Based on first-principles calculations and k·p models, we demonstrate that PbC/MnSe heterostructures are a non-Dirac type of Chern insulator with very large band gaps (244 meV) and exotically half-metallic edge states, providing the possibilities of realizing very robust, completely spin polarized, and dissipationless spintronic devices from the heterostructures. The achieved extraordinarily large nontrivial band gap can be ascribed to the contribution of the non-Dirac type electrons (composed of px and py) and the very strong atomic spin-orbit coupling (SOC) interaction of the heavy Pb element in the system. Surprisingly, the band structures are found to be sensitive to the different exchange and correlation functionals adopted in the first-principles calculations. Chern insulators with various mechanisms are acquired from them. These discoveries show that the predicted nontrivial topology in PbC/MnSe heterostructures is robust and can be observed in experiments at high temperatures. The system has great potential to have attractive applications in future spintronics.
Chowdhury, Debanjan; Skinner, Brian; Lee, Patrick A.
2018-05-01
Electron tunneling into a system with strong interactions is known to exhibit an anomaly, in which the tunneling conductance vanishes continuously at low energy due to many-body interactions. Recent measurements have probed this anomaly in a quantum Hall bilayer of the half-filled Landau level, and shown that the anomaly apparently gets stronger as the half-filled Landau level is increasingly spin polarized. Motivated by this result, we construct a semiclassical hydrodynamic theory of the tunneling anomaly in terms of the charge-spreading action associated with tunneling between two copies of the Halperin-Lee-Read state with partial spin polarization. This theory is complementary to our recent work (D. Chowdhury, B. Skinner, and P. A. Lee, arXiv:1709.06091) where the electron spectral function was computed directly using an instanton-based approach. Our results show that the experimental observation cannot be understood within conventional theories of the tunneling anomaly, in which the spreading of the injected charge is driven by the mean-field Coulomb energy. However, we identify a qualitatively new regime, in which the mean-field Coulomb energy is effectively quenched and the tunneling anomaly is dominated by the finite compressibility of the composite Fermion liquid.
The open XXX spin chain in the SoV framework: scalar product of separate states
Kitanine, N.; Maillet, J. M.; Niccoli, G.; Terras, V.
2017-06-01
We consider the XXX open spin-1/2 chain with the most general non-diagonal boundary terms, that we solve by means of the quantum separation of variables (SoV) approach. We compute the scalar products of separate states, a class of states which notably contains all the eigenstates of the model. As usual for models solved by SoV, these scalar products can be expressed as some determinants with a non-trivial dependance in terms of the inhomogeneity parameters that have to be introduced for the method to be applicable. We show that these determinants can be transformed into alternative ones in which the homogeneous limit can easily be taken. These new representations can be considered as generalizations of the well-known determinant representation for the scalar products of the Bethe states of the periodic chain. In the particular case where a constraint is applied on the boundary parameters, such that the transfer matrix spectrum and eigenstates can be characterized in terms of polynomial solutions of a usual T-Q equation, the scalar product that we compute here corresponds to the scalar product between two off-shell Bethe-type states. If in addition one of the states is an eigenstate, the determinant representation can be simplified, hence leading in this boundary case to direct analogues of algebraic Bethe ansatz determinant representations of the scalar products for the periodic chain.
The open XXX spin chain in the SoV framework: scalar product of separate states
International Nuclear Information System (INIS)
Kitanine, N; Maillet, J M; Niccoli, G; Terras, V
2017-01-01
We consider the XXX open spin-1/2 chain with the most general non-diagonal boundary terms, that we solve by means of the quantum separation of variables (SoV) approach. We compute the scalar products of separate states, a class of states which notably contains all the eigenstates of the model. As usual for models solved by SoV, these scalar products can be expressed as some determinants with a non-trivial dependance in terms of the inhomogeneity parameters that have to be introduced for the method to be applicable. We show that these determinants can be transformed into alternative ones in which the homogeneous limit can easily be taken. These new representations can be considered as generalizations of the well-known determinant representation for the scalar products of the Bethe states of the periodic chain. In the particular case where a constraint is applied on the boundary parameters, such that the transfer matrix spectrum and eigenstates can be characterized in terms of polynomial solutions of a usual T - Q equation, the scalar product that we compute here corresponds to the scalar product between two off-shell Bethe-type states. If in addition one of the states is an eigenstate, the determinant representation can be simplified, hence leading in this boundary case to direct analogues of algebraic Bethe ansatz determinant representations of the scalar products for the periodic chain. (paper)
Fermionic Spinon Theory of Square Lattice Spin Liquids near the Néel State
Directory of Open Access Journals (Sweden)
Alex Thomson
2018-01-01
Full Text Available Quantum fluctuations of the Néel state of the square lattice antiferromagnet are usually described by a CP^{1} theory of bosonic spinons coupled to a U(1 gauge field, and with a global SU(2 spin rotation symmetry. Such a theory also has a confining phase with valence bond solid (VBS order, and upon including spin-singlet charge-2 Higgs fields, deconfined phases with Z_{2} topological order possibly intertwined with discrete broken global symmetries. We present dual theories of the same phases starting from a mean-field theory of fermionic spinons moving in π flux in each square lattice plaquette. Fluctuations about this π-flux state are described by (2+1-dimensional quantum chromodynamics (QCD_{3} with a SU(2 gauge group and N_{f}=2 flavors of massless Dirac fermions. It has recently been argued by Wang et al. [Deconfined Quantum Critical Points: Symmetries and Dualities, Phys. Rev. X 7, 031051 (2017.PRXHAE2160-330810.1103/PhysRevX.7.031051] that this QCD_{3} theory describes the Néel-VBS quantum phase transition. We introduce adjoint Higgs fields in QCD_{3} and obtain fermionic dual descriptions of the phases with Z_{2} topological order obtained earlier using the bosonic CP^{1} theory. We also present a fermionic spinon derivation of the monopole Berry phases in the U(1 gauge theory of the VBS state. The global phase diagram of these phases contains multicritical points, and our results imply new boson-fermion dualities between critical gauge theories of these points.
Entangled spins and ghost-spins
Directory of Open Access Journals (Sweden)
Dileep P. Jatkar
2017-09-01
Full Text Available We study patterns of quantum entanglement in systems of spins and ghost-spins regarding them as simple quantum mechanical toy models for theories containing negative norm states. We define a single ghost-spin as in [20] as a 2-state spin variable with an indefinite inner product in the state space. We find that whenever the spin sector is disentangled from the ghost-spin sector (both of which could be entangled within themselves, the reduced density matrix obtained by tracing over all the ghost-spins gives rise to positive entanglement entropy for positive norm states, while negative norm states have an entanglement entropy with a negative real part and a constant imaginary part. However when the spins are entangled with the ghost-spins, there are new entanglement patterns in general. For systems where the number of ghost-spins is even, it is possible to find subsectors of the Hilbert space where positive norm states always lead to positive entanglement entropy after tracing over the ghost-spins. With an odd number of ghost-spins however, we find that there always exist positive norm states with negative real part for entanglement entropy after tracing over the ghost-spins.
Cleavage of thymine N3-H bonds by low-energy electrons attached to base π* orbitals
International Nuclear Information System (INIS)
Theodore, Magali; Sobczyk, Monika; Simons, Jack
2006-01-01
In this work, we extend our earlier studies on single strand break (SSB) formation in DNA to consider the possibility of cleaving a thymine N 3 -H bond to generate a nitrogen-centered anion and a hydrogen radical which might proceed to induce further bond cleavages. In earlier studies, we considered SSBs induced by low-energy electrons that attach to DNA bases' π* orbitals or to phosphate P=O π* orbitals to cleave sugar-phosphate C-O bonds or base-sugar N 1 -C bonds. We also studied the effects of base π-stacking on the rates of such bond cleavages. To date, our results suggest that sugar-phosphate C-O bonds have the lowest barriers to cleavage, that attachment of electrons with energies below 2 eV most likely occurs at the base π* orbitals, that electrons with energy above 2 eV can also attach to phosphate P=O π* orbitals, and that base π stacking has a modest but slowing effect on the rates of SSB formation. However, we had not yet examined the possibility that base N 3 -H bonds could rupture subsequent to base π* orbital capture. In the present work, the latter possibility is considered and it is found that the barrier to cleavage of the N 3 -H bond in thymine is considerably higher than for cleaving sugar-phosphate C-O bonds, so our prediction that SSB formation is dominated by C-O bond cleavage remains intact
Chang, Chih-Kang; Teng, Kuo-Hsun; Lin, Sheng-Wei; Chang, Tao-Hsin; Liang, Po-Huang
2013-04-23
Previously we showed that yeast geranylgeranyl diphosphate synthase (GGPPS) becomes an inactive monomer when the first N-terminal helix involved in dimerization is deleted. This raises questions regarding why dimerization is required for GGPPS activity and which amino acids in the dimer interface are essential for dimerization-mediated activity. According to the GGPPS crystal structure, three amino acids (N101, N104, and Y105) located in the helix F of one subunit are near the active site of the other subunit. As presented here, when these residues were replaced individually with Ala caused insignificant activity changes, N101A/Y105A and N101A/N104A but not N104A/Y105A showed remarkably decreased k(cat) values (200-250-fold). The triple mutant N101A/N104A/Y105A displayed no detectable activity, although dimer was retained in these mutants. Because N101 and Y105 form H-bonds with H139 and R140 in the other subunit, respectively, we generated H139A/R140A double mutant and found it was inactive and became monomeric. Therefore, the multiple mutations apparently influence the integrity of the catalytic site due to the missing H-bonding network. Moreover, Met111, also on the highly conserved helix F, was necessary for dimer formation and enzyme activity. When Met111 was replaced with Glu, the negative-charged repulsion converted half of the dimer into a monomer. In conclusion, the H-bonds mainly through N101 for maintaining substrate binding stability and the hydrophobic interaction of M111 in dimer interface are essential for activity of yeast GGPPS.
