Pseudopotential in metals and alloys

In this communication, the pseudopotential investigation of, the various properties of non-transition metals and alloys, is discussed. Various one parametric model pseudopotentials, derived from well known spherical functions s_l(x), are employed in the calculations. Many recurrence relations of the s_l(x) function have been described. The effects of exchange and correlation on conduction electrons are also considered separately by using different dielectric screenings in various properties. The ion-ion interaction, force constants, phonon spectrum, temperature coefficient of Knight shift and electronic transport coefficients of certain metals and alloys are evaluated. The results are compared with available experimental values. Generally good agreement is achieved. The screening charge density of certain metals in low and high density region are also determined.     

Controversy about the reference compound for correct chemical shift determination of 195Pt nuclei

Several groups exploring the ¹⁹⁵Pt NMR in solids, including metallic and magnetic materials, use different standards for chemical shift (Knight shift) determination. Commonly applied H₂PtCl₆ and Na₂PtCl₆ (IUPAC δ scale) lead to considerable underestimation of the shifts since H₂PtCl₆ has considerable own ¹⁹⁵Pt NMR shift due to its Van Vleck paramagnetism. In this Letter new results on ¹⁹⁵Pt NMR in heavy fermion system CeInPt₄ are presented and rationalized scale for the Knight shift determination is discussed.     

Magnetic properties of CuRh alloys

By means of rapid quenching techniques single phased samples of Cu_xRh_1?x(0?x?1) were obtained. For these alloys the Knight shift of ⁶³Cu and ¹⁰³Rh has been determined employing pulsed NMR at low temperatures, furthermore the magnetic susceptibility was measured for temperatures between 4.2 and 300 K. While the Knight shift of ¹⁰³Rh is dominated by s-electron contributions in spite of a high density of d-states at the Fermi level, for the susceptibility, however, the d-electron contributions prevail. In addition the susceptibility shows a pronounced maximum at about 10 at.% Cu. Using the extrapolated Knight shift of copper (x→0) we estimate a net copper hyperfine field of — 15 T in close agreement with the corresponding values for CuPd and CuPt.     

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.     

NMR relaxation of 7Li in concentrated lithium-ammonia solutions

The Knight shift and the spin-lattice relaxation time of ⁷Li in lithium-ammonia solutions have been measured at -57°C over the concentration range X_Li = 0.01–0.20 (X_Li: mole fraction of Li). The Knight shift increases with increasing metal concentration, while the relaxation rate, 1/T₁, shows a broad minimum around X_Li = 0.07.     

Temperature dependence of Knight shifts for 12 B in Pt

The Knight shift of a short lived β-emitting nucleus ¹²B (I = 1, T _1/2 = 20 ms) implanted into Pt has been measured as a function of temperature (140?600 K) by means of the β-NMR method. The relation between the Knight shift and the susceptibility for Pt was deduced, which shows the similar tendency to that for the case of ¹²B in Pd.     

Knight shift tensors and π-spin densities in the organic metals αt-(BEDT-TTF)2I3 and (BEDT-TTF)2Cu(NCS)2

¹³C-MASS spectra of pure BEDT-TTF and of the organic metals α_t-(BEDT-TTF)₂I₃ and (BEDT-TTF)₂Cu(NCS)₂ were recorded atν _L = 68 MHz. Isotropic shifts and the principal components of the shift tensors were determined, respectively, from the center and spinning side bands. For pure BEDT-TTF which is a diamagnetic insolator, the measured shifts arechemical shifts while for the organic metals they are the sum of chemical and Knight shifts. In each of the compounds the shifts are assigned ingroups to theinner, middle andouter carbons of the BEDT-TTF molecule. For the organic metals the separation of the experimental shifts into chemical and Knight shifts is discussed. From the anisotropic part of the Knight shift tensors the π-spin densities at the carbon and sulphur positions of the BEDT-TTF molecule are inferred. The result is that the π-spin density of the unpaired hole is concentrated on the center part of the BEDT-TTF molecule, i.e., on the inner and middle carbons, and on the inner sulphurs. It is argued that the current density is concentrated on this part of the BEDT-TTF molecule as well.     

