Hyperfine interaction parameters of the ScFe2 laves alloy with MgZn2 hexagonal structure

This paper reports on NMR measurement of hyperfine fields, enhancement factors, and quadrupole splitting for ⁴⁵Sc nuclei in the ScFe₂, Sc_0.95Fe_2.05, and ScFe_1.97Al_0.03 alloys at room temperature and 77 K. The NMR spectra are studied, and the hyperfine-field shifts at ⁴⁵Sc nucleus sites in the above alloys, caused by Fe substituting for Sc and Al, for Fe in the nearest Sc coordination shells, are determined.     

Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2

The formation mechanism, geometric structures, and electronic properties of a metal-substituted fullerene C₅₈Fe₂ have been studied using frontier orbital theory (FOT) and density functional theory (DFT). FOT predicts that two Fe atoms prefer to substitute the two carbons of a [6,6] double bond of C₆₀ yielding a structure denoted as C₅₈Fe₂-3, which is different from the two equivalent substitution sites, i.e., the sites on the opposite of C₆₀ cage or in the nearest neighboring sites of a pentagonal ring for C₅₈X₂ (X=N and B), and also different from the cross sites of a hexagonal ring for C₅₈Si₂. Five possible structures of C₅₈Fe₂ are optimized using DFT to see whether FOT works. The DFT calculations support the prediction of FOT. The Mulliken charge of Fe atom in C₅₈Fe₂-3 shows that the two Fe atoms of C₅₈Fe₂-3 lose 0.70 electron to the carbons of the cage, and the net spin populations of Fe atom indicate that each Fe atom has 1.11 μ_B magnetic moments, while each of the four nearest neighboring carbons has magnetic moments. Thus, the two Fe atoms have ferromagnetic interaction with each other, and have weak antiferromagnetic interaction with their four nearest neighboring carbons, leaving 2.0 μ_B magnetic moments for the molecule.     

Superparamagnetism in small Fe clusters on Cu(111)

Fe clusters of 105±2 atoms/cluster were mass selectively deposited onto Cu(111) at cryogenic temperatures. XMCD was used to measure temperature and direction dependent magnetization curves. The clusters are superparamagnetic at the lowest temperature measured (10 K). Their magnetization curves are consistent with magnetic moments of ≈2.5μ_B per atom which are thus enhanced over the bulk values. Within experimental accuracy, the clusters do not present magnetocrystalline anisotropy in the temperature range of 10 K to 60 K.     

μ+SR study of LaNi2As2, URh2Si2 and CeRh2Si2

Muon spin relaxation experiments have been carried out in the paramagnetic and magnetically ordered states of URh₂Si₂ and CeRh₂Si₂. As the magnetic structure of these compounds is well known, these measurements can help to characterise their magnetic properties probed by μSR and to understand the μSR results of the heavy fermion compounds of the same crystallographic family. Our measurements show that the muons occupy two different crystallographic sites. The spectra of URh₂Si₂ and CeRh₂Si₂ in the magnetically ordered states are very different, probably reflecting their different magnetic structures. The spectra obtained on CeRh₂Si₂ are similar to the published spectra of the heavy fermion compound CeCu_2.1 Si₂. Muon spin rotation measurements on LaNi₂As₂ indicate that the muon is diffusing at 150 K.     

Local Moment of Ir in Fe,Co and Ni Hosts Probed by Ir L 2,3 Edge X-Ray Magnetic Circular Dichroism

The formation of an induced 5d magnetic moment on Ir in Fe₉₇Ir₃, Co₉₅Ir₅ and Ni₉₅Ir₅ alloys has been investigated by X-ray magnetic circular dichroism (XMCD) and X-ray absorption spectra (XAS) measurements at Ir L _2,3 edges. Using a sum rule which relates the integrals of these spectra with the ground state expectation value of the orbital angular momentum 〈L _Z 〉 of the probed atom, the orbital moment m _orb of Ir could be determined as −0.071(2) μ _B in an Fe host, −0.067(2) μ _B in a Co host and −0.041(1) μ _B in a Ni host. The spin magnetic moment m _spin of Ir is also found to be the maximal in Fe and the minimal in Ni. The total moment of Ir is found to be approximately 1/5 of total moment of Fe, 2/13 of the total moment of Co, and 1/4 of the total moment of Ni. This revised version was published online in September 2006 with corrections to the Cover Date.     