Magnetic feature and near-infrared absorption of a [Pt(mnt)2]-based H-bond supramolecular crystal
International Nuclear Information System (INIS)
Li, Cui-Ping; Nie, Li; Pei, Wen-Bo; Li, Li; Tian, Zheng-Fang; Liu, Jian-Lan; Gao, Xu-Sheng; Ren, Xiao-Ming
2016-01-01
A new salt [H 2 DABCO][Pt(mnt) 2 ] 2 (1) (mnt 2- =maleonitriledithiolate and H 2 DABCO 2+ is diprotonated 1,4-diazabicyclo[2.2.2]octane) has been synthesized; its crystal structure, magnetic and near-IR absorption properties have been investigated. Two different [Pt(mnt) 2 ] - anions form the strong π-dimers, labeled as Pt(1)-dimer and Pt(2)-dimer, with quite shorter Pt…Pt and S…S distances and molecular plane-to-plane distance (<3.5 Å) within a dimer. The [Pt(mnt) 2 ] 2 2- π-dimers are connected through the cations in the strong H-bond manner to form three-dimensional H-bond supramolecular crystal. The salt shows weak paramagnetism in 1.99–300 K and this is due to the existence of strong antiferromagnetic coupling within a π-dimer. In addition, a small thermal hysteresis loop is observed at ca. 120 K, indicating that a phase transition probably occurs that is further confirmed by variable-temperature IR spectra. Another fascinating functionality of 1 is the intense near-IR absorption in the region of 750–2500 nm, and this near-IR absorption feature makes it to be a promising optical material. - Graphical abstract: A H-bond supramolecular crystal of [H 2 DABCO][Pt(mnt) 2 ] 2 shows a magnetic phase transition at ca. 120 K with sizable thermal hysteresis loop and intense near-IR absorption in the region of 750–2500 nm.
Hidden beauty baryon states in the local hidden gauge approach with heavy quark spin symmetry
Energy Technology Data Exchange (ETDEWEB)
Xiao, C.W.; Oset, E. [Centro Mixto Universidad de Valencia-CSIC, Institutos de Investigacion de Paterna, Departamento de Fisica Teorica and IFIC, Valencia (Spain)
2013-11-15
Using a coupled-channel unitary approach, combining the heavy quark spin symmetry and the dynamics of the local hidden gauge, we investigate the meson-baryon interaction with hidden beauty and obtain several new states of N around 11 GeV. We consider the basis of states {eta}{sub b} N, {Upsilon};N, B {Lambda}{sub b}, B {Sigma}{sub b}, B{sup *}{Lambda}{sub b}, B{sup *}{Sigma}{sub b}, B{sup *}{Sigma}{sub b}{sup *} and find four basic bound states which correspond to B {Sigma}{sub b}, B {Sigma}{sub b}{sup *}, B{sup *}{Sigma}{sub b} and B{sup *}{Sigma}{sub b}{sup *}, decaying mostly into {eta}{sub b} N and {Upsilon}N and with a binding energy about 50-130 MeV with respect to the thresholds of the corresponding channel. All of them have isospin I = 1/2, and we find no bound states or resonances in I = 3/2. The B {Sigma}{sub b} state appears in J = 1/2, the B {Sigma}{sub b}{sup *} in J = 3/2, the B{sup *}{Sigma}{sub b} appears nearly degenerate in J = 1/2, 3/2 and the B{sup *}{Sigma}{sub b}{sup *} appears nearly degenerate in J = 1/2, 3/2, 5/2. These states have a width from 2-110 MeV, with conservative estimates of uncertainties, except for the one in J = 5/2 which has zero width since it cannot decay into any of the states of the basis chosen. We make generous estimates of the uncertainties and find that within very large margins these states appear bound. (orig.)
He, Zhang-Ming; Zhang, Xiao-Fei; Kato, Masaya; Han, Wei; Saito, Hiroki
2018-06-01
We consider a pseudospin-1/2 Bose-Einstein condensate with Rashba spin-orbit coupling in a two-dimensional toroidal trap. By solving the damped Gross-Pitaevskii equations for this system, we show that the system exhibits a rich variety of stationary states, such as vehicle wheel and flower-petal stripe patterns. These stationary states are stable against perturbation with thermal energy and can survive for a long time. In the presence of rotation, our results show that the rotating systems have exotic vortex configurations. These phenomenon originates from the interplay among spin-orbit coupling, trap geometry, and rotation.
High-spin states in the transitional odd-odd nuclei 150Eu and 152Tb
International Nuclear Information System (INIS)
Barneoud, D.; Foin, C.; Pinston, J.A.; Monnand, E.
1983-06-01
The ( 7 Li, 5n) and ( 11 B, 5n) reactions have been used to study the high-spin states in the two odd-odd nuclei 150 Eu and 152 Tb. Three decoupled bands have been evidenced in each nucleus belonging to the same configurations [f 7/2]sub(n) [h 11/2]sub(p), [h 9/2]sub(n) [h 11/2 ]sub(p) and [i 13/2]sub(n) [h 11/2]sub(p). The latter one is well developped and improves our knowledge of this system between the spherical and deformed region. The analysis of the collective moment of inertia and transition ratios strongly suggests an increase of the deformation when the rotational frequency increases in these two transitional nuclei 150 Eu and 152 Tb
Effective stability around the Cassini state in the spin-orbit problem
Sansottera, Marco; Lhotka, Christoph; Lemaître, Anne
2014-05-01
We investigate the long-time stability in the neighborhood of the Cassini state in the conservative spin-orbit problem. Starting with an expansion of the Hamiltonian in the canonical Andoyer-Delaunay variables, we construct a high-order Birkhoff normal form and give an estimate of the effective stability time in the Nekhoroshev sense. By extensively using algebraic manipulations on a computer, we explicitly apply our method to the rotation of Titan. We obtain physical bounds of Titan's latitudinal and longitudinal librations, finding a stability time greatly exceeding the estimated age of the Universe. In addition, we study the dependence of the effective stability time on three relevant physical parameters: the orbital inclination, , the mean precession of the ascending node of Titan orbit, , and the polar moment of inertia,.
Design of a 15N Molecular Unit to Achieve Long Retention of Hyperpolarized Spin State
Nonaka, Hiroshi; Hirano, Masashi; Imakura, Yuki; Takakusagi, Yoichi; Ichikawa, Kazuhiro; Sando, Shinsuke
2017-01-01
Nuclear hyperpolarization is a phenomenon that can be used to improve the sensitivity of magnetic resonance molecular sensors. However, such sensors typically suffer from short hyperpolarization lifetime. Herein we report that [15N, D14]trimethylphenylammonium (TMPA) has a remarkably long spin-lattice relaxation time (1128 s, 14.1 T, 30 °C, D2O) on its 15N nuclei and achieves a long retention of the hyperpolarized state. [15N, D14]TMPA-based hyperpolarized sensor for carboxylesterase allowed the highly sensitive analysis of enzymatic reaction by 15N NMR for over 40 min in phophate-buffered saline (H2O, pH 7.4, 37 °C).
Xu, Yong; Uddin, Salah; Wang, Jun; Wu, Jiansheng; Liu, Jun-Feng
2017-08-08
We have studied numerically the penetration depth of quantum spin hall edge states in chiral honeycomb nanoribbons based on the Green's function method. The changing of edge orientation from armchair to zigzag direction decreases the penetration depth drastically. The penetration depth is used to estimate the gap opened for the finite-size effect. Beside this, we also proposed a nonlocal transistor based on the zigzag-like chiral ribbons in which the current is carried at one edge and the manipulation is by the edge magnetization at the other edge. The difficulty that the edge magnetization is unstable in the presence of a ballistic current can be removed by this nonlocal manipulation.
Gigantic spin splitting of exciton states in CdSe:Mn hexagonal crystal
International Nuclear Information System (INIS)
Komarov, A.V.; Ryabchenko, S.M.; Semenov, Yu.G.; Shanina, B.D.; Vitrikhovskij, N.I.; AN Ukrainskoj SSR, Kiev. Inst. Poluprovodnikov)
1980-01-01
Gigantic spin splitting of exciton states in magneto-doped semiconductors is observed for the first time in the CdSe: Mn hexagonal crystal. A theoretical interpretation of some features of the effect due to the anisotropy of the crystal is presented. The parameters of the band structure are determined by comparing with the experiments: Δ 1 =46+-3, Δ 2 =137+-1, Δ 3 =140.6+-0.3 meV. It is shown that in CdSe:Mn just as in cubic semiconductors, exchange interaction with magnetic impurities is ferromagnetic for electrons of the conductivity band and antiferromagnetic for electrons of the valence band. The exchange constants are of the same order of magnetude as those for the CdTe:Mn, ZnTe:Mn and ZnSe:Mn crystals
Probing spin helical surface states in topological HgTe nanowires
Ziegler, J.; Kozlovsky, R.; Gorini, C.; Liu, M.-H.; Weishäupl, S.; Maier, H.; Fischer, R.; Kozlov, D. A.; Kvon, Z. D.; Mikhailov, N.; Dvoretsky, S. A.; Richter, K.; Weiss, D.
2018-01-01
Nanowires with helical surface states represent key prerequisites for observing and exploiting phase-coherent topological conductance phenomena, such as spin-momentum locked quantum transport or topological superconductivity. We demonstrate in a joint experimental and theoretical study that gated nanowires fabricated from high-mobility strained HgTe, known as a bulk topological insulator, indeed preserve the topological nature of the surface states, that moreover extend phase-coherently across the entire wire geometry. The phase-coherence lengths are enhanced up to 5 μ m when tuning the wires into the bulk gap, so as to single out topological transport. The nanowires exhibit distinct conductance oscillations, both as a function of the flux due to an axial magnetic field and of a gate voltage. The observed h /e -periodic Aharonov-Bohm-type modulations indicate surface-mediated quasiballistic transport. Furthermore, an in-depth analysis of the scaling of the observed gate-dependent conductance oscillations reveals the topological nature of these surface states. To this end we combined numerical tight-binding calculations of the quantum magnetoconductance with simulations of the electrostatics, accounting for the gate-induced inhomogeneous charge carrier densities around the wires. We find that helical transport prevails even for strongly inhomogeneous gating and is governed by flux-sensitive high-angular momentum surface states that extend around the entire wire circumference.