NMR studies of magnetic properties in Heusler-type Mn 3 Si

In order to microscopically investigate the magnetic properties of both paramagnetic and antiferromagnetic phases in Mn₃Si (T _N?=?23 K), the ⁵⁵Mn NMR has been carried out at temperatures between 2.2 K and 300 K. The temperature dependences of the spectrum, Knight shift (or resonance frequency shift) and spin-lattice relaxation time T ₁ of ⁵⁵Mn NMR have been measured. In the paramagnetic phase, only one resonance spectrum can be obtained. The observed spectrum is identified to be a signal corresponding to the Mn(II) site. In the antiferromagnetic phase, two different spectra corresponding to the Mn(I) and Mn(II) sites are found at the resonance frequencies of 145 and 6 MHz, respectively, by the zero field NMR at 4.2 K. From these results, the internal magnetic fields on the ⁵⁵Mn(I) and ⁵⁵Mn(II) nuclei are found to be 13.6 and 0.6 T, respectively. According to the NMR results, the helical structure in incommensurate Mn spin states is better explained compared with the transverse sinusoidal structure.     

Nuclear resonance measurements of CePd2Ga3

CePd₂Ga₃, a Kondo lattice exhibiting ferromagnetic order below T _C = 6.3 K, has been studied using Ga NMR technique. Measurements of the magnetic susceptibility on an oriented sample proved the strong anisotropy of this quantity, whose major component is in the basal plane. From the analysis of NMR spectra of differently oriented samples, the quadrupole parameters and the temperature-dependent anisotropic Knight-shift have been determined. While the anisotropy of the susceptibility can sufficiently account for the axial anisotropy of the ⁷¹Ga Knight shift, the in-plane anisotropy of the shift points towards dipolar effects enhanced by hybridization of the Ce-4f and Ga-s electrons.     

Temperature dependence of the positive-muon knight shift in MnSi

The temperature dependence of the μ⁺ Knight shift in weakly-helimagnetic MnSi has been measured in the temperature range between 28 and 300 K. The observed shift is found to be directly proportional to the host susceptibility in the paramagnetic state with a hyperfine coupling constant of —4.8 kOe/_μB.     

NMR,magnetic susceptibility and specific heat of CrAl7

The temperature dependence of the magnetic susceptibility, Knight shift and specific heat for the compound CrAl₇ have been measured. These measurements point out that, at the temperature around T_N ≈220 K the compound CrAl₇ presents a second order phase transition from the electron itinerant antiferromagnetism state to the paramagnetic state. The NMR and magnetic susceptibility measurements are correlated and the results are discussed in terms of the electron itinerant antifer-romagnetism and rigid band models. For the temperature independent-term of the susceptibility all the contributions are given.     

Determination of isotropic and anisotropic knight shift in V3X compounds

Methods are described to determine the isotropic as well as the anisotropic part of the Knight shift from powdered samples of several V₃X compounds (V₃Co, V_77.5Ni_22.5, V₃Rh, V₃Pd, V₃Pt and V₃Ir). Measurements of the Knight shifts of the central line as well as the satellites prove to be necessary. The obtained values for K_iso are about 0.5% while K_ax is not larger than 0.03%.The influence of the X elements on the quadrupolar interaction frequency v_Q will be discussed.     

Knight shifts in binary liquid alloys of equi-valent metals

The N.M.R. Knight shift depends upon the conduction electron density at the nucleus under observation. An interpretation of its absolute magnitude in liquid metals cannot be undertaken in terms of a pseudopotential formulation, but relative changes of shift with some parameter such as temperature, volume or alloy composition can be investigated. Knight shift changes with concentration have been measured for a series of binary liquid alloys. Since application of a pseudopotential treatment is simplest when the two constituents have the same valency, the alloys chosen have mostly been of this type, e.g. In-Ga, In-Tl, Sn-Pb, Sb-Bi. Although theory predicts the correct qualitative behaviour of the shift changes, the precise theoretical predictions are very sensitive to details of both the pseudopotentials and the liquid structure factor. In the case of In-Sn and In-Pb, where the shifts of both constituents decrease with increasing indium content for In-Sn, but increase for In-Pb, the difference between the pseudopotentials of tin and lead does not appear to be sufficient to explain the observed differences in changes of shift.     

