Continuous families of isospectral Heisenberg spin systems and the limits of inference from measurements

We investigate classes of quantum Heisenberg spin systems which have different coupling constants but the same energy spectrum and hence the same thermodynamical properties. To this end we define various types of isospectrality and establish conditions for their occurence. The triangle and the tetrahedron whose vertices are occupied by spins 1/2 are investigated in some detail. The problem is also of practical interest since isospectrality presents an obstacle to the experimental determination of the coupling constants of small interacting spin systems such as magnetic molecules

The Debye-Waller Factor in solid 3He and 4He

The Debye-Waller factor and the mean-squared displacement from lattice sites for solid 3He and 4He were calculated with Path Integral Monte Carlo at temperatures between 5 K and 35 K, and densities between 38 nm^(-3) and 67 nm^(-3). It was found that the mean-squared displacement exhibits finite-size scaling consistent with a crossover between the quantum and classical limits of N^(-2/3) and N^(-1/3), respectively. The temperature dependence appears to be T^3, different than expected from harmonic theory. An anisotropic k^4 term was also observed in the Debye-Waller factor, indicating the presence of non-Gaussian corrections to the density distribution around lattice sites. Our results, extrapolated to the thermodynamic limit, agree well with recent values from scattering experiments.Comment: 5 figure

Neutron Scattering Study of Crystal Field Energy Levels and Field Dependence of the Magnetic Order in Superconducting HoNi2B2C

Elastic and inelastic neutron scattering measurements have been carried out to investigate the magnetic properties of superconducting (Tc~8K) HoNi2B2C. The inelastic measurements reveal that the lowest two crystal field transitions out of the ground state occurat 11.28(3) and 16.00(2) meV, while the transition of 4.70(9) meV between these two levels is observed at elevated temperatures. The temperature dependence of the intensities of these transitions is consistent with both the ground state and these higher levels being magnetic doublets. The system becomes magnetically long range ordered below 8K, and since this ordering energy kTN ~ 0.69meV << 11.28meV the magnetic properties in the ordered phase are dominated by the ground-state spin dynamics only. The low temperature structure, which coexists with superconductivity, consists of ferromagnetic sheets of Ho{3+ moments in the a-b plane, with the sheets coupled antiferromagnetically along the c-axis. The magnetic state that initially forms on cooling, however, is dominated by an incommensurate spiral antiferromagnetic state along the c-axis, with wave vector qc ~0.054 A-1, in which these ferromagnetic sheets are canted from their low temperature antiparallel configuration by ~17 deg. The intensity for this spiral state reaches a maximum near the reentrant superconducting transition at ~5K; the spiral state then collapses at lower temperature in favor of the commensurate antiferromagnetic state. We have investigated the field dependence of the magnetic order at and above this reentrant superconducting transition. Initially the field rotates the powder particles to align the a-b plane along the field direction, demonstrating that the moments strongly prefer to lie within this plane due to the crystal field anisotropy. Upon subsequently increasing the field atComment: RevTex, 7 pages, 11 figures (available upon request); Physica

Magnetic pair breaking in HoNi2B2C

Neutron-diffraction techniques have been used to study the interplay between superconductivity and magnetism in HoNi2B2C (Tc=8 K). The experimental results, obtained on single crystals, show that below approximately 4.7 K, this compound is in a simple antiferromagnetic state that coexists with superconductivity. Between approximately 4.7 and 6 K, an incommensurate modulated magnetic structure has been found. This observation strongly suggests that pair breaking associated with this incommensurate magnetic structure is responsible for the deep minimum in Hc2 and the near-reentrant behavior observed in this compound at approximately 5 K

Neutron scattering study of TbPtIn intermetallic compound

Neutron diffraction techniques have been used to study the magnetic properties of a TbPtIn single-crystal as a function of temperature and magnetic field. In the absence of an externally applied magnetic field, the compound orders, below approximately 47 K, in an antiferromagnetic structure with propagation vector k=(12,0,12); the magnetic moments were found to be parallel to the [12̄0] direction. Measurements at 4.2 K, with a magnetic field applied along the [12̄0] direction, revealed metamagnetic transitions at approximately 20 kG and 40 kG