International Nuclear Information System (INIS)
Alécio, Raphael C.; Lyra, Marcelo L.; Strečka, Jozef
2016-01-01
The ground-state phase diagram, magnetization process and bipartite entanglement of the frustrated spin-1/2 Ising-Heisenberg and Heisenberg triangular tube (three-leg ladder) are investigated in a non-zero external magnetic field. The exact ground-state phase diagram of the spin-1/2 Ising-Heisenberg tube with Heisenberg intra-rung and Ising inter-rung couplings consists of six distinct gapped phases, which manifest themselves in a magnetization curve as intermediate plateaus at zero, one-third and two-thirds of the saturation magnetization. Four out of six available ground states exhibit quantum entanglement between two spins from the same triangular unit evidenced by a non-zero concurrence. Density-matrix renormalization group calculations are used in order to construct the ground-state phase diagram of the analogous but purely quantum spin-1/2 Heisenberg tube with Heisenberg intra- and inter-rung couplings, which consists of four gapped and three gapless phases. The Heisenberg tube shows a continuous change of the magnetization instead of a plateau at zero magnetization, while the intermediate one-third and two-thirds plateaus may be present or not in the zero-temperature magnetization curve. - Highlights: • Ground-state properties of Ising-Heisenberg and full Heisenberg spin tubes are studied. • Phases with 1/3 and 2/3 magnetization plateaus are present in both models. • We unveil the region in the parameter space on which inter-rung quantum fluctuations are relevant. • The full Heisenberg tube exhibits quantum bipartite entanglement between intra- as well as inter-rung spins.
International Nuclear Information System (INIS)
Hejduk, Michal; Dohnal, Petr; Varju, Jozef; Rubovič, Peter; Plašil, Radek; Glosík, Juraj
2012-01-01
We have applied a continuous-wave near-infrared cavity ring-down spectroscopy method to study the parameters of a H 3 + -dominated plasma at temperatures in the range 77–200 K. We monitor populations of three rotational states of the ground vibrational state corresponding to para and ortho nuclear spin states in the discharge and the afterglow plasma in time and conclude that abundances of para and ortho states and rotational temperatures are well defined and stable. The non-trivial dependence of a relative population of para- H 3 + on a relative population of para-H 2 in a source H 2 gas is described. The results described in this paper are valuable for studies of state-selective dissociative recombination of H 3 + ions with electrons in the afterglow plasma and for the design of sources of H 3 + ions in a specific nuclear spin state. (paper)
Hejduk, Michal; Dohnal, Petr; Varju, Jozef; Rubovič, Peter; Plašil, Radek; Glosík, Juraj
2012-04-01
We have applied a continuous-wave near-infrared cavity ring-down spectroscopy method to study the parameters of a H_3^+ -dominated plasma at temperatures in the range 77-200 K. We monitor populations of three rotational states of the ground vibrational state corresponding to para and ortho nuclear spin states in the discharge and the afterglow plasma in time and conclude that abundances of para and ortho states and rotational temperatures are well defined and stable. The non-trivial dependence of a relative population of para- H_3^+ on a relative population of para-H2 in a source H2 gas is described. The results described in this paper are valuable for studies of state-selective dissociative recombination of H_3^+ ions with electrons in the afterglow plasma and for the design of sources of H_3^+ ions in a specific nuclear spin state.
Microscopic approach of the spectral property of 1+ and high-spin states in 124Te nucleus
International Nuclear Information System (INIS)
Shi Zhuyi; Ni Shaoyong; Tong Hong; Zhao Xingzhi
2004-01-01
Using a microscopic sdIBM-2+2q·p· approach, the spectra of the low-spin and partial high-spin states in 124 Te nucleus are relatively successfully calculated. In particular, the 1 1 + , 1 2 + , 3 1 + , 3 2 + and 5 1 + states are successfully reproduced, the energy relationship resulting from this approach identifies that the 6 1 + , 8 1 + and 10 1 + states belong to the aligned states of the two protons. This can explain the recent experimental results that the collective structures may coexist with the single-particle states. So this approach becomes a powerful tool for successfully describing the spectra of general nuclei without clear symmetry and of isotopes located at transitional regions. Finally, the aligned-state structure and the broken-pair energy of the two-quasi-particle are discussed
Czech Academy of Sciences Publication Activity Database
Wang, Weizhou; Hobza, Pavel
2008-01-01
Roč. 73, 6/7 (2008), s. 862-872 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : Berlin's theorem * H-bonding * Blue -shifting H-bonding Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008
Yang, Yun-Fang; Cheng, Gui-Juan; Liu, Peng; Leow, Dasheng; Sun, Tian-Yu; Chen, Ping; Zhang, Xinhao; Yu, Jin-Quan; Wu, Yun-Dong; Houk, K N
2014-01-08
Density functional theory investigations have elucidated the mechanism and origins of meta-regioselectivity of Pd(II)-catalyzed C-H olefinations of toluene derivatives that employ a nitrile-containing template. The reaction proceeds through four major steps: C-H activation, alkene insertion, β-hydride elimination, and reductive elimination. The C-H activation step, which proceeds via a concerted metalation-deprotonation (CMD) pathway, is found to be the rate- and regioselectivity-determining step. For the crucial C-H activation, four possible active catalytic species-monomeric Pd(OAc)2, dimeric Pd2(OAc)4, heterodimeric PdAg(OAc)3, and trimeric Pd3(OAc)6-have been investigated. The computations indicated that the C-H activation with the nitrile-containing template occurs via a Pd-Ag heterodimeric transition state. The nitrile directing group coordinates with Ag while the Pd is placed adjacent to the meta-C-H bond in the transition state, leading to the observed high meta-selectivity. The Pd2(OAc)4 dimeric mechanism also leads to the meta-C-H activation product but with higher activation energies than the Pd-Ag heterodimeric mechanism. The Pd monomeric and trimeric mechanisms require much higher activation free energies and are predicted to give ortho products. Structural and distortion energy analysis of the transition states revealed significant effects of distortions of the template on mechanism and regioselectivity, which provided hints for further developments of new templates.
Greiter, Martin
2011-01-01
This monograph introduces an exact model for a critical spin chain with arbitrary spin S, which includes the Haldane--Shastry model as the special case S=1/2. While spinons in the Haldane-Shastry model obey abelian half-fermi statistics, the spinons in the general model introduced here obey non-abelian statistics. This manifests itself through topological choices for the fractional momentum spacings. The general model is derived by mapping exact models of quantized Hall states onto spin chains. The book begins with pedagogical review of all the relevant models including the non-abelian statistics in the Pfaffian Hall state, and is understandable to every student with a graduate course in quantum mechanics.
International Nuclear Information System (INIS)
Darwish, E.M.; Arenhoevel, H.; Schwamb, M.
2003-01-01
The contribution of incoherent single-pion photoproduction to the spin response of the deuteron, i.e., the asymmetry of the total photoabsorption cross-section with respect to parallel and antiparallel spins of photon and deuteron, is calculated over the region of the Δ-resonance with inclusion of final-state NN and πN rescattering. Sizeable effects, mainly from NN rescattering, are found leading to an appreciable reduction of the spin asymmetry. Furthermore, the contribution to the Gerasimov-Drell-Hearn integral is explicitly evaluated by integration up to a photon energy of 550 MeV. Final-state interaction reduces the value of the integral to about half of the value obtained for the pure impulse approximation. (orig.)
Observation of high-spin mixed oxidation state of cobalt in ceramic Co3TeO6
Singh, Harishchandra; Ghosh, Haranath; Chandrasekhar Rao, T. V.; Sinha, A. K.; Rajput, Parasmani
2014-12-01
We report coexistence of high spin Co3+ and Co2+ in ceramic Co3TeO6 using X-ray Absorption Near Edge Structure (XANES), DC magnetization, and first principles ab-initio calculations. The main absorption line of cobalt Co K-edge XANES spectra, along with a linear combination fit, led us to estimate relative concentration of Co2+ and Co3+as 60:40. The pre edge feature of XANES spectrum shows crystal field splitting of ˜1.26 eV between eg and t2g states, suggesting a mixture of high spin states of both Co2+ and Co3+. Temperature dependent high field DC magnetization measurements reveal dominant antiferromagnetic order with two Neel temperatures (TN1 ˜ 29 K and TN2 ˜ 18 K), consistent with single crystal study. A larger effective magnetic moment is observed in comparison to that reported for single crystal (which contains only Co2+), supports our inference that Co3+ exists in high spin state. Furthermore, we show that both Co2+ and Co3+ being in high spin states constitute a favorable ground state through first principles ab-initio calculations, where Rietveld refined synchrotron X-ray diffraction data are used as input.
Khan, Ishaat M.; Ahmad, Afaq
2013-10-01
A proton transfer or H-bonded (CT) complex of o-phenylenediamine (OPD) as donor with L-tartaric acid (TART) as acceptor was synthesized and characterized by spectral techniques such as FTIR, 1H NMR, elemental analysis, TGA-TDA, X-ray crystallography and spectrophotometric studies. The structural investigations exhibit that the cation [OPD+] and anion [TART-] are linked together through strong N+-H⋯O- type hydrogen bonds due to transfer of proton from acceptor to donor. Formed H-bonded complex exhibits well resolved proton transfer bands in the regions where neither donor nor acceptor has any absorption. The stoichiometry of the H-bonded complex (HBC) was found to be 1:1, determined by straight line methods. Spectrophotometric studies have been performed at room temperature and Benesi-Hildebrand equation was used to determine formation constant (KCT), molar extinction coefficient (ɛCT) and also transition energy (ECT) of the H-bonded complex. Spectrophotomeric and crystallographic studies have ascertained the formation of 1:1 H-bonded complex. Thermal analysis (TGA-DTA) was also used to confirm the thermal fragmentation and the stability of the synthesized H-bonded complex.
The Complex Spin State of 103P-Hartley 2: Kinematics and Orientation in Space
Belton, Michael J. S.; Thomas, Peter; Li, Jian-Yang; Williams, Jade; Carcich, Brian; A'Hearn, Michael F.; McLaughlin, Stephanie; Farnham, Tony; McFadden, Lucy; Lisse, Carey M.;
2013-01-01
We derive the spin state of the nucleus of Comet 103P/Hartley 2, its orientation in space, and its short-term temporal evolution from a mixture of observations taken from the DIXI (Deep Impact Extended Investigation) spacecraft and radar observations. The nucleus is found to spin in an excited long-axis mode (LAM) with its rotational angular momentum per unit mass, M, and rotational energy per unit mass, E, slowly decreasing while the degree of excitation in the spin increases through perihelion passage. M is directed toward (RA, Dec; J2000) = 8+/-+/- 4 deg., 54 +/- 1 deg. (obliquity = 48 +/- 1 deg.). This direction is likely changing, but the change is probably <6 deg. on the sky over the approx. 81.6 days of the DIXI encounter. The magnitudes of M and E at closest approach (JD 2455505.0831866 2011-11-04 13:59:47.310) are 30.0 +/- 0.2 sq. m/s and (1.56 +/- 0.02) X 10(exp -3) sq. m /sq. s respectively. The period of rotation about the instantaneous spin vector, which points in the direction (RA, Dec; J2000) = 300 +/- 3.2deg., 67 +/- 1.3 deg. at the time of closest approach, was 14.1 +/- 0.3 h. The instantaneous spin vector circulates around M, inclined at an average angle of 33.2 +/- 1.3 deg. with an average period of 18.40 +/- 0.13 h at the time of closest approach. The period of roll around the principal axis of minimum inertia (''long'' axis) at that time is 26.72 +/- 0.06 h. The long axis is inclined to M by approx. 81.2 +/- 0.6 deg. on average, slowly decreasing through encounter. We infer that there is a periodic nodding motion of the long axis with half the roll period, i.e., 13.36+/- 0.03 h, with amplitude of 1 again decreasing through encounter. The periodic variability in the circulation and roll rates during a cycle was at the 2% and 10-14% level respectively. During the encounter there was a secular lengthening of the circulation period of the long axis by 1.3 +/- 0.2 min/d, in agreement with ground-based estimates, while the period of roll around the
A general approach to intermolecular carbonylation of arene C-H bonds to ketones through catalytic aroyl triflate formation
Garrison Kinney, R.; Tjutrins, Jevgenijs; Torres, Gerardo M.; Liu, Nina Jiabao; Kulkarni, Omkar; Arndtsen, Bruce A.
