Influence of Si on spin and charge density changes in bcc-iron

The influence of Si on the ⁵⁷Fe and ¹¹⁹Sn site hyperfine (hf) fields and isomer shifts has been studied for a series of Fe-Si alloys containing up to ca. 13 at% Si and ca. 0.9 at% ¹¹⁹Sn. The observed changes of the hf fields and the isomer shifts have been interpreted as reflecting spin and charge density changes, respectively. The following correlations could be established: hf field H(0,0) vs. isomer shift IS(0,0) of undisturbed atomic neighbour configurations (0,0), average hf field, H? vs. average isomer shift, $\text{IS}$; average hf field, H? vs. average number of Si atoms within the first two neighbour shells, N?. Based on the f correlations the following hf coupling constants have been determined: a) the hf coupling constant for s-like itinerant electrons are 690 kOe/s-el for Fe and 2100 kOe/s-el for Sn, b) the average hf coupling constants are 660 kOe/s-el and 2100 kOe/s-el for Fe and Sn, respectively. From the correlation between H? and N? the changes in the spin or charge densities caused be one Si atom per unit cell, η, have been deduced as follows: η(Fe)=0.17 and η(Sn)=0.03. Comparison is made with previously reported equivalent results for the Fe-Al system.     

Mössbauer study of Zn effect on BCC iron in metastable Fe−Zn alloys

In metastable sputtered Fe_1?y Zn _y alloys, the bcc Fe-rich α phase, alone or mixed with another phase, was found in the concentration range 0<y<0.6. This Fe_1?x Zn _x bcc phase can contain substituted Zn atoms up tox=0.43. Analysis of Mössbauer spectra by a binomial distribution law, taking into account the first and second neighbours, is consistent with an homogeneous distribution of Zn in this phase. The correlations between hyperfine parameters have been determined as a function ofx. The deduced local hyperfine coupling constants are equal to 922 kOe/s-el and to 1435 kOe/s-el for a Zn atom located respectively at the first or second neighbour shell.     

Spin and charge density changes in FeSn

Interpretation of the hyperfine field and isomer shift changes in terms of a spin and charge density changes is given for a series of Fe–Sn alloys. Linear correlations have been revealed for the following⁵⁷Fe site quantities: the hyperfine field H(0,0) and the isomer shift IS(0,0) of undisturbed neighbour configurations; the average hyperfine field, and the average isomer shift, ; the average hyperfine field and the average number of Sn atoms in the first two neighbour shells, . The latter correlation holds also for the Sn site measurements. From the first two correlations, the following hyperfine coupling constants have been evaluated: (a) for s-like itinerant electrons yielding 183 k0e/s-el., (b) average coupling constant yielding –319 k0e/s-el.. From the correlation between the Fe site and the change in the spin or charge density caused by one Sn atom for unit cell, has been deduced to be equal to 0.27 s-el./Sn-atom/u.c..     

31P NMR in the ferromagnetic state of amorphous Fe75P15C10

The first observation of a metalloid site hyperfine field (hf) distribution in a ferromagnetic amorphous alloy is reported using a spin-echo NMR technique. The ³¹P nuclei in amorphous Fe₇₅P₁₅C₁₀ show a hf distribution with a maximum at about 27 kOe. The sample was prepared with Fe enriched to 99.93% in ⁵⁶Fe. A comparison of the NMR spectra on samples containing natural Fe and ⁵⁶Fe also provides the ⁵⁷Fe hf distribution whose peak value agrees with Mössbauer results.     

Theg-factor of the 181 keV level of99Tc and hyperfine fields of Tc in Fe,Co, Ni

Theg-factor of the 181 keV-level of⁹⁹Tc has been redetermined by the spin rotation method. Measurements with polycrystalline sources of Tc in Fe, Co, and Ni yielded values of the hyperfine fields at the Tc nucleus. $$\begin{gathered} g = + 1.310(25) \hfill \\ H_{hf} (Tc{\mathbf{ }}in{\mathbf{ }}Fe) = ( - )290(15)kOe \hfill \\ H_{hf} (Tc{\mathbf{ }}in{\mathbf{ }}Co) = ( - )170(5)kOe \hfill \\ H_{hf} (Tc{\mathbf{ }}in{\mathbf{ }}Ni) = - 47.8(1.5)kOe. \hfill \\ \end{gathered} $$      

Rhenium-induced changes in the electronic structure of iron

Influence of substitutional rhenium on spin- and charge-density changes in metallic iron is studied by means of the ⁵⁷Fe Mössbauer spectroscopy and the nuclear magnetic resonance in Fe_100−xRe_x alloys with x up to 10. From the linear correlations between the average hf field, H̄ and the corresponding average isomer shift, Ī as well as between H̄ and the average number of Re atoms within the first two neighbour shells of ⁵⁷Fe nuclei, a change of spin(charge)-density at Fe nucleus due to one Re atom per unit cell, η = -0.019(6) is estimated. The result agrees well with the value expected from the Miedema-Van der Woude model.     