μ + sites and local moments in Van-Vleck paramagnet: PrNi5

Multi-frequencyμ ⁺ SR spectra were observed in PrNi₅ at 23 K in an external transverse field of 3010 G. Three types of interstitial sites are identified as the most likely muon stopping positions. A substantial amount of the magnetic moment sampled by the μ is found to be localized on the Ni sites.     

Mössbauer absorption in some high Tc superconductors:170Yb in YbBa2Cu3O7−x,166Er in ErBa2Cu3O7−x,and57Fe in YBa2Cu3O7−x

For the high T_c compound YbBa₂Cu₃O_7−x, Mossbauer absorption measurements show that magnetic ordering occurs within the Yb³⁺ sublattice at 0.35K (μ_sat=1.7μ_B). For ErBa₂Cu₃O_7−x the Er³⁺ sublattice orders at 0.7K (μ_sat=4μ_B). Measurements on⁵⁷Fe diluted into YBa₂Cu₃O_7−x shows that no ordered magnetic moments exist within the Cu sublattices down to at least 4.2K. Instituto de Fisica, Porto-Alegre, Brasil (supported by CNPq)     

NMR study of the intermetallic Laves alloys LuFe2 and LuFe1.96Al0.04

NMR spectra of ⁵⁷Fe and ²⁷Al in LuFe₂ and LuFe_0.96Al_0.04 alloys were measured by the spin echo method at 4.2 K. The main contributions to the hyperfine fields on ⁵⁷Fe nuclei are estimated, along with the magnetic moments on the Fe and Lu atoms in LuFe₂. Fiz. Tverd. Tela (St. Petersburg) 41, 1142–1144 (July 1999)     

57Fe Mössbauer study of Fe nitrides

Summary Magnetic properties of Fe nitrides have been re-examined by⁵⁷Fe M?ssbauer spectroscopy. Hyperfine magnetic fields for α″-Fe₁₆N₂ are 30, 31 and 39T at 298K, but the averaged hyperfine field is 33T and nearly equal to the value of pure α-Fe. σ-Fe₂ N is an antiferromagnet below 9K having a small magnetic moment less than 0.1 μ_B, although γ′-Fe₄N and ε-Fe_3–2N are ferromagnets. ZnS-type FeN is non-magnetic at 4.2K. M?ssbauer spectra obtained from NaCl-type FeN are complex and some Fe atoms in this nitride show a surprisingly large hyperfine magnetic field of 49T. Paper presented at the ICAME-95, Rimini, 10–16 September 1995.     

Comparison of the structural,electronic and magnetic properties of Fe,Co and Ni nanowires encapsulated into silicon carbide nanotube

A similar optimized structure, i.e. a near square cross-section shape for outside nanotube and a relative rotation between nanowire and its outside nanotube, is obtained for the transition-metal M₁₃ (M = Fe, Co, Ni) nanowires with the FCC structure encapsulated inside the armchair (8, 8) silicon carbide nanotube [ M₁₃@(8, 8)] . It is also found that the stabilities of M₁₃ nanowires are enhanced by silicon carbide nanotube encapsulation. Although the spin polarization P of each hybrid system is slightly lowered with respect to the corresponding free-standing nanowire, the largest spin polarization value 71% of Co₁₃@(8, 8) among the three hybrid systems suggests it could be utilized to construct efficient spin transport devices. As compared with the corresponding free-standing nanowire, the magnetic moments μ₁ and μ₂ for the peripheral M₁ (especially) and M₂ atoms are decreased, while the magnetic moments μ₃ and μ₄ for the interior M₃ and M₄ atoms are increased for each M₁₃@(8, 8) hybrid system. In particular, different from the bulk FCC Fe that is antiferromagnetic, the minimum energy magnetic structure of FCC Fe₁₃ free-standing nanowire is ferromagnetic. Furthermore, contrary to the cases of Co₁₃ and Ni₁₃ nanowires, the ferromagnetism is further enhanced after Fe₁₃ nanowire is encapsulated inside (8, 8) silicon carbide nanotube.     