2018-02-01
The development of metal-catalysed methods to functionalize inert C-H bonds has become a dominant research theme in the past decade as an approach to efficient synthesis. However, the incorporation of carbon monoxide into such reactions to form valuable ketones has to date proved a challenge, despite its potential as a straightforward and green alternative to Friedel-Crafts reactions. Here we describe a new approach to palladium-catalysed C-H bond functionalization in which carbon monoxide is used to drive the generation of high-energy electrophiles. This offers a method to couple the useful features of metal-catalysed C-H functionalization (stable and available reagents) and electrophilic acylations (broad scope and selectivity), and synthesize ketones simply from aryl iodides, CO and arenes. Notably, the reaction proceeds in an intermolecular fashion, without directing groups and at very low palladium-catalyst loadings. Mechanistic studies show that the reaction proceeds through the catalytic build-up of potent aroyl triflate electrophiles.
Chawla, Mohit
2016-02-16
We report a quantum chemical characterization of the non-natural (synthetic) H-bonded base pair formed by 6-amino-5-nitro-2(1H)-pyridone (Z) and 2-amino-imidazo [1,2-a]-1,3,5-triazin-4(8H)-one (P). The Z:P base pair, orthogonal to the classical G:C base pair, has been introduced in DNA molecules for expanding the genetic code. Our results indicate that the Z:P base pair closely mimics the G:C base pair both in terms of structure and stability. To clarify the role of the NO2 group on the C5 position of the Z base, we compared the stability of the Z:P base pair with that of base pairs having different functional group on the C5 position of Z. Our results indicate that the electron donating/withdrawing properties of the group in the C5 position has a clear impact on the stability of the Z:P base pair, with the strong electron withdrawing nitro group achieving the largest stabilizing effect on the H-bonding interaction, and the strong electron donating NH2 group destabilizing the Z:P pair by almost 4 kcal/mol. Finally, our gas phase and in water calculations confirm that the Z-nitro group reinforce the stacking interaction with its adjacent purine or pyrimidine ring.
Loewen, Natalia D; Neelakantan, Taruna V; Berben, Louise A
2017-09-19
As a society, we are heavily dependent on nonrenewable petroleum-derived fuels and chemical feedstocks. Rapid depletion of these resources and the increasingly evident negative effects of excess atmospheric CO 2 drive our efforts to discover ways of converting excess CO 2 into energy dense chemical fuels through selective C-H bond formation and using renewable energy sources to supply electrons. In this way, a carbon-neutral fuel economy might be realized. To develop a molecular or heterogeneous catalyst for C-H bond formation with CO 2 requires a fundamental understanding of how to generate metal hydrides that selectively donate H - to CO 2 , rather than recombining with H + to liberate H 2 . Our work with a unique series of water-soluble and -stable, low-valent iron electrocatalysts offers mechanistic and thermochemical insights into formate production from CO 2 . Of particular interest are the nitride- and carbide-containing clusters: [Fe 4 N(CO) 12 ] - and its derivatives and [Fe 4 C(CO) 12 ] 2- . In both aqueous and mixed solvent conditions, [Fe 4 N(CO) 12 ] - forms a reduced hydride intermediate, [H-Fe 4 N(CO) 12 ] - , through stepwise electron and proton transfers. This hydride selectively reacts with CO 2 and generates formate with >95% efficiency. The mechanism for this transformation is supported by crystallographic, cyclic voltammetry, and spectroelectrochemical (SEC) evidence. Furthermore, installation of a proton shuttle onto [Fe 4 N(CO) 12 ] - facilitates proton transfer to the active site, successfully intercepting the hydride intermediate before it reacts with CO 2 ; only H 2 is observed in this case. In contrast, isoelectronic [Fe 4 C(CO) 12 ] 2- features a concerted proton-electron transfer mechanism to form [H-Fe 4 C(CO) 12 ] 2- , which is selective for H 2 production even in the presence of CO 2 , in both aqueous and mixed solvent systems. Higher nuclearity clusters were also studied, and all are proton reduction electrocatalysts, but none
High spin states and isomeric decays in doubly-odd {sup 208}Fr
Energy Technology Data Exchange (ETDEWEB)
Kanjilal, D.; Bhattacharya, S.; Goswami, A.; Kshetri, R.; Raut, R. [Nuclear and Atomic Physics Division, Saha Institute of Nuclear Physics, Kolkata 700064 (India); Saha, S., E-mail: satyajit.saha@saha.ac.i [Nuclear and Atomic Physics Division, Saha Institute of Nuclear Physics, Kolkata 700064 (India); Bhowmik, R.K.; Gehlot, J.; Muralithar, S.; Singh, R.P. [Inter University Accelerator Centre, New Delhi 110067 (India); Jnaneswari, G. [Department of Physics, Andhra University, Vishakhapatnam 530003 (India); Mukherjee, G. [Variable Energy Cyclotron Centre, Kolkata 700064 (India); Mukherjee, B. [Department of Physics, Visva Bharati, Santiniketan 731235 (India)
2010-10-15
Neutron deficient isotopes of francium (Z=87, N{approx}121-123) as excited nuclei were produced in the fusion-evaporation reaction: {sup 197}Au({sup 16}O, xn) {sup 213-x}Fr at 100 MeV. The {gamma} rays from the residues were observed through the high sensitivity Germanium Clover detector array INGA. The decay of the high spin states and the isomeric states of the doubly-odd {sup 208}Fr nuclei, identified from the known sequence of ground state transitions, were observed. The half-lives of the E{sub {gamma}=}194(2) keV isomeric transition, known from earlier observations, was measured to be T{sub 1/2}=233(18) ns. A second isomeric transition at E{sub {gamma}=}383(2) keV and T{sub 1/2}=33(7) ns was also found. The measured half-lives were compared with the corresponding single particle estimates, based on the level scheme obtained from the experiment.
High spin state driven magnetism and thermoelectricity in Mn doped topological insulator Bi2Se3
Maurya, V. K.; Dong, C. L.; Chen, C. L.; Asokan, K.; Patnaik, S.
2018-06-01
We report on the synthesis, and structural - magnetic characterizations of Mn doped Bi2Se3 towards achieving a magnetically doped topological insulator. High quality single crystals of MnxBi2-xSe3 (x = 0, 0.03, 0.05, 0.1) are grown and analysed by X-ray diffraction (XRD), Low Energy Electron Diffraction (LEED), Scanning electron microscopy (SEM), and X-ray absorption near-edge structure spectroscopy (XANES). Magnetic properties of these samples under ZFC-FC protocol and isothermal magnetization confirm ferromagnetic correlation above x = 0.03 value. XANES measurements confirm that the dopant Mn is in Mn2+ state. This is further reconfirmed to be in high spin state by fitting magnetic data with Brillouin function for J = 5/2. Both Hall and Seebeck measurements indicate a sign change of charge carriers above x = 0.03 value of Mn doping. We propose Mn doped Bi2Se3 to be a potential candidate for electromagnetic and thermoelectric device applications involving topological surface states.
Ground-state phases of the spin-1 J1-J2 Heisenberg antiferromagnet on the honeycomb lattice
Li, P. H. Y.; Bishop, R. F.
2016-06-01
We study the zero-temperature quantum phase diagram of a spin-1 Heisenberg antiferromagnet on the honeycomb lattice with both nearest-neighbor exchange coupling J1>0 and frustrating next-nearest-neighbor coupling J2≡κ J1>0 , using the coupled cluster method implemented to high orders of approximation, and based on model states with different forms of classical magnetic order. For each we calculate directly in the bulk thermodynamic limit both ground-state low-energy parameters (including the energy per spin, magnetic order parameter, spin stiffness coefficient, and zero-field uniform transverse magnetic susceptibility) and their generalized susceptibilities to various forms of valence-bond crystalline (VBC) order, as well as the energy gap to the lowest-lying spin-triplet excitation. In the range 0 κc 2=0.340 (5 ) . Two different paramagnetic phases are found to exist in the intermediate region. Over the range κc1<κ<κci=0.305 (5 ) we find a gapless phase with no discernible magnetic order, which is a strong candidate for being a quantum spin liquid, while over the range κci<κ <κc 2 we find a gapped phase, which is most likely a lattice nematic with staggered dimer VBC order that breaks the lattice rotational symmetry.
Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation.
Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T; Roy, Soumya Singha; Brown, Richard C D; Pileio, Giuseppe; Levitt, Malcolm H
2015-01-28
Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T1. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in (13)CH3 groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.
Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation
International Nuclear Information System (INIS)
Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T.; Roy, Soumya Singha; Brown, Richard C. D.; Pileio, Giuseppe; Levitt, Malcolm H.
2015-01-01
Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T 1 . Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in 13 CH 3 groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states
DEFF Research Database (Denmark)
Wubs, Martijn
2010-01-01
Qubits driven by resonant strong pulses are studied and a parameter regime is explored in which the dynamics can be solved in closed form. Instantaneous coherent destruction of tunneling can be seen for longer pulses, whereas shorter pulses allow a fast preparation of the qubit state. Results...... are compared with recent experiments of pulsed nitrogen-vacancy center spin qubits in diamond....