Magic structures of helical multi-shell zirconium nanowires

The structures of free-standing zirconium nanowires with 0.6$-$2.8 nm in diameter are systematically studied by using genetic algorithm simulations with a tight-binding many body potential. Several multi-shell growth sequences with cylindrical structures are obtained. These multi-shell structures are composed of coaxial atomic shells with the three- and four-strands helical, centered pentagonal and hexagonal, and parallel double-chain-core curved surface epitaxy. Under the same growth sequence, the numbers of atomic strands in inner- and outer-shell show even-odd coupling and usually differ by five. The size and structure dependence of angular correlation functions and vibrational properties of zirconium nanowire are also discussed.Comment: 14 pages, 4 figure

Dispersive Gap Mode of Phonons in Anisotropic Superconductors

We estimate the effect of the superconducting gap anisotropy in the dispersive gap mode of phonons, which is observed by the neutron scattering on borocarbide superconductors. We numerically analyze the phonon spectrum considering the electron-phonon coupling, and examine contributions coming from the gap suppression and the sign change of the pairing function on the Fermi surface. When the sign of the pairing function is changed by the nesting translation, the gap mode does not appear. We also discuss the suppression of the phonon softening of the Kohn anomaly due to the onset of superconductivity. We demonstrate that observation of the gap dispersive mode is useful for sorting out the underlying superconducting pairing function.Comment: 7 pages, 12 figures, to be published in J. Phys. Soc. Jp

Thermal Stabilization of the HCP Phase in Titanium

We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal structures. We show that the true zero-temperature ground-state is the omega structure, although this has never been observed experimentally at normal pressure, and that it is the entropy from the thermal population of phonon states which stabilizes the hcp structure at room temperature. We present the first completely theoretical prediction of the temperature- and pressure-dependence of the hcp-omega phase transformation and show that it is in good agreement with experiment. The quasi-harmonic approximation fails to adequately treat the bcc phase because the zero-temperature phonons of this structure are not all stable

Neutron diffraction studies of the magnetoelastic compounds Tb5SixGe4−x (x=2.2 and 2.5)

We report the results of a neutron diffraction study, carried out on both single crystalline and polycrystalline samples of Tb5Si2.2Ge1.8 and polycrystalline Tb5Si2.5Ge1.5. On cooling, at approximately 120 K, the Tb5Si2.2Ge1.8 system undergoes a magnetoelastic transition from a high-temperature monoclinic-paramagnetic to a low-temperature orthorhombic-ferromagnetic structure. Between 120 K and 75 K, the magnetic structure has a net ferromagnetic component along the a axis direction. The moments are slightly canted with respect to the a axis, while the components along the b and c axes are ordered antiferromagnetically. A second magnetic transition occurs at approximately 75 K. Below this temperature, the magnetic structure consists of ferromagnetically aligned μx and μz projections of the magnetic moments and an antiferromagnetic arrangement of theμy moment components. Magnetic structures of Tb5Si2.5Ge1.5 are nearly identical to those of Tb5Si2.2Ge1.8

Lattice dynamics and correlated atomic motion from the atomic pair distribution function

The mean-square relative displacements (MSRD) of atomic pair motions in crystals are studied as a function of pair distance and temperature using the atomic pair distribution function (PDF). The effects of the lattice vibrations on the PDF peak widths are modelled using both a multi-parameter Born von-Karman (BvK) force model and a single-parameter Debye model. These results are compared to experimentally determined PDFs. We find that the near-neighbor atomic motions are strongly correlated, and that the extent of this correlation depends both on the interatomic interactions and crystal structure. These results suggest that proper account of the lattice vibrational effects on the PDF peak width is important in extracting information on static disorder in a disordered system such as an alloy. Good agreement is obtained between the BvK model calculations of PDF peak widths and the experimentally determined peak widths. The Debye model successfully explains the average, though not detailed, natures of the MSRD of atomic pair motion with just one parameter. Also the temperature dependence of the Debye model largely agrees with the BvK model predictions. Therefore, the Debye model provides a simple description of the effects of lattice vibrations on the PDF peak widths.Comment: 9 pages, 11 figure