Charge Distribution and Hyperfine Interactions in the CuFeO<Subscript>2</Subscript> Multiferroic According to <Superscript>63,65</Superscript>Cu NMR Data

For the first time, the CuFeO₂ single crystal has been studied by ^63,65Cu nuclear magnetic resonance (NMR). The measurements have been carried out in the temperature range of T = 100?350 K in the magnetic field H = 117 kOe applied along different crystallographic directions. The components of the electric field gradient tensor and the hyperfine coupling constants are determined. It is shown that electrons of copper 4s and 3d orbitals are involved in the spin polarization transfer Fe → Cu. The occupancies of these orbitals are estimated.     

Mössbauer study of amorphous Nd−Fe−B films and their crystallization processes

Amorphous Nd?Fe?B films prepared by rf sputtering and their crystallization processes have been investigated by Mössbauer spectroscopy. A preferable alignment of the magnetization was observed in the amorphous film with a low hyperfine field of 173 kOe. With crystallization the average hyperfine field increases sharply, and the preferable alignment of the magnetization vanishes rapidly. The spectrum of the sample annealed at 750°C with coercivityH _c=15.7 kOe shows that only Nd₂Fe₁₄B phase exists.     

Magnetic ordering of Fe atoms in icosahedral Al70−x BxPd30−y Fey quasicrystals

Novel icosahedral quasicrystals, in which Fe atoms possess a magnetic moment, have been found in Al_70?x B_xPd_30?y Fe_y compounds with 5<x<10 and 10<y<20. The compounds have ferromagnetic properties, and their Curie temperature ranges between 280 and 340 K, the saturation magnetization σ _s(5 K)≈7.5 emu/g. It follows from Mössbauer spectra that only a fraction of Fe atoms (12 to 15%) are magnetically ordered at 4.2 K, and the mean saturation field 〈H _hf〉=96 kOe. The isomer shift values confirm that the atomic volume of magnetic Fe sites is larger than that of nonmagnetic Fe sites. The magnetic properties of these quasicrystals can be interpreted in terms of large magnetic clusters with a size of 185 to 290 Å. This size correspond to about 4×10⁴ “unit cells,” hence the magnetic state can be described in terms of bulk parameters. The localized magnetic moment of Fe atoms is tentatively ascribed to bonding between Fe and B, similarly to that in the amorphous Fe_～50B_～50 alloy.     

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.     

Coverage-dependent magnetization of 3d transition-metal adatoms on Co(0 0 1) in the submonolayer regime

The electronic structure of 3d transition-metal atoms on face-centered cubic Co(0 0 1) substrate is determined within ab initio density functional calculations in the gradient corrected approach. Calculations are performed for ordered surface configuration with coverage equal to 0.25, 0.5, 0.75 and 1 ML. For Ni and Fe a ferromagnetic coupling with the Co atoms is always obtained independently of the concentration. Moreover the values of the magnetic moments remain similar. For Mn a ferromagnetic coupling is obtained for low-coverage whereas an in-plane antiferromagnetic coupling is found for a complete Mn overlayer on Co(0 0 1). Also, for Sc, Ti, V and Cr a drastic modification of the magnetic map is observed when we go from low-coverage to the monolayer. Cr (Mn) adatoms present antiferromagnetic (ferromagnetic) coupling with Co(0 0 1) for x = 0.25 whereas an in-plane antiferrimagnetic coupling is obtained for x = 1.00.     

Quadrupole hyperfine structure of the rotational spectrum of aminoacetonitrile

From high-resolution studies of the microwave spectrum of aminoacetonitrile we have established the quadrupole coupling constants of both nitrogen atoms in the molecule. They are χ_aa = ?2.77 (0.04) MHz, χ_bb = 1.20 (0.09) MHz for the amino nitrogen, χ_aa = ?3.48 (0.03) MHz, χ_bb = 1.50 (0.06) MHz for the nitrile nitrogen. Improved values for rotational constants and centrifugal distortion constants also emerge from the present spectral analysis.     