Whole brain, high resolution spin-echo resting state fMRI using PINS multiplexing at 7 T
Koopmans, P.J.; Boyacioglu, R.; Barth, M.; Norris, David Gordon
2012-01-01
This article demonstrates the application of spin-echo EPI for resting state fMRI at 7 T. A short repetition time of 1860 ms was made possible by the use of slice multiplexing which permitted whole brain coverage at high spatial resolution (84 slices of 1.6 mm thickness). Radiofrequency power
Quantifying fluctuations of resting state networks using arterial spin labeling perfusion MRI.
Dai, Weiying; Varma, Gopal; Scheidegger, Rachel; Alsop, David C
2016-03-01
Blood oxygen level dependent (BOLD) functional magnetic resonance imaging (fMRI) has been widely used to investigate spontaneous low-frequency signal fluctuations across brain resting state networks. However, BOLD only provides relative measures of signal fluctuations. Arterial Spin Labeling (ASL) MRI holds great potential for quantitative measurements of resting state network fluctuations. This study systematically quantified signal fluctuations of the large-scale resting state networks using ASL data from 20 healthy volunteers by separating them from global signal fluctuations and fluctuations caused by residual noise. Global ASL signal fluctuation was 7.59% ± 1.47% relative to the ASL baseline perfusion. Fluctuations of seven detected resting state networks vary from 2.96% ± 0.93% to 6.71% ± 2.35%. Fluctuations of networks and residual noise were 6.05% ± 1.18% and 6.78% ± 1.16% using 4-mm resolution ASL data applied with Gaussian smoothing kernel of 6mm. However, network fluctuations were reduced by 7.77% ± 1.56% while residual noise fluctuation was markedly reduced by 39.75% ± 2.90% when smoothing kernel of 12 mm was applied to the ASL data. Therefore, global and network fluctuations are the dominant structured noise sources in ASL data. Quantitative measurements of resting state networks may enable improved noise reduction and provide insights into the function of healthy and diseased brain. © The Author(s) 2015.
Majd, Nayereh; Ghasemi, Zahra
2016-10-01
We have investigated a TPTQ state as an input state of a non-ideal ferromagnetic detectors. Minimal spin polarization required to demonstrate spin entanglement according to entanglement witness and CHSH inequality with respect to (w.r.t.) their two free parameters have been found, and we have numerically shown that the entanglement witness is less stringent than the direct tests of Bell's inequality in the form of CHSH in the entangled limits of its free parameters. In addition, the lower limits of spin detection efficiency fulfilling secure cryptographic key against eavesdropping have been derived. Finally, we have considered TPTQ state as an output of spin decoherence channel and the region of ballistic transmission time w.r.t. spin relaxation time and spin dephasing time has been found.
DEFF Research Database (Denmark)
Kjaerulff, Louise; Benie, Andrew J.; Hoeck, Casper
2016-01-01
A novel method, Spin-State-Selective (S3) HMBC, for accurate measurement of homonuclear coupling constants is introduced. As characteristic for S3 techniques, S3 HMBC yields independent subspectra corresponding to particular passive spin states and thus allows determination of coupling constants ...... are demonstrated by an application to strychnine where thirteen JHH coupling constants not previously reported could be measured....
A bulk localized state and new holographic renormalization group flow in 3D spin-3 gravity
Nakayama, Ryuichi; Suzuki, Tomotaka
2018-04-01
We construct a localized state of a scalar field in 3D spin-3 gravity. 3D spin-3 gravity is thought to be holographically dual to W3-extended CFT on a boundary at infinity. It is known that while W3 algebra is a nonlinear algebra, in the limit of large central charge c a linear finite-dimensional subalgebra generated by Wn (n = 0,±1,±2) and Ln (n = 0,±1) is singled out. The localized state is constructed in terms of these generators. To write down an equation of motion for a scalar field which is satisfied by this localized state, it is necessary to introduce new variables for an internal space α±, β±, γ, in addition to ordinary coordinates x± and y. The higher-dimensional space, which combines the bulk space-time with the “internal space,” which is an analog of superspace in supersymmetric theory, is introduced. The “physical bulk space-time” is a 3D hypersurface with constant α±, β± and γ embedded in this space. We will work in Poincaré coordinates of AdS space and consider W-quasi-primary operators Φh(x+) with a conformal weight h in the boundary and study two and three point functions of W-quasi-primary operators transformed as eix+L‑1heβ+W‑1hΦh(0)e‑β+W‑1he‑ix+L‑1h. Here, Lnh and Wnh are sl(3,R) generators in the hyperbolic basis for Poincaré coordinates. It is shown that in the β+ →∞ limit, the conformal weight changes to a new value h‧ = h/2. This may be regarded as a Renormalization Group (RG) flow. It is argued that this RG flow will be triggered by terms ΔS ∝ β+W ‑1h + β‑W¯ ‑1h added to the action.
International Nuclear Information System (INIS)
Kuhnert, A.; Alber, D.; Grawe, H.; Kluge, H.; Maier, K.H.; Reviol, W.; Sun, X.; Beck, E.M.; Byrne, A.P.; Huebel, H.; Bacelar, J.C.; Deleplanque, M.A.; Diamond, R.M.; Stephens, F.S.
1992-01-01
High-spin states in 152 Er have been populated through the 116 Sn( 40 Ar,4n) 152 Er reaction. Prompt and delayed γ-γ-γ-t and γ-e-t coincidences have been measured. Levels and transitions are assigned up to an excitation energy of 15 MeV and spin and parities up to 28 + at 9.7 MeV. A new isomer [t 1/2 =11(1) ns] has been observed at 13.4 MeV. The results are discussed in comparison with neighboring nuclei and with shell-model calculations
High-spin states beyond the proton drip-line: Quasiparticle alignments in {sup 113}Cs
Energy Technology Data Exchange (ETDEWEB)
Wady, P.T. [School of Engineering, University of the West of Scotland, Paisley, PA1 2BE (United Kingdom); Scottish Universities Physics Alliance (United Kingdom); Smith, J.F., E-mail: John.F.Smith@uws.ac.uk [School of Engineering, University of the West of Scotland, Paisley, PA1 2BE (United Kingdom); Scottish Universities Physics Alliance (United Kingdom); Hadinia, B. [School of Engineering, University of the West of Scotland, Paisley, PA1 2BE (United Kingdom); Scottish Universities Physics Alliance (United Kingdom); Cullen, D.M.; Freeman, S.J. [School of Physics and Astronomy, University of Manchester, Manchester, M13 9PL (United Kingdom); Darby, I.G. [Department of Physics, Oliver Lodge Laboratory, University of Liverpool, Liverpool, L69 7ZE (United Kingdom); Eeckhaudt, S.; Grahn, T.; Greenlees, P.T.; Jones, P.M.; Julin, R.; Juutinen, S.; Kettunen, H.; Leino, M.; Leppänen, A.-P. [Department of Physics, University of Jyväskylä, FIN-40014, Jyväskylä (Finland); McGuirk, B.M. [Department of Physics, Oliver Lodge Laboratory, University of Liverpool, Liverpool, L69 7ZE (United Kingdom); Nieminen, P.; Nyman, M. [Department of Physics, University of Jyväskylä, FIN-40014, Jyväskylä (Finland); Page, R.D. [Department of Physics, Oliver Lodge Laboratory, University of Liverpool, Liverpool, L69 7ZE (United Kingdom); Pakarinen, J. [Department of Physics, University of Jyväskylä, FIN-40014, Jyväskylä (Finland); and others
2015-01-05
Excited states have been studied in the deformed proton emitter {sup 113}Cs. Gamma-ray transitions have been unambiguously assigned to {sup 113}Cs by correlation with its characteristic proton decay, using the method of recoil-decay tagging. Two previously identified rotational bands have been observed and extended to tentative spins of 45/2 and 51/2ħ, with excitation energies over 8 MeV above the lowest state. These are the highest angular momenta and excitation energies observed to date in any nucleus beyond the proton drip-line. Transitions in the bands have been rearranged compared to previous work. A study of aligned angular momenta, in comparison to the predictions of Woods–Saxon cranking calculations, is consistent with the most intense band being based on the πg{sub 7/2}[422]3/2{sup +} configuration, which would contradict the earlier πh{sub 11/2} assignment, and with the second band being based on the πd{sub 5/2}[420]1/2{sup +} configuration. The data suggest that the band based upon the πh{sub 11/2} configuration is not observed.
Global potential energy surface of ground state singlet spin O4
Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.
2018-02-01
A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.
Shell model study of high spin states in the N=50 nucleus 93Tc
International Nuclear Information System (INIS)
Ghugre, S.S.; Patel, S.B.; Bhowmik, R.K.
1994-01-01
High spin states in the N=50 nucleus 93 Tc were reinvestigated by using the reaction 64 Zn ( 35 Cl, 4p 2n) at a beam energy of 140 MeV. This was done particularly with a view to observe any γ rays upto 2.7 MeV which may have been missed in our earlier study where the experimental conditions were set to observe γ rays upto 2 MeV. We found four new γ rays of energy: 2484, 2164, 2130 and 69 keV. We have placed these γ rays in the level scheme and it now gets extended to 49/2 - . Though there is no substantial change in the level scheme, placing the γ rays in the level scheme has resulted into two important conclusions: (1) We have performed shell model calculations for 93 Tc nucleus within a model space which encompasses an enlarged proton configuration and allows for the excitation of the neutron across the N=50 core. The excitation of a single neutron across the N=50 core satisfactorily explains the new level scheme. (2) The energy of the 17/2 - isomeric state is now unambiguously placed at 2185 keV. (orig.)
In-beam studies of high-spin states of actinide nuclei
International Nuclear Information System (INIS)
Stoyer, M.A.; California Univ., Berkeley, CA
1990-01-01
High-spin states in the actinides have been studied using Coulomb- excitation, inelastic excitation reactions, and one-neutron transfer reactions. Experimental data are presented for states in 232 U, 233 U, 234 U, 235 U, 238 Pu and 239 Pu from a variety of reactions. Energy levels, moments-of-inertia, aligned angular momentum, Routhians, gamma-ray intensities, and cross-sections are presented for most cases. Additional spectroscopic information (magnetic moments, M 1 /E 2 mixing ratios, and g-factors) is presented for 233 U. One- and two-neutron transfer reaction mechanisms and the possibility of band crossings (backbending) are discussed. A discussion of odd-A band fitting and Cranking calculations is presented to aid in the interpretation of rotational energy levels and alignment. In addition, several theoretical calculations of rotational populations for inelastic excitation and neutron transfer are compared to the data. Intratheory comparisons between the Sudden Approximation, Semi-Classical, and Alder-Winther-DeBoer methods are made. In connection with the theory development, the possible signature for the nuclear SQUID effect is discussed. 98 refs., 61 figs., 21 tabs
Solid state proton spin-lattice relaxation in four structurally related organic molecules
International Nuclear Information System (INIS)
Beckmann, Peter A.; Burbank, Kendra S.; Lau, Matty M.W.; Ree, Jessica N.; Weber, Tracy L.