μSR on an induced‐moment spin glass system: Hg1-xFexSe

Zero and longitudinal field μSR have been used to examine the singlet ground state magnetism of the diluted magnetic semiconductor Hg_1-xFe_xSe. For x\geq 0.05\ μSR experiments indicate spin glass behaviour which is limited to sample regions with locally enhanced Fe²⁺ content. Longitudinal field spectra in the glassy state reveal a static local field \sim 50 mT due to induced moments of Fe²⁺. These are proposed to originate from a distribution of bound magnetic polaron energies. This revised version was published online in July 2006 with corrections to the Cover Date.     

Transferred hyperfine field in the pseudo-binary compound Y(Fe,Mn)2

The NMR of⁸⁹Y in Y(Fe_1−xMn_x)₂ has been observed. Two kinds of Mn moments were estimated by analyzing the⁸⁹Y hyperfine field: (1) the low spin state with about 0.6 μ_B in antiparallel to Fe moment and (2) the high spin state with about 2.8 μ_B in parallel to Fe moment. The magnetizations estimated from NMR results are in good agreement with those of magnetization measurements.     

Magnetic moments of decuplet baryons in an independent particle potential model

Magnetic moments of decuplet baryons have been calculated in a relativistic independent quark model with a phenomenological potential in equally mixed scalar-vector harmonic form. Such a model has been successful in describing wide ranging hadronic phenomena in mesonic and baryonic sectors. Using the solutions of the constituent quark orbitals with the model parameters taken from its earlier applications, the magnetic moments of decuplet baryons Δ⁺⁺ and Ω⁻ have been obtained which are in good agreement with the available experimental data. However, the agreement is found to be much better when the magnetic moment ratios such as μ_δ++/μ _p and μ_Ω-/μ_Λ are considered. Model predictions for the magnetic moments of other decuplet baryons together with the charge radii have also been calculated which may be verified in future experiments.     

First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc,V, Cr,Mn, Fe,Ni, Cu) doped CoO

We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μ_B, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.     

Local magnetic ordering of Fe impurities in Pd2MnSn

Mössbauer effect of Fe⁵⁷ embedded as very dilute substitutional impurities in Pd₂MnSn was studied. The impurities are seen to replace the three elements in the alloy. Although the Curie temperature of the alloy is 189K, well below the room temperature, the Mössbauer spectrum recorded at room temperature consisted of two distinct 6-finger magnetic hyperfine spectra and a single unsplit line. One of the 6-finger patterns which corresponds to an internal magnetic field ofH _int=?375 kOe is inferred to arise due to local magnetic coupling of the localized magnetic moments of Fe impurities at the Pd sites with those of the 4 Mn first nearest neighbours of the Fe impurities. The other 6-finger pattern which corresponds to an internal magnetic field ofH _int=?335 kOe is inferred to arise due to the local magnetic coupling of the localized magnetic moments of the Fe impurities at the Sn sites with those of the 6 Mn second nearest neighboours of the Fe impurities. The difference in the internal magnetic fields observed at the Pd and Sn sites in the alloy could be understood qualitatively, on the basis of RKKY theory, as arising due to the different conduction electron polarization contributions to the net internal magnetic field at the Fe impurity sites. The results of the measurements suggest that the localized magnetic moments of Fe⁵⁷ impurities at Pd and Sn sites are antiferromagnetically coupled with the moments of their neighbouring Mn atoms.     

Solvatochromic Effect on the Photophysical Properties of Two Coumarins

The absorption and emission spectra of two coumarins namely 7, 8 benzo-4-azidomethyl coumarin (C₁) and 6-methoxy-4-azidomethyl coumarin (C₂) have been recorded at room temperature in solvents of different polarities. The ground state dipole moments (μ _g ) of two coumarins were determined experimentally by Guggenheim method. The exited state (μ _e ) dipole moments were estimated from Lippert’s, Bakhshievs and Chamma-Viallet’s equations by using the variation of Stoke’s shift with the solvent dielectric constant and refractive index. The ground and excited state dipole moments were calculated by means of solvatochromic shift method and also the excited state dipole moments are determined in combination with ground state dipole moments. It was observed that dipole moments of excited state were higher than those of the ground state, indicating a substantial redistribution of the π-electron densities in a more polar excited state for two coumarins.     