Investigations of Sm6(Mn1-xFex)23 system

The new Sm₆(Mn_1-xFe_x)₂₃(0?x?1.0) system hasbeen synthesized and investigated in a wide temperature range by the X-ray, magnetometric and Mössbauer effect methods. The X-ray studies show that the system forms solid solutions which are isostructural with the Th₆Mn₂₃ type crystal structure throughout the entire compositional range. Both Fe-rich and Mn-rich regions of the system are magnetically ordered and are separated from each other by the non-magnetically ordered 0.22?x?0.33 region. The substitution of Fe atoms for Mn atoms in the Mn-rivh region and similarly of Mn atoms for Fe atoms in the Fe-rich region decreases both the Curie temperature and the value of the magnetic moment per molecule. The temperature dependence of the reciprocal susceptibility obeys the Néel law. The Mössbauer absorption spectra reflect wide distributions of the ⁵⁷Fe hyperfine interaction parameters, and disappearance of long range magnetic coupling of Fe atoms in the magnetically ordered x=0 to 0.22 composition range.     

SU(3) symmetry for the vector meson-nucleon interaction

When comparing data on VBB coupling constants with SU(3) one usually assumes Sakurai's idea that the ?-meson couples universally to the isovector current. In order to use this assumption one has to continue the coupling from the vector meson pole to t=0. The implications for the coupling constants depend upon how this continuation is carried out. In this paper we present arguments to expect simple continuation properties for VNN form factors defined in analogy with the Sachs electromagnetic form factors, rather than for the vector and tensor form factors. We show that in this case experimental data are consistent with SU(3), Sakurai's universality idea and with Zweig's rule. Furthermore we find $\text{F}\text{D}$ ratios close to the SU(6) prediction.     

Ordering Effects and Hyperfine Interactions in Fe–N Austenites

Using the high accurate ab-initio FLAPW method and the cluster expansion technique, interatomic N–N interactions for Fe–N austenite were calculated. The interactions were used for calculation of temperature dependence of the short range order for Fe₁₀ N austenite. For two model structures with different nitrogen distributions, the hyperfine interactions were calculated. It was revealed, that EFG might be nonzero on nuclei even for Fe atoms that do not have nitrogen atoms at the first coordination shell. This finding has to be considered for interpretation of Mössbauer spectra of austenite Fe–N.     

Mössbauer effect study of charge and spin transfer in Fe-Cr

The influence of temperature and time of annealing on hyperfine fields and isomer shifts has been studied for a range of Fe–Cr alloys containing 1–45 at% Cr. It has been revealed that up to 15at% Cr neither time nor temperature of annealing practically does affect the hyperfine parameters. For more concentrated samples, however, both temperature and time of annealing are important. In particular, the Mössbauer spectrum of Fe–45.5 at% Cr annealed at 700°C for 5 h was a single-line indicating that the sample was paramagnetic. The observed changes of the hyperfine fields and the isomer shifts have been interpreted in terms of a spin and charge trasfer, respectively.Strong linear correlations between the following quantities have been revealed: the hyperfine field H(0,0) and the isomer shift IS(0,0); the average hyperfine field $\text{H}$ and the average isomer shift $\text{IS}$; the average hyperfine field $\text{H}$ and the average number of Cr atoms in the first two coordination spheres, $\text{N}$. It has been calculated from the first two correlations that a) a change of polarization of itinerant s-like electrons of one electron is equivalent to a change of the hyperfine field of 1602 kOe, and b) on average, a unit change of s-like electron polarization is equivalent to 3277 kOe. The two constant are very close to theoretical estimations, which can be found in literature. Correlation between the hyperfine field and the isomer shift led to a conclusion that the substitution of Fe atoms by Cr ones decreases the density of spin-up electrons on average by 0.026 electrons per one Cr atom in a unit cell. These electrons are most likely trapped by Cr atoms, because the hyperfine field at neighbouring Fe nuclei decreases and the density of charge at those nuclei increases at the rate of 0.029 electrons per one Cr atom in a unit cell.Based on the results obtained, a formula describing the dependence of the average hyperfine field on Cr contents and on the heat treatment has been postulated for Fe–Cr alloys.     