2003-01-01
We report and interpret the temperature dependence of the proton spin-lattice relaxation rate at 8.50 and 22.5 MHz in four polycrystalline solids composed of structurally related molecules: 2-ethylanthracene, 2-t-butylanthracene, 2-ethylanthraquinone, and 2-t-butylanthraquinone. We have been unable to grow single crystals and therefore do not know the crystal structures. Hence, we use the NMR relaxometry data to make predictions about the solid state structures. As expected, we are able to conclude that the ethyl groups do not reorient in the solid state but that the t-butyl groups do. The anthraquinones have a ''simpler'' structure than the anthracenes. The best dynamical models suggest that there is a unique crystallographic site for the t-butyl groups in 2-t-butylanthraquinone and two sites, each with half the molecules, for the ethyl groups in 2-ethylanthraquinone. There are also two sites in 2-ethylanthracene, but with unequal weights, suggesting four sites in the unit cell with lower symmetry than the two anthraquinones. Finally, the observed relaxation rate data in 2-t-butylanthracene is very complex and its interpretation demonstrates the uniqueness problem that arises in interpreting relaxometry data without the knowledge of the crystal structure
Low energy collisions of spin-polarized metastable argon atoms with ground state argon atoms
Taillandier-Loize, T.; Perales, F.; Baudon, J.; Hamamda, M.; Bocvarski, V.; Ducloy, M.; Correia, F.; Fabre, N.; Dutier, G.
2018-04-01
The collision between a spin-polarized metastable argon atom in Ar* (3p54s, 3P2, M = +2) state slightly decelerated by the Zeeman slower-laser technique and a co-propagating thermal ground state argon atom Ar (3p6, 1S0), both merged from the same supersonic beam, but coming through adjacent slots of a rotating disk, is investigated at the center of mass energies ranging from 1 to 10 meV. The duration of the laser pulse synchronised with the disk allows the tuning of the relative velocity and thus the collision energy. At these sub-thermal energies, the ‘resonant metastability transfer’ signal is too small to be evidenced. The explored energy range requires using indiscernibility amplitudes for identical isotopes to have a correct interpretation of the experimental results. Nevertheless, excitation transfers are expected to increase significantly at much lower energies as suggested by previous theoretical predictions of potentials 2g(3P2) and 2u(3P2). Limits at ultra-low collisional energies of the order of 1 mK (0.086 μeV) or less, where gigantic elastic cross sections are expected, will also be discussed. The experimental method is versatile and could be applied using different isotopes of Argon like 36Ar combined with 40Ar, as well as other rare gases among which Krypton should be of great interest thanks to the available numerous isotopes present in a natural gas mixture.
Developing and testing the density of states FFA method in the SU(3) spin model
Energy Technology Data Exchange (ETDEWEB)
Giuliani, Mario; Gattringer, Christof, E-mail: christof.gattringer@uni-graz.at; Törek, Pascal
2016-12-15
The Density of States Functional Fit Approach (DoS FFA) is a recently proposed modern density of states technique suitable for calculations in lattice field theories with a complex action problem. In this article we present an exploratory implementation of DoS FFA for the SU(3) spin system at finite chemical potential μ – an effective theory for the Polyakov loop. This model has a complex action problem similar to the one of QCD but also allows for a dual simulation in terms of worldlines where the complex action problem is solved. Thus we can compare the DoS FFA results to the reference data from the dual simulation and assess the performance of the new approach. We find that the method reproduces the observables from the dual simulation for a large range of μ values, including also phase transitions, illustrating that DoS FFA is an interesting approach for exploring phase diagrams of lattice field theories with a complex action problem.
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
Energy Technology Data Exchange (ETDEWEB)
Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr
2008-05-15
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Energy Technology Data Exchange (ETDEWEB)
Mossoba, M.M.; Rosenthal, I.; Riesz, P. (National Cancer Inst., Bethesda, MD (USA))
1982-06-15
The reactions of hydroxyl radicals with methylamine, dimethylamine, trimethylamine, diethylamine, sec-butylamine, ethylene-diamine, 1,3-diaminopropane, putrescine, cadaverine, 1,7-diaminoheptane, ornithine, spermidine, spermine, agmatine, and arcaine in aqueous solutions have been investigated by spin-trapping and esr. Hydroxyl radicals were generated by the uv photolysis of H/sub 2/O/sub 2/ and 2-methyl-2-nitrosopropane (MNP) was used as the spin-trap. The effects of ionizing radiation on the same polyamines in the polycrystalline state were also investigated. The free radicals produced by ..gamma..-radiolysis of these solids at room temperature in the absence of air were identified by dissolution in aqueous solutions of MNP. The predominant reaction of OH radicals with amines and polyamines below pH 7 was the abstraction of hydrogen atoms from a carbon that is not adjacent to the protonated amino group. For agmatine and arcaine which contain guanidinium groups abstraction occurred from the ..cap alpha..-CH. Dimethylamine was oxidized to the dimethylnitroxyl radical by H/sub 2/O/sub 2/ in the dark. ..gamma..-Radiolysis of polyamines in the polycrystalline state generated radicals due to H-abstraction from either the ..cap alpha..-Ch or from a carbon atom in the middle of the alkyl chain. The deamination radical was obtained from ornithine.
Caspers, W J
1989-01-01
This book is about spin systems as models for magnetic materials, especially antiferromagnetic lattices. Spin-systems are well-defined models, for which, in special cases, exact properties may be derived. These special cases are for the greater part, one- dimensional and restricted in their applicability, but they may give insight into general properties that also exist in higher dimension. This work pays special attention to qualitative differences between spin lattices of different dimensions. It also replaces the traditional picture of an (ordered) antiferromagnetic state of a Heisenberg sy
Parkin, Gerard
2009-02-17
Deuterium kinetic isotope effects (KIEs) serve as versatile tools to infer details about reaction mechanisms and the nature of transition states, while equilibrium isotope effects (EIEs) associated with the site preferences of hydrogen and deuterium enable researchers to study aspects of molecular structure. Researchers typically interpret primary deuterium isotope effects based on two simple guidelines: (i) the KIE for an elementary reaction is normal (k(H)/k(D) > 1) and (ii) the EIE is dictated by deuterium preferring to be located in the site corresponding to the highest frequency oscillator. In this Account, we evaluate the applicability of these rules to the interactions of H-H and C-H bonds with a transition metal center. Significantly, experimental and computational studies question the predictability of primary EIEs in these systems based on the notion that deuterium prefers to occupy the highest frequency oscillator. In particular, the EIEs for (i) formation of sigma-complexes by coordination of H-H and C-H bonds and (ii) oxidative addition of dihydrogen exhibit unusual temperature dependencies, such that the same system may demonstrate both normal (i.e., K(H)/K(D) > 1) and inverse (i.e., K(H)/K(D) ZPE (where SYM is the symmetry factor, MMI is the mass-moment of inertia term, EXC is the excitation term, and ZPE is the zero-point energy term), and the distinctive temperature profile results from the inverse ZPE (enthalpy) and normal [SYM x MMI x EXC] (entropy) components opposing each other and having different temperature dependencies. At low temperatures, the ZPE component dominates and the EIE is inverse, while at high temperatures, the [SYM x MMI x EXC] component dominates and the EIE is normal. The inverse nature of the ZPE term is a consequence of the rotational and translational degrees of freedom of RH (R = H, CH(3)) becoming low-energy isotopically sensitive vibrations in the product, while the normal nature of the [SYM x MMI x EXC] component
Steady state obliquity of a rigid body in the spin-orbit resonant problem: application to Mercury
Lhotka, Christoph
2017-12-01
We investigate the stable Cassini state 1 in the p : q spin-orbit resonant problem. Our study includes the effect of the gravitational potential up to degree and order 4 and p : q spin-orbit resonances with p,q≤ 8 and p≥ q. We derive new formulae that link the gravitational field coefficients with its secular orbital elements and its rotational parameters. The formulae can be used to predict the orientation of the spin axis and necessary angular momentum at exact resonance. We also develop a simple pendulum model to approximate the dynamics close to resonance and make use of it to predict the libration periods and widths of the oscillatory regime of motions in phase space. Our analytical results are based on averaging theory that we also confirm by means of numerical simulations of the exact dynamical equations. Our results are applied to a possible rotational history of Mercury.
Kim, Howon; Chang, Yun Hee; Lee, Soon-Hyeong; Kim, Yong-Hyun; Kahng, Se-Jong
2013-10-22
Controlling and sensing spin states of magnetic molecules at the single-molecule level is essential for spintronic molecular device applications. Here, we demonstrate that spin states of Co-porphyrin on Au(111) can be reversibly switched over by binding and unbinding of the NO molecule and can be sensed using scanning tunneling microscopy and spectroscopy (STM and STS). Before NO exposure, Co-porphryin showed a clear zero-bias peak, a signature of Kondo effect in STS, whereas after NO exposures, it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature, implying that the Kondo effect was switched off by binding of NO. The Kondo effect could be switched back on by unbinding of NO through single-molecule manipulation or thermal desorption. Our density functional theory calculation results explain the observations with pairing of unpaired spins in dz(2) and ppπ* orbitals of Co-porphyrin and NO, respectively. Our study opens up ways to control molecular spin state and Kondo effect by means of enormous variety of bimolecular binding and unbinding reactions on metallic surfaces.
International Nuclear Information System (INIS)
Escano, M C; Nguyen, T Q; Nakanishi, H; Kasai, H
2009-01-01
The nature of electronic and chemical properties of an unstrained Pt monolayer on a 3d transition metal substrate, M (M = Cr, Mn, Fe), is studied using spin-polarized density functional theory calculations. High spin polarization of Pt d states is noted, verifying the magnetization induced on Pt, which is observed to be responsible for redirecting the analysis of bond formation on a metal surface towards a different perspective. While the shift in the Pt d band center (the average energy of the Pt d band, commonly used to predict the reactivity of surfaces) does give the expected trend in adsorbate (oxygen) chemisorption energy across the bimetallic surfaces in this work, our results show that for spin-polarized Pt d states, the variation in strength of adsorption with respect to the Fermi level density of states is more predictive of Pt chemisorption properties. Hence, this study introduces a scheme for analyzing trends in reactivity of bimetallic surfaces where adsorption energies are used as reactivity parameters and where spin polarization effects cannot be neglected. (fast track communication)
International Nuclear Information System (INIS)
Al-Jalali, Muhammad A.; Kayali, Fawaz A.