205Tl NMR in the Cuprate Superconductor Tl2Ba2CaCu2O8−δ: Evidence for a pseudo spin gap

²⁰⁵Tl-NMR in Tl₂Ba₂Ca_n-1Cu_nO_8?δ for differentn and δ is reviewed. Forn=2,3 the²⁰⁵Tl spectra consist of two lines. The main line arises from Tl(1) in the TlO-layer whereas the defect line belongs to Tl(2) in the Ca-layers between the CuO₂-layers. The temperature dependent Knight shift of the Tl(2) (defect) line is caused by the hyperfine interaction with the CuO₂-layer and is strongly related to the oxygen content of the sample. We find quasipartticle behavior for the T1(2) line similar to the⁸⁹Y Knight shift in the YBa₂Cu₃O_6+δ system. In contrast the T1(1) line shows strong antiferromagnetic correlations with indication of pseudo spin gap opening above the superconducting transition temperatureT _c.     

Crystal electric field next to a hydrogen-like interstitial— µ+ in PrNi5

Muon spin rotation measurements of the temperature dependence and the anisotropy of the μ⁺ Knight shift in single crystals of the crystal electric field singlet ground state system PrNi₅ reveal pronounced deviations from a linear scaling of the Knight shift with the bulk magnetic susceptibility atT≤50 K. They are explained by a μ⁺ induced modification of the atomic susceptibility of neighboring Pr³⁺ ions. From the Knight shift anisotropy atT> 50 K it is determined that the implanted μ⁺ occupy a single intersitial site, namely the 6i site (0.5, 0, 0.21±0.02). Using this site information, good model fits to the measured data are obtained assuming a μ⁺ induced perturbation of the crystal electric field at the Pr³⁺ ions next to the μ⁺. Apparently, the presence of the μ⁺ leads to a lowering of the local symmetry, causing a lifting of the degeneracy and a pronounced rearrangement of the low lying crystal electric field levels for these ions.     

Muon Knight shift and zero-field relaxation in (U,Th)Be13

We report μ⁺ zero-field relaxation and Knight shift studies of the heavy-fermion superconductors U_1−xTh_xBe₁₃, x=0 and 0.033. The Knight shift in UBe₁₃ shows a strong decrease as the temperature is reduced in the superconducting state, unlike U_0.967Th_0.033Be₁₃ in which the shift remains at about the normal state value. If the superconducting state in UBe₁₃ has odd-parity, the decrease of K_μ below T_c suggests that the order parameter is pinned to the lattice. Either spin-orbit scattering or the existence of two distinct superconducting states with different spin susceptibilities in the (U,Th)Be₁₃ system would explain the differences observed in the Th-doped and pure UBe₁₃ materials. The latter hypothesis would exclude conventional BCS superconductivity. No evidence for magnetic order is seen in the zero-field relaxation rate for either material down to 0.3 K.     

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.     

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}.     

Knight shift and quadropole interaction of in115 in InBi single crystal

The Knight shift and quadropole coupling constant of In¹¹⁵ in intermetallic compound InBi has been studied at 1.2K and 77K. The measured values for the Knight shift K, the anisotropy in the Knight shift K', and the quadropole coupling constant (e²qQ/h) at these temperatures are: K=-29.2 10^-4 and -42.0 10^-4, K'=-10.2 10^-4 and +0.2 10^-4, (e²qQ/h)=6.0 MHz and zero.     

NMR and magnetic susceptibility study of rapidly quenched Ni100-XPX metallic glasses

In order to investigate the electronic structure of the rapidly quenched Ni_100-XP_X metallic glass system (18 ≦ x ≦ 22), NMR and magnetic susceptibility measurements have been carried out for temperatures 4.2 °K ≦ T ≦ 295 °K and magnetic fields H ≦ 20 kOe. The ³¹P Knight shift and relaxation rate behavior demonstrate a metalloid concentration dependence which is consistent with earlier work on the ternary NiPdP and NiPtP metallic glass systems. A consideration of the trends in the magnetic susceptibility indicates that, relative to the Fermi energy, the d-states associated with Ni are higher (the number of d-holes are greater) than those for Pd or Pt.