Pressure dependence of the electric field gradient and knight shift tensors of single crystal gallium

Nuclear pure quadrupole resonance has been observed in single crystal gallium as a function of hydrostatic pressure up to 7 kbar at temperatures of 77, 198 and 273 K. The resonance frequency v_Q increases linearly with pressure and the slope ($\text{δv}{}_{\mathrm{O}}\text{δP}$)_T is 13.7, 15.5 and 16.3 Hz/bar at 77, 198 and 273 K respectively. The asymmetry parameter decreases nonlinearly with pressure. Using compressibility and thermal expansion data, the volume dependence of the major principle component of the electric field gradient was deduced. The principal components K_x, K_y and K_z of the Knight shift tensor have been measured as a function of pressure to 6 kbar at 77 K. The isotropic and anisotropic components of the Knight shift were deduced as a function of pressure, and K_iso is found to vary with volume as V^{4.95 ± 0.80}.     

Magnetic susceptibility and nuclear magnetic resonance of vanadium sulfides

Measurements of the magnetic susceptibility in the temperature range 4–1000°K are reported for the vanadium sulfides VS, V₃S₄-V₂S₃ and V₅S₈. At higher temperatures the susceptibility of all compounds approaches a constant, positive value, indicating a Pauli-paramagnetic contribution of itinerant electrons. At lower temperatures an increase of the susceptibility is observed. This effect is particularly pronounced in V₅S₈, and is taken as evidence for the presence of localized magnetic moments.Nuclear magnetic resonance spectra of V₅S₈ show two lines, one with a temperature-independent Knight shift, and one with a positive Knight shift which increases strongly at lower temperatures. The two lines are attributed to vanadium atoms with itinerant d electrons, and to vanadium atoms with localized d electrons, respectively. This interpretation is consistent with the magnetic susceptibility data. The difference in properties between two types of vanadium atoms in V₅S₈ can be understood by considering the crystal structure.     

The anomalous Knight shift in beryllium

We calculate the Knight shift (K) in beryllium and magnesium by using the pseudopotential formalism and degenerate perturbation theory. We have included the effects of electron-electron interaction and spin-orbit interaction. We show that K_s, the spin contribution to K, is not linearly related to the spin susceptibility (χ_s) when spin-orbit effects are included. This non-linearity between K_s and χ_s is the origin of the negative Knight shift in beryllium.     

NMR properties of hcp Ru metal — first detection of the99Ru and101Ru NMR in a paramagnetic solid

Results of nuclear magnetic resonance (NMR) measurements on hexagonal close-packed Rumetal are presented. The field spectra of both isotopes, having a nuclear spinI of 5/2, show a shape characteristic for quadrupolar disturbed NMR. From a simulation of these spectra, the electric field gradientV _zz has been determined to be (37±0.5)×10^–13 esu/cm³ in agreement with recent band structure calculations. The Knight shift tensor elements deduced from the spectra areK _x =K _y =0.46±0.02% andK _z =0.56±0.02%. These rather high and positive shifts are completely in line with that of the neighboring elements in the periodic system and have primarily to be ascribed to the Van Vleck contribution. This part of the Knight shift is also responsible for the rather strong anisotropy, that has been found.     

Muon Knight shift in palladium

The Knight shift at positive muons implanted in pure palladium has been measured as a function of temperature from 19.8 to 883 K. The Knight shift variation is strictly proportional to the Pd magnetic susceptibility with ΔK^μ/Δ_x=-(0.43±0.02) mole/emu=-(2.39±0.11)kG/μ_B. A temperature independent term K^μ(x=0)=+45±10 ppm is found. The results are discussed in terms of the electronic structure of H in Pd.     

Angular dependence of the Knight shift, electric field gradient, and spin-lattice relaxation time of 9Be NMR in beryllium metal

Angular dependences of ⁹Be NMR (±1/2) and (±1/2 ? ±3/20 transition frequencies are measured in a single-crystal beryllium metal plate in a field of 7.04T. The isotropic K _iso and anisotropic K _aniso components of the Knight shift are determined. The measured values of K _iso and T ₁ are considered in terms of the contact, polarization, and orbital contributions.     

What does NMR tell us about the electronic state of high-T c superconductors?

An introduction to the models which are usually applied, when interpreting the NMR (nuclear magnetic resonance) parameter Knight shift (K _s) and spin-lattice relaxation rate 1/T ₁ in the normal and the superconducting state of high-temperature superconductors, is given. The different hyperfine interaction parameters involved, as well as the static and dynamic susceptibility χ(q,ω) will be discussed. I will point at those highlights as antiferromagnetic correlations, spin gap and vortex lattice dynamics which have emerged from the analysis of the NMR data.     