2000-01-01
Full text.The spin glass of: (Cu-Mn, Ag-Mn, Au-Mn, Au-Fe) alloys has been extensively studied. The availability of published and assured experimental data on the susceptibility x(T) of this alloys has enabled the design and application of phenomenological approach to the spin glass state of these interesting alloys. The use of and advanced (S.P.S.S) computer software has resulted revealing some important features of the spin glass in these alloys, the most important of which is that the spin glass state do not represent as phase change
Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3
Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu
2016-11-01
Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.
Energy Technology Data Exchange (ETDEWEB)
Lavanant, M. [Institut Jean Lamour, UMR CNRS 7198 – Université de Lorraine, Nancy (France); Department of Physics, New York University, New York, NY 10003 (United States); Petit-Watelot, S. [Institut Jean Lamour, UMR CNRS 7198 – Université de Lorraine, Nancy (France); Kent, A.D. [Department of Physics, New York University, New York, NY 10003 (United States); Mangin, S., E-mail: stephane.mangin@univ-lorraine.fr [Institut Jean Lamour, UMR CNRS 7198 – Université de Lorraine, Nancy (France)
2017-04-15
The state diagram of a magnetic tunnel junction with perpendicularly magnetized electrodes in the presence of spin-transfer torques is computed in a macrospin approximation using a power dissipation model. Starting from the macrospin's energy we determine the stability of energy extremum in terms of power received and dissipated, allowing the consideration of non-conservative torques associated with spin transfer and damping. The results are shown to be in agreement with those obtained by direct integration of the Landau-Lifshitz-Gilbert-Slonczewski equation. However, the power dissipation model approach is faster and shows the reason certain magnetic states are stable, such as states that are energy maxima but are stabilized by spin transfer torque. Breaking the axial system, such as by a tilted applied field or tilted anisotropy, is shown to dramatically affect the state diagrams. Finally, the influence of a higher order uniaxial anisotropy that can stabilize a canted magnetization state is considered and the results are compared to experimental data. - Highlights: • Methods to compute state Diagram (Voltage Versus Field) for perpendicular Magnetic Tunnel Junctions. • Comparison between the conventional LLG model and a model based on Power dissipation to study magnetization reversal in magnetic tunnel junction.
Role of H-bond formation in the photoreactivity of curcumin
Nardo, Luca; Paderno, Roberta; Andreoni, Alessandra; Másson, Már; Haukvik, Tone; TØnnesen, Hanne Hjorth
2008-01-01
Curcumin is the main constituent of curry. In its ground state it shows chemo-preventive, chemo-therapeutic and anti-inflammatory effects. For its immunostimulating action it has been considered for the development of drugs suitable for treating AIDS and cystic fibrosis. Further biological action is induced in curcumin by photoactivation: in suitable environmental conditions electronically excited curcumin can act as a singlet oxygen generator. Moreover, cytotoxicity is enhanced by light expo...
Bulk electron spin polarization generated by the spin Hall current
Korenev, V. L.
2005-01-01
It is shown that the spin Hall current generates a non-equilibrium spin polarization in the interior of crystals with reduced symmetry in a way that is drastically different from the previously well-known equilibrium polarization during the spin relaxation process. The steady state spin polarization value does not depend on the strength of spin-orbit interaction offering possibility to generate relatively high spin polarization even in the case of weak spin-orbit coupling.
Bulk electron spin polarization generated by the spin Hall current
Korenev, V. L.
2006-07-01
It is shown that the spin Hall current generates a nonequilibrium spin polarization in the interior of crystals with reduced symmetry in a way that is drastically different from the previously well-known “equilibrium” polarization during the spin relaxation process. The steady state spin polarization value does not depend on the strength of spin-orbit interaction offering possibility to generate relatively high spin polarization even in the case of weak spin-orbit coupling.
Salt-Free Strategy for the Insertion of CO2 into C-H Bonds: Catalytic Hydroxymethylation of Alkynes.
Wendling, Timo; Risto, Eugen; Krause, Thilo; Gooßen, Lukas J
2018-04-20
A copper(I) catalyst enables the insertion of carbon dioxide into alkyne C-H bonds by using a suitable organic base with which hydrogenation of the resulting carboxylate salt with regeneration of the base becomes thermodynamically feasible. In the presence of catalytic copper(I) chloride/4,7-diphenyl-1,10-phenanthroline, polymer-bound triphenylphosphine, and 2,2,6,6-tetramethylpiperidine as the base, terminal alkynes undergo carboxylation at 15 bar CO 2 and room temperature. After filtration, the ammonium alkynecarboxylate can be hydrogenated to the primary alcohol and water at a rhodium/molybdenum catalyst, regenerating the amine base. This demonstrates the feasibility of a salt-free overall process, in which carbon dioxide serves as a C1 building block in a C-H functionalization. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
How the shape of an H-bonded network controls proton-coupled water activation in HONO formation.
Relph, Rachael A; Guasco, Timothy L; Elliott, Ben M; Kamrath, Michael Z; McCoy, Anne B; Steele, Ryan P; Schofield, Daniel P; Jordan, Kenneth D; Viggiano, Albert A; Ferguson, Eldon E; Johnson, Mark A
2010-01-15
Many chemical reactions in atmospheric aerosols and bulk aqueous environments are influenced by the surrounding solvation shell, but the precise molecular interactions underlying such effects have rarely been elucidated. We exploited recent advances in isomer-specific cluster vibrational spectroscopy to explore the fundamental relation between the hydrogen (H)-bonding arrangement of a set of ion-solvating water molecules and the chemical activity of this ensemble. We find that the extent to which the nitrosonium ion (NO+)and water form nitrous acid (HONO) and a hydrated proton cluster in the critical trihydrate depends sensitively on the geometrical arrangement of the water molecules in the network. Theoretical analysis of these data details the role of the water network in promoting charge delocalization.
Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective.
Nizovtsev, Anton S
2013-08-15
We report detailed study focused on the electron density redistribution during the simple oxidative addition reaction being the crucial stage of various catalytic processes. The bonding evolution theory based on the electron localization function and Thom's catastrophe theory shows that activation of methane's C-H bond by Pd atom consist of six elementary steps. The important feature revealed is the pronounced reorganization of Pd's outer core maxima corresponding to N-shell electrons of metal. Electronic rearrangements identified in this model reaction are likely to be the case in the more complex reactions of the same type involving transition metal compounds and, in principle, can be observed by modern ultrafast spectroscopy and diffraction techniques. Copyright © 2013 Wiley Periodicals, Inc.
Direct measurement of the Concurrence of spin-entangled states in a cavity–quantum dot system
International Nuclear Information System (INIS)
Dong, Ping; Liu, Jun; Zhang, Li-Hua; Cao, Zhuo-Liang
2016-01-01
A scheme for implementing the direct measurement of Concurrence is given in a cavity–quantum dot system. The scenario not only can directly measure the Concurrence of two-spin pure entangled state, but also suitable for the case of mixed state. More importantly, all of the operations are of geometric nature, which depend on the cavity-state-free evolution and can be robust against random operation errors. Our scheme provided an alternative method for directly measuring the degree of entanglement in solid-state system.
Poszwa, A.
2018-05-01
We investigate quantum decoherence of spin states caused by Rashba spin-orbit (SO) coupling for an electron confined to a planar quantum dot (QD) in the presence of a magnetic field (B). The Schrödinger equation has been solved in a frame of second-order perturbation theory. The relationship between the von Neumann (vN) entropy and the spin polarization is obtained. The relation is explicitly demonstrated for the InSb semiconductor QD.
4-spin plaquette singlet state in the Shastry-Sutherland compound SrCu2(BO3)2
Zayed, M. E.; Rüegg, Ch.; Larrea J., J.; Läuchli, A. M.; Panagopoulos, C.; Saxena, S. S.; Ellerby, M.; McMorrow, D. F.; Strässle, Th.; Klotz, S.; Hamel, G.; Sadykov, R. A.; Pomjakushin, V.; Boehm, M.; Jiménez-Ruiz, M.; Schneidewind, A.; Pomjakushina, E.; Stingaciu, M.; Conder, K.; Rønnow, H. M.
2017-10-01
The study of interacting spin systems is of fundamental importance for modern condensed-matter physics. On frustrated lattices, magnetic exchange interactions cannot be simultaneously satisfied, and often give rise to competing exotic ground states. The frustrated two-dimensional Shastry-Sutherland lattice realized by SrCu2(BO3)2 (refs ,) is an important test case for our understanding of quantum magnetism. It was constructed to have an exactly solvable 2-spin dimer singlet ground state within a certain range of exchange parameters and frustration. While the exact dimer state and the antiferromagnetic order at both ends of the phase diagram are well known, the ground state and spin correlations in the intermediate frustration range have been widely debated. We report here the first experimental identification of the conjectured plaquette singlet intermediate phase in SrCu2(BO3)2. It is observed by inelastic neutron scattering after pressure tuning to 21.5 kbar. This gapped singlet state leads to a transition to long-range antiferromagnetic order above 40 kbar, consistent with the existence of a deconfined quantum critical point.
Core breaking and octupole low-spin states in $^{207}$ Tl
We propose to study the low-spin level structure of the $^{207}$Tl nucleus populated by the $\\beta$- decay of $^{207}$Hg. While $^{207}$Tl is a single-proton hole nucleus, the majority of the observed states will have a three-particle structure thus requiring the breaking of the neutron or proton core, or a collective octupole phonon coupled to the single proton hole. Thus information will be obtained on the single particle orbitals in the vicinity of the N=126 and Z=82 magic numbers, and on the size of the shell gap. The results will be used to improve the predictive power of the shell model for more exotic nuclei as we move to lighter N=126 nuclei.The experiment will use the ISOLDE Decay station, and will take advantage of the $^{207}$Hg beam from the molten lead target. A test on the feasibility to produce an $^{208}$Hg beam from the same target, with the aim to study the $\\beta$-decay into $^{208}$Tl, could be performed at the same time.