Thermal expansion of ScxTi1−x Fe2 itinerant magnets

A study of the thermal expansion coefficient (TEC) of the Sc_xTi_1−x Fe₂ itinerant magnets has been made within the 5–1200 K range at the transition from the TiFe₂ antiferromagnet (T _N=270 K) to the ScFe₂ ferromagnet (T _C=540 K). A negative TEC magnetic contribution α _m(T) has been found, which is associated with the formation of spin-fluctuation-induced local magnetic moments in both the magnetically ordered and the paramagnetic state. The specific features in the α _m(T) dependence are shown to be due to the shape of the density-of-states function near the Fermi level. Fiz. Tverd. Tela (St. Petersburg) 41, 2174–2178 (December 1999)     

Study of the NMR spectra of hydrogen isotopic analogs and estimation of the magnetic moment of the triton

Nuclear magnetic resonance spectra of the hydrogen isotopic analogs TH and TD on the triton resonance and HT, HD, and H₂ on the proton resonance in the gas phase have been studied. The triton and proton spectra from a single sample have been recorded simultaneously by using the inductivity of a common receiver LC circuit. The energies of the interaction between the magnetic moments of the nuclei of the hydrogen isotopic analogs have been determined: J _tp = 299.3(1) Hz, J _td = 45.5(1) Hz, and J _pd = 43.3(1) Hz. The ratio of the resonance frequencies of the HT molecule nuclei: F _t (TH)/F _p (HT) = 1.066693898(2), which is equal to the ratio of the magnetic moments of the nuclei in the bound state, has been obtained. If the value Δσ(TH) = 2.04 × 10⁻⁸ calculated previously is used for the difference in the screening of nuclei in the HT molecule, then the ratio of the magnetic moment of the triton to the magnetic moment of the proton is μ _t /μ _p = 1.066693920(2), where the statistical standard deviation of the data is given in the parentheses in the units of the last digit.     

Identification ofμ +-sites in the 1-2-3 compoundin the 1-2-3 compound

Possibleμ ⁺ sites have been identified by a comparison of measured spontaneous internal fields in YBa₂Cu₃O_6+δ and REBa₂Cu₃O_7−δ and of measured second moments and width of transverse field powder spectra with the corresponding calculated quantities. In the YBa₂Cu₃O₇ system only one possibleμ ⁺ site emerges at a distance of ∼1.05 A from a chain oxygen O(4) at the position (0.15(1), 0.44(1), 0.071(1)). In the system YBa₂Cu₃O₆ the only possibleμ ⁺ sites are near to an oxygen O(1) with z/c=0.133 and the same distance as above. The analysis leads also to improved valuesμ _Ho = 2.2(1)μ _B andμ _Cu = 0.67(4)μ _B and to a determination of the latters direction:μ _Cu ‖〈110〉.     

Evidence for strong Coulomb correlations in the metallic phase of vanadium dioxide

The influence of Coulomb correlations on magnetic and spectral properties in the metallic rutile phase of vanadium dioxide is studied by state of the art LDA + DMFT method. Calculation results in strongly correlated metallic state with an effective mass renormalization m*/m ≈ 2. Uniform magnetic susceptibility shows Curie-Weiss temperature dependence with effective magnetic moment, p _eff^theor = 1.54μ_B, in a good agreement with the experimental value p _eff^exp = 1.53μ_B that is close to ideal value for V⁴⁺ ion with the spin S = 1/2, p _eff = 1.73μ_B. Calculated spectral function shows well developed Hubbard bands observable in the recent experimental photoemission spectra. We conclude that VO₂ in rutile phase is strongly correlated metal with local magnetic moments formed by vanadium d-electrons.