Theory of knight shift due to indirect nuclear hyperfine interactions

We derive a theory of Knight shift (K) in solids including the effects of periodic potential, spin-orbit interaction, magnetic hyperfine interactions and indirect nuclear hyperfine interaction. We use a temperature dependent Green's function technique to evaluate the thermodynamic potential which is then used to obtain a general expresion for the Knight shift. Our formula for K is expressed as a sum of contributions due to conduction electrons and localized electrons of either d- or f-type: K_cond and K_loc. While K_cond is the same as our previous expression for K derived in the absence of localized magnetic moments, K_loc is a new contribution and is due to the hybridization of conduction and localized electron magnetic moments. We also briefly discuss the many-body effects on the different contributions to K. Finally, the importance of the present theory in possible applications to metals, alloys and compounds containing transition and rare-earth elements, and magnetic semiconductors is discussed.     

Amplitude analysis of hypercharge exchange reactions

We present a smooth parametrization of the amplitudes for meson-baryon hypercharge exchange reactions which describes well all the data available at present for laboratory momenta above 3 GeV/c. The K_V¹ (K_T¹) amplitudes we find are very similar to the ?(ω) amplitudes, respectively, obtained already by other authors. The SU(3) assumption seems to be well supported by the experimental data.     

High temperature NMR in vanadium: Electron paramagnetism and atomic diffusion effects

We present preliminary results on Knight shift T₁ and T₂ measurements between 300 and 1700 K. We have observed the motional narrowing due to the self diffusion as well as a strong quadrupolar contribution to T₁ due to the diffusion of interstitial gases. K varies from 0.58 to 0.63%. This temperature dependence is shown to be mainly due to an intrinsic temperature effect. The high temperature Korringa like behaviour of T₁ with T₁T = 1.05 sec. K is explained in terms of the temperature dependence of the d spin contribution.     

Nuclear acoustic resonance of V51 in a single crystal of V3Si above and below the martensitic transformation

The EFG and the Knight shift anisotropy of V⁵¹ in a single crystal of V³Si have been measured both above and below the martensitic transformation temperature T_m, using the nuclear acoustic resonance technique. Deviations of the axial symmetry of the EFG tensor have been found below T_m. The orientation of the tetragonal c axis in the crystal is also given.     

First-principles FP-LAPW calculations and X-ray spectroscopy studies of the electronic structure of Zr3V3O and Zr3V3O0.6 oxides

Electronic properties of Zr₃V₃O oxide, a very promising hydrogen-storage material, were studied both from theoretical and experimental points of view employing the full potential linearized augmented plane wave (FP-LAPW) method as well as X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). Total and partial densities of states of the constituting atoms of Zr₃V₃O have been derived from the FP-LAPW calculations. These data indicate that, the O 2p-like states are the dominant contributors in the bottom of the valence band, whilst the top of the valence band and the bottom of the conduction band of Zr₃V₃O are dominated by contributions of the V2 3d-like states, with slightly smaller contributions of the V1 3d-like states as well. Significant contributions of the Zr 4d-like states throughout the whole valence-band region and near the bottom of the conduction band are also characteristic of the electronic structure of Zr₃V₃O. The XPS valence-band spectra and the XES Zr Lβ_2,15, V L_α and O K_α bands have been derived and compared on a common energy scale for Zr₃V₃O and Zr₃V₃O_0.6 oxides. This comparison of the experimental spectra was found to be in excellent agreement with the results of the FP-LAPW calculations. In addition, the XPS Zr 3d, V 2p and O 1s core-level binding energies have been measured for Zr₃V₃O and Zr₃V₃O_0.6 oxides.     

VK centers in RbCaF3: Lattice distortion in the tetragonal phase

Intrinsic V_K centers have been produced in single domain RbCaF₃ crystals by irradiation at 77 K. The twisting of the CaF₆ octahedra about the tetragonal axis as a result of the 196 K phase change is readily detected in the V_K center EPR spectra. Analysis of these spectra required dividing the six distinct V_K center sites on a given octahedron into two classes and determining the spin Hamiltonian parameters independently for each class.     

Extremal Theory for Spectrum of Random Discrete Schrödinger Operator. III. Localization Properties

In this paper, we study the asymptotic localization properties with high probability of the Kth eigenfunction (associated with the Kth largest eigenvalue, K?1 fixed) of the multidimensional Anderson Hamiltonian in torus V increasing to the whole of lattice. Denote by z _K,V ∈V the site at which the Kth largest value of potential is attained. It is well-known that if the tails of potential distribution are heavier than the double exponential function and satisfies additional regularity and continuity conditions at infinity, then the Kth eigenfunction is asymptotically delta-function at the site z _τ(K),V (localization centre) for some random τ(K)=τ _V (K)?1. We study the asymptotic behavior of the index τ _V (K) by distinguishing between three cases of the tails of potential distribution: (i) for the “heavy tails” (including Gaussian), τ _V (K) is asymptotically bounded; (ii) for the light tails, but heavier than the double exponential, the index τ _V (K) unboundedly increases like |V|^o(1); (iii) finally, for the double exponential tails with high disorder, the index τ _V (K) behaves like a power of |V|. For Weibull’s and fractional-double exponential types distributions associated with the case (ii), we obtain the first order expansion formulas for logτ _V (K).     

