Multiple scattering approach to Co K-edge XMCD and XANES spectra in Gd–Co alloys

We have measured and analyzed Co K-edge X-ray absorption near edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) near edge spectra in crystalline and amorphous GdCo₂ alloys. We have used a semi-relativistic full multiple scattering approach to the analyses of the XMCD spectra. A general formula is obtained which is applicable to randomly oriented systems in space. Useful information is obtained on both the electronic and geometric structure around a Co atom. The difference in XANES and XMCD spectra between crystalline and amorphous GdCo₂ is well explained by models referring to the anomalous X-ray scattering result, where three Gd atoms in the second shell are removed away. The calculated XANES are not so sensitive to the electronic structure, whereas the calculated XMCD spectra are rather sensitive to the spin polarization on Co atoms. The result shows that the spin polarization on Co atoms in GdCo₂ alloys is smaller than that in Co metals.     

Element selective X-ray magnetic circular and linear dichroisms in ferrimagnetic yttrium iron garnet films

X-ray magnetic circular dichroism (XMCD) was used to probe the existence of induced magnetic moments in yttrium iron garnet (YIG) films in which yttrium is partly substituted with lanthanum, lutetium or bismuth. Spin polarization of the 4d states of yttrium and of the 5d states of lanthanum or lutetium was clearly demonstrated. Angular momentum resolved d-DOS of yttrium and lanthanun was shown to be split by the crystal field, the two resolved substructures having opposite magnetic polarization. The existence of a weak orbital moment involving the 6p states of bismuth was definitely established with the detection of a small XMCD signal at the Bi M₁-edge. Difference spectra also enhanced the visibility of subtle changes in the Fe K-edge XMCD spectra of YIG and {Y, Bi}IG films. Weak natural X-ray linear dichroism signatures were systematically observed with all iron garnet films and with a bulk YIG single crystal cut parallel to the (1 1 1) plane: this proved that, at room temperature, the crystal cannot satisfy all requirements of perfect cubic symmetry (space group: ), crystal distortions preserving at best trigonal symmetry ( or R3m). For the first time, a very weak X-ray magnetic linear dichroism (XMLD) was also measured in the iron K-edge pre-peak of YIG and revealed the presence of a tiny electric quadrupole moment in the ground-state charge distribution of iron atoms. Band-structure calculations carried out with fully relativistic LMTO-LSDA methods support our interpretation that ferrimagnetically coupled spins at the iron sites induce a spin polarization of the yttrium d-DOS and reproduce the observed crystal field splitting of the XMCD signal.     

Effect of a finite conduction-band width on XMCD spectra at the L2,3 absorption edges of mixed-valence Ce and Yb compounds in high magnetic fields

Effect of a finite conduction-band width is studied in detail on the spectra of X-ray absorption spectroscopy (XAS) and its X-ray magnetic circular dichroism (XMCD) at the L_2,3 absorption edges of mixed valence Ce and Yb compounds in high magnetic fields. Calculations are made with an extended single impurity Anderson model and within the leading term approximation in the 1/N_f expansion method, where N_f is the degeneracy of the 4f states. It is shown that a model with a vanishing conduction-band width is applicable, as an approximation method, to the calculation of XAS and XMCD spectra for realistic systems with a finite conduction-band width, if the values of the 4f level and the hybridization strength are renormalized appropriately. This justifies the previous calculations on general features of high-magnetic-field XAS and XMCD spectra with zero conduction-band width. At the same time, it is also shown that for more realistic calculations of high-magnetic-field XMCD spectra of some specific mixed-valence Ce and Yb compounds, the present theory with a finite conduction-band width is more appropriate.     

XMCD study of the local magnetic and structural properties of microcrystalline NdFeB-based alloys

X-ray Magnetic Circular Dichroism (XMCD) technique was used to investigate local magnetic properties of microcrystalline Nd_10.4Zr_4.0Fe_79.2B_6.4 samples, oriented along either easy or hard magnetization direction. The Nd L _2,3 and Fe K edge XMCD spectra were measured at room temperature under a magnetic field of T. A very strong dependence of XMCD spectra on the sample orientation has been observed at the NdL _2,3-edges, whereas the Fe K-edge XMCD spectra are found to be practically isotropic. This result indicates that magnetic anisotropy of NdFeB-based alloys originates from the Nd sublattice. In addition, element selective magnetization curves have been recorded by measuring the intensity of XMCD signals as a function of an applied magnetic field up to T. To find a correlation between local and macroscopic magnetic properties of studied samples we compared these data with magnetization curves, measured by vibrating sample magnetometer up to T. Results are important for understanding the origin of high-coercivity state in NdFeB-based intermetallic compounds.     