Coulomb singularities in scattering wave functions of spin-orbit-coupled states
International Nuclear Information System (INIS)
Bogdanski, P.; Ouerdane, H.
2011-01-01
We report on our analysis of the Coulomb singularity problem in the frame of the coupled channel scattering theory including spin-orbit interaction. We assume that the coupling between the partial wave components involves orbital angular momenta such that Δl= 0, ±2. In these conditions, the two radial functions, components of a partial wave associated to two values of the angular momentum l, satisfy a system of two second-order ordinary differential equations. We examine the difficulties arising in the analysis of the behavior of the regular solutions near the origin because of this coupling. First, we demonstrate that for a singularity of the first kind in the potential, one of the solutions is not amenable to a power series expansion. The use of the Lippmann-Schwinger equations confirms this fact: a logarithmic divergence arises at the second iteration. To overcome this difficulty, we introduce two auxilliary functions which, together with the two radial functions, satisfy a system of four first-order differential equations. The reduction of the order of the differential system enables us to use a matrix-based approach, which generalizes the standard Frobenius method. We illustrate our analysis with numerical calculations of coupled scattering wave functions in a solid-state system.
International Nuclear Information System (INIS)
Andrienko, A.V.; Safonov, V.L.; Yakubovskij, A.Yu.
1987-01-01
The response of parametric electron and nuclear spin waves to weak modulation of a stationary magnetic field is investigated in the antiferromagnetics MnCO 3 and CsMnF 3 . The modulation response is calculated by taking into accout the phase mechanism of restriction of the parametric wave amplitude and positive nonlinear attenuation of the waves. Some characteristics of the stationary state of parametric electron and nuclear magnons are determined within the framework of the model by analysis of the experimental results: the nonlinear magnon interaction coefficient S k and the parameter κ which characterizes the relative contribution from positive nonlinear attenuation and the phase mechanism to the restriction of the number of parametric magnons. An anomaly in the behavior of the modulation response of the parametric nuclear magnons is observed in CsMnF 3 ; this is manifest in asubstantial decrease of the modulation response in a narrow supercriticality and modulation frequency range. A giant hexagonal anisotropy of the modulation response and nonlinear dynamic susceptibility of the nuclear magnons is observed in the same crystal. This may indicate a nonisotropic distribution of the magnons in k-space
Dipole bands in high spin states of {sub 57}{sup 135}La{sub 78}
Energy Technology Data Exchange (ETDEWEB)
Garg, Ritika; Kumar, S.; Saxena, Mansi; Goyal, Savi; Siwal, Davinder; Verma, S.; Mandal, S. [Department of Physics and Astrophysics, University of Delhi, Delhi - 110007 (India); Palit, R.; Saha, Sudipta; Sethi, J.; Sharma, Sushil K.; Trivedi, T.; Jadav, S. K.; Donthi, R.; Naidu, B. S. [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Mumbai - 400005 (India)
2014-08-14
High spin states of {sup 135}La have been investigated using the reaction {sup 128}Te({sup 11}B,4n){sup 135}La at a beam energy of 50.5 MeV. Two negative parity dipole bands (ΔI = 1) have been established. Crossover E2 transitions have been observed for the first time in one of the dipole bands. For the Tilted Axis Cranking (TAC) calculations, a three-quasiparticle (3qp) configuration π(h{sub 11/2}){sup 1}⊗ν(h{sub 11/2}){sup −2} and a five-quasiparticle (5qp) configuration π(h{sub 11/2}){sup 1}(g{sub 7/2}/d{sub 5/2}){sup 2}⊗ν(h{sub 11/2}){sup −2} have been taken for the two negative parity dipole bands. The comparison of experimental observables with TAC calculations supports the configuration assignments for both the dipole bands.
Zhang, Xiaomei; Liu, Xiaoting; Liang, Guiying; Li, Rui; Xu, Haifeng; Yan, Bing
2016-01-01
The potential energy curves (PECs) of the 22 Λ-S states of the phosphorus monoiodide (PI) molecule have been calculated at the level of MRCI+Q method with correlation-consistent quadruple-ζ quality basis set. The spectroscopic constants of the bound states are determined, which well reproduce the available measurements. The metastable a1Δ state has been reported for the first time, which lies between the X3Σ- and b1Σ+ states and have much deeper well than the ground state. The R-dependent spin-orbit (SO) matrix elements are calculated with the full-electron Breit-Pauli operator. Based on the SO matrix elements, the perturbations that the 23Π state may suffer from are analyzed in detail. The SOC effect makes the original Λ-S states split into 51 Ω states. In the zero-field splitting of the ground state X3Σ-, the spin-spin coupling contribution (2.23 cm-1) is found to be much smaller compared to the spin-orbit coupling contribution (50 cm-1). The avoided crossings between the Ω states lead to much shallower potential wells and the change of dissociation relationships of the states. The Ω-state wavefunctions are analyzed depending on their Λ-S compositions, showing the strong interactions among several quasidegenerate Λ-S states of the same total SO symmetry. The transition properties including electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2) transition moments (TMs), the Franck-Condon factors, the transition probabilities and the radiative lifetimes are computed for the transitions between Ω components of a1Δ and b1Σ+ states and ground state. The transition probabilities induced by the E1, E2, and M1 transitions are evaluated. The E2 makes little effect on transition probabilities. In contrast, the E1 transition makes the main contribution to the transition probability and the M1 transition also brings the influence that cannot be neglected. Finally, the radiative lifetimes are determined with the transition moments including E
High-spin yrast states in the 206Po, 208Po, 209At and 210At nuclei
International Nuclear Information System (INIS)
Rahkonen, Vesa.
1980-08-01
High-spin yrast states in the 206 , 208 Po and 209 , 210 At nuclei have been studied with methods of in-beam γ-ray and conversion-electron spectroscopy and with the (α,3n), (α,4n), (p,2n) and ( 3 He,3n) reactions. Several new high-spin states have been identified up to angular momenta of 18-19 h/2π in these nuclei except in 206 Po where the highest spin was (13 - ). In the course of this work two new isomers with half-lives of 15+-3 ns and 4+-2 μs have been observed at 1689 and 4028 keV in 210 At, which have been interpreted as (10 - ) and 19 + states. The previously-known half-lives of 29+-2 and 680+-75 ns have been established for the three-proton states of Jsup(π)=21/2 - and 29/2 + at 1428 and 2429 keV in 209 At, respectively. A half-life of 1.0+-0.2 μs was measured for the 9 - isomer in 206 Po. Shell-model calculations based on the use of the empirical single- and two-particle interaction energies or of the experimental excitation energies belonging to the relevant one-, two- and three-particle states, have been carried out for these 4-6 particle nuclei. Most of the medium-spin yrast states in 206 Po, 208 Po and 209 At have been successfully described assuming the core for these nuclei being 204 Pb or 206 Pb rather than 208 Pb, and including an extra core polarization interaction described by the P 2 force. (author)
Understanding trends in C–H bond activation in heterogeneous catalysis
International Nuclear Information System (INIS)
Latimer, Allegra A.; Kulkarni, Ambarish R.; Aljama, Hassan; Montoya, Joseph H.; Yoo, Jong Suk
2016-01-01
While the search for catalysts capable of directly converting methane to higher value commodity chemicals and liquid fuels has been active for over a century, a viable industrial process for selective methane activation has yet to be developed1. Electronic structure calculations are playing an increasingly relevant role in this search, but large-scale materials screening efforts are hindered by computationally expensive transition state barrier calculations. The purpose of the present letter is twofold. First, we show that, for the wide range of catalysts that proceed via a radical intermediate, a unifying framework for predicting C–H activation barriers using a single universal descriptor can be established. Second, we combine this scaling approach with a thermodynamic analysis of active site formation to provide a map of methane activation rates. Lastly, our model successfully rationalizes the available empirical data and lays the foundation for future catalyst design strategies that transcend different catalyst classes.
Understanding trends in C-H bond activation in heterogeneous catalysis.
Latimer, Allegra A; Kulkarni, Ambarish R; Aljama, Hassan; Montoya, Joseph H; Yoo, Jong Suk; Tsai, Charlie; Abild-Pedersen, Frank; Studt, Felix; Nørskov, Jens K
2017-02-01
While the search for catalysts capable of directly converting methane to higher value commodity chemicals and liquid fuels has been active for over a century, a viable industrial process for selective methane activation has yet to be developed. Electronic structure calculations are playing an increasingly relevant role in this search, but large-scale materials screening efforts are hindered by computationally expensive transition state barrier calculations. The purpose of the present letter is twofold. First, we show that, for the wide range of catalysts that proceed via a radical intermediate, a unifying framework for predicting C-H activation barriers using a single universal descriptor can be established. Second, we combine this scaling approach with a thermodynamic analysis of active site formation to provide a map of methane activation rates. Our model successfully rationalizes the available empirical data and lays the foundation for future catalyst design strategies that transcend different catalyst classes.
Electrical manipulation of spin states in a single electrostatically gated transition-metal complex
DEFF Research Database (Denmark)
Osorio, Edgar A; Moth-Poulsen, Kasper; van der Zant, Herre S J
2010-01-01
-field on the Mn-atom. Adding a single electron thus stabilizes the low-spin configuration and the corresponding sequential tunnelling current is suppressed by spin-blockade. From low-temperature inelastic cotunneling spectroscopy, we infer the magnetic excitation spectrum of the molecule and uncover also...... a strongly gate-dependent singlet-triplet splitting on the low-spin side. The measured bias-spectroscopy is shown to be consistent with an exact diagonalization of the Mn-complex, and an interpretation of the data is given in terms of a simplified effective model....
Direct observation of spin-resolved full and empty electron states in ferromagnetic surfaces
Energy Technology Data Exchange (ETDEWEB)
Berti, G., E-mail: giulia.berti@polimi.it; Calloni, A.; Brambilla, A.; Bussetti, G.; Duò, L.; Ciccacci, F. [Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, I-20133, Milano (Italy)
2014-07-15
We present a versatile apparatus for the study of ferromagnetic surfaces, which combines spin-polarized photoemission and inverse photoemission spectroscopies. Samples can be grown by molecular beam epitaxy and analyzed in situ. Spin-resolved photoemission spectroscopy analysis is done with a hemispherical electron analyzer coupled to a 25 kV-Mott detector. Inverse photoemission spectroscopy experiments are performed with GaAs crystals as spin-polarized electron sources and a UV bandpass photon detector. As an example, measurements on the oxygen passivated Fe(100)-p(1×1)O surface are presented.