NMR of 89Y in normal and superconducting YBa2 Cu3 O9-δ

Pulsed NMR data for ⁸⁹Y in the high-T_c superconductor YBa₂Cu₃O_9-δ (δ ≈ 2.1) in both the normal and mixed states are presented. Spin-lattice relaxation exhibits a Korringa temperature dependence in the normal state, with T₁T = (4.6 ± 0.1) × 10³ s-K. Below T_c, T₁ increases much more quickly than for a conventional superconductor. From linewidth measurements, the zero-field penetration depth is estimated to be λ ≈ 3800 Å. The Knight shift in the normal state is small, K ≈ 0.02%. Spin-spin relaxation times, determined by Y-Cu dipolar interactions, decrease below T_c due to the detuning of Cu-Cu interactions by fluxoid field gradients.     

NMR of 69Ga, 71Ga,and 51V in V3−xFex Ga alloys

We have studied at room temperature the intensities and the Knight shifts of the nuclear magnetic resonances of ⁶⁹Ga, ⁷¹Ga, and ⁵¹V in V_3?xFe_xGa for Fe concentrations ranging from x = 0.04 to x = 0.6. The results interpreted in terms of a redistribution of the conduction electrons and a paramagnetism due to the Fe impurities.     

Semiconductor-metal transition in doped (CH)x: Thermoelectric power

Thermoelectric power studies of polyacetylene have been carried out as a function of dopant concentration and temperature. The thermopower of pure trans-(CH)_x is large $\text{(S =}\text{+850 μ V}\text{°K}\text{)}$ and positive consistent with p-type material. With iodine doping, (CHI_y)_x, the thermopower remains positive over the full range of concentration 0 < y < 0.22. The semiconductor-metal transition is clearly observed at n_c ? 3 mole %; S falls dramatically from $\text{S =}\text{+850 μ V}\text{°K}$ at y = 0.003 to $\text{S =}\text{+30 μ V}\text{°K}$ at y = 0.03. At higher concentrations, S remains nearly constant saturating at $\text{+18 μ V}\text{°K}$ in the heavily doped metallic polymer. Temperature dependences are consistent with metallic behavior at the highest dopant concentrations and hopping transport in the undoped and lightly doped polymer.     

Improved molecular constants and empirical corrections for the torsional ground state of the CO stretch fundamental of CH3OH

The CO stretch fundamental of CH₃OH is analyzed on the basis of previously published diode laser spectra and data from optically pumped far-infrared laser emission. Improved values for I_b, I_c, and V₃ are presented, and I_a1 and I_a2 are determined separately. Energy levels are calculated, and empirical corrections tabulated, which show that the levels are heavily perturbed around K = 5. By including these corrections, as well as cubic effects in J(J + 1), infrared transition energies can be evaluated for K ≤ 10 and J ≤ 24 with an accuracy approaching the Doppler limit. The improved model is used for performing additional far-infrared laser line assignments.     

Comparison of analytical and numerical analysis of the reference region model for DCE-MRI

This study compared three methods for analyzing DCE-MRI data with a reference region (RR) model: a linear least-square fitting with numerical analysis (LLSQ-N), a nonlinear least-square fitting with numerical analysis (NLSQ-N), and an analytical analysis (NLSQ-A). The accuracy and precision of estimating the pharmacokinetic parameter ratios K_R and V_R, where K_R is defined as a ratio between the two volume transfer constants, K^trans,TOI and K^trans,RR, and V_R is the ratio between the two extracellular extravascular volumes, v_e,TOI and v_e,RR, were assessed using simulations under various signal-to-noise ratios (SNRs) and temporal resolutions (4, 6, 30, and 60 s). When no noise was added, the simulations showed that the mean percent error (MPE) for the estimated K_R and V_R using the LLSQ-N and NLSQ-N methods ranged from 1.2% to 31.6% with various temporal resolutions while the NLSQ-A method maintained a very high accuracy (< 1.0×10^− 4 %) regardless of the temporal resolution. The simulation also indicated that the LLSQ-N and NLSQ-N methods appear to underestimate the parameter ratios more than the NLSQ-A method. In addition, seven in vivo DCE-MRI datasets from spontaneously occurring canine brain tumors were analyzed with each method. Results for the in vivo study showed that K_R (ranging from 0.63 to 3.11) and V_R (ranging from 2.82 to 19.16) for the NLSQ-A method were both higher than results for the other two methods (K_R ranging from 0.01 to 1.29 and V_R ranging from 1.48 to 19.59). A temporal downsampling experiment showed that the averaged percent error for the NLSQ-A method (8.45%) was lower than the other two methods (22.97% for LLSQ-N and 65.02% for NLSQ-N) for K_R, and the averaged percent error for the NLSQ-A method (6.33%) was lower than the other two methods (6.57% for LLSQ-N and 13.66% for NLSQ-N) for V_R. Using simulations, we showed that the NLSQ-A method can estimate the ratios of pharmacokinetic parameters more accurately and precisely than the NLSQ-N and LLSQ-N methods over various SNRs and temporal resolutions. All simulations were validated with in vivo DCE MRI data.