The influence of CH … π interaction on coupling constants across N … H–F hydrogen bond in a substituted T-shaped configuration: a theoretical study

For studying the influence of CH?…?π interaction on coupling constants across N?…?H–F hydrogen bond in a substituted T-shaped configuration, X-benzene⊥(FH?…?pyrazine?…?HF) complexes are chosen as a working model. NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-311++G(d,p) levels. Here, correlations between energetic, geometrical and topological parameters and coupling constants are investigated. The results indicate that direct correlations exist between strength of N?…?H hydrogen bond, electron-donating power of substituents and |^2hJ_N?F|. Also, |^2hJ_N?F| increases as cooperative and synergistic energies become more negative. These behaviours are reversed for ^1hJ_N?H. Due to contradictory behaviours of FC and PSO terms, an irregular trend is observed for ¹J_H?F.     

Transferred hyperfine fields at 119Sn in Fe1−xMxSn [M≡Mn, Co and Ni]

The transferred hyperfine fields at ¹¹⁹Sn, using Mössbauer spectroscopy are reported for the hexagonal B-35 compounds with a general formula Fe_1?xM_xSn, where MMn, Co and Ni. In these compounds, Sn atoms occupy two crystallographically inequivalent sites. For FeSn the observed spectrum consists of a quadrupole doublet and a magnetic pattern corresponding to 2(d) and 2(a) sites respectively. The data have been analysed to resolve the controversy regarding hyperfine parameters. On replacing Fe by Mn atoms, additional lines appear in the higher velocity region of the Mössbauer spectrum and the intensity of the nuclear Zeeman pattern increases at the expense of quadrupole doublet. The resulting Mössbauer spectra have been analysed by taking only the nearest neighbour interactions into account. This analysis shows that on replacing each Fe atom by a Mn atom, the hyperfine field at 1(a) Sn site increases by about 40 kOe and a field of about 35 kOe is produced at the 2(d) Sn sites. Further, from the nuclear Zeeman pattern for 2(d) sites, the sign of quadropole splitting for these sites could also be determined and was found to be positive. However, the substitution of Co and Ni in place of Fe atoms results in a broad unresolved pattern suggesting that the hyperfine field at the 1(a) sites decreases and a finite field develops at the 2(d) site. The origin of transferred hyperfine fields at the two inequivalent Sn sites is discussed, the magnetic transition temperatures of these compounds have been estimated and the magnetic moments of M-atoms have been inferred.     

Interaction and arrangement of nitrogen and carbon atoms in fcc γ-iron

A Mössbauer effect measurement has been done for Fe?N, Fe?Al?C and Fe?Ni?C austenite in order to study the interaction between the interstitial atoms and their distribution among the octahedral sites of the fcc lattice, together with the influence of Al and Ni atoms. The spectra for Fe?N and Fe?Al?C austenite are decomposed into three components; one singlet γ₀, and two sets of doublet γ₁ and γ₂, with different quadrupole splittings, while no γ₂ component is found in the spectrum for Fe?Ni?C. By analyzing the component ratio in each spectrum, it is concluded that, in Fe?N and Fe?Al?C, the interaction between 2nd nearest neighboring nitrogen or carbon atoms is attractive, and is repulsive between 1st nearest for Fe?N, and that the interaction between 2nd nearest atoms is repulsive for Fe?Ni?C. By measuring the spectra of Fe?Ni?C in magnetic field, the sign of EFG for most of the γ₁ component is determined to be negative.     

Mössbauer investigation of Mn2Sb doped with Fe and Cr

The alloy systems Mn_2?xFe_xSb and Mn_1.98?xCr_xFe_0.02Sb have been investigated by Mössbauer spectroscopy of ⁵⁷Fe in the region x? 0.2.In Mn_2?xFe_xSb the spinflop transition known to exist in pure Mn₂Sb at T_t = 240 K is observed. At T_t the magnetic hyperfine field H changes from -50 to -80 kOe and the electric quadrupole interaction QS from positive to negative with increasing T. The value of ΔH at T_t can be understood in terms of dipolar contributions to H. Fe is deduced to occupy the Mn_I sites in the lattice.In Mn_1.98?xCr_xFe_0.02Sb the transition from the ferrimagnetic to the antiferromagnetic state is observed. In the antiferromagneti c state we find | H| ≈ 15 kOe.