X-ray detected magnetic resonance at the Fe K-edge in YIG: Forced precession of magnetically polarized orbital components

X-ray detected magnetic resonance (XDMR) has been measured for the first time on exciting the Fe K-edge in a high-quality yttrium iron garnet film epitaxially grown on a gadolinium gallium garnet substrate. This challenging experiment required resonant pumping of yttrium iron garnet at high microwave power, i.e., in the foldover regime. X-ray magnetic circular dichroism (XMCD) was used to probe the change in the longitudinal component of the magnetization M _Z induced by the precession of magnetic moments located at the iron sites. Since XMCD at the Fe K-edge refers mostly to the equilibrium contribution of magnetically polarized 4p orbital components, XDMR at the Fe K-edge should reflect the precessional dynamics of the latter orbital moments. From the measured precession angle, we show that there is no dynamical quenching of the polarized orbital components at the iron sites in yttrium iron garnet.     

Effect of Nitrogenation and Hydrogenation on the Magnetic Properties and Structure of the Sm<Subscript>2</Subscript>Fe<Subscript>17</Subscript> Alloy: Analysis of XMCD Data

Changes in the local magnetic and structural properties of Sm₂Fe₁₇ alloys at nitrogenation and hydrogenation of samples have been studied by the X-ray magnetic circular dichroism (XMCD) technique at the Fe K absorption edge and Sm L₃ absorption edge using synchrotron radiation. The results have been discussed in comparison with X-ray diffraction data and macroscopic vibration magnetometry measurements. The observed changes in XMCD spectra indicate a noticeable effect of nitrogenation on the local magnetic properties of sublattices of both iron and samarium, whereas hydrogenation of samples makes a small effect. The mentioned effects have been analyzed and discussed in terms of the effect of nitrogen (N) and hydrogen (H) interstitial atoms on Sm 5d and Fe 4p electronic states. The effect of nitrogenation is larger than the effect of hydrogenation because the volume expansion of the crystal lattice of initial Sm₂Fe₁₇ in the case of nitrogenation is larger than that in the case of hydrogenation. The studied local magnetization curves for samarium and iron sublattices in magnetic fields up to 17 T also indicate a strong increase in the magnetocrystalline anisotropy at nitrogenation.     

Neuropsychological constraints to human data production on a global scale

High-magnetic-field X-ray absorption spectra (XAS) and its X-ray magnetic circular dichroism (XMCD) at the Yb L_2, 3 edges of YbInCu₄ are calculated around the field-induced valence transition at about 30 T. The calculations are made by using a new theoretical framework with an extended single impurity Anderson model (SIAM) developed recently by the present author. Two parameters in SIAM, the 4f level and the hybridization strength, are taken as different values in low- and high-magnetic-field phases of the field-induced valence transition. The calculated results are compared with recent experimental data measured by Matsuda et al. by utilizing a miniature pulsed magnet up to 40 T. The field-dependence of the calculated XMCD spectra is explained in detail on the basis of the field-dependence of the Yb 4f wavefunctions in the ground state. Some possibilities are discussed on the negative XMCD signal observed experimentally at the L₂ edge.     

The n-n S-wave scattering length from the neutron spectra of the reaction π− +d → 2n+γ

We present a measurement of the neutron-neutron S-wave scattering length, a_nn, from an analysis of the neutron energy and angular spectra for the reaction d(π^?, γ)2n. This reaction provides the unique advantage that while all three final-state particles are experimentally detectable, only the neutrons are strongly interacting. The data are analyzed using the treatment of this reaction given by Bander, taking the effects of experimental resolution into account with Monte Carlo techniques. Two independent analyses of 4200 events yield a_nn = ?16.7 ±1.3 fm assuming r_nn = 2.65 fm. This value is in good agreement with calculations of a_nn which assume charge symmetry of the nuclear components of p-p and n-n interactions.     

Structural, magnetic and electronic structure studies of Mn doped TiO2 thin films

We report structural, magnetic and electronic structure study of Mn doped TiO₂ thin films grown using pulsed laser deposition method. The films were characterized using X-ray diffraction (XRD), dc magnetization, X-ray magnetic circular dichroism (XMCD) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. XRD results indicate that films exhibit single phase nature with rutile structure and exclude the secondary phase related to Mn metal cluster or any oxide phase of Mn. Magnetization studies reveal that both the films (3% and 5% Mn doped TiO₂) exhibit room temperature ferromagnetism and saturation magnetization increases with increase in concentration of Mn doping. The spectral features of XMCD at Mn L_3,2 edge show that Mn²⁺ ions contribute to the ferromagnetism. NEXAFS spectra measured at O K edge show a strong hybridization between Mn, Ti 3d and O 2p orbitals. NEXAFS spectra measured at Mn and Ti L_3,2 edge show that Mn exist in +2 valence state, whereas, Ti is in +4 state in Mn doped TiO₂ films.     

X-ray detected magnetic resonance of YIG thin films in the nonlinear regime of spin waves

We discuss the information content of element/edge resolved X-ray detected magnetic resonance (XDMR) experiments carried out on yttrium iron garnet (YIG) thin films. Starting with a phenomenological approach, it is shown that the photoionisation of deep atomic core levels by circularly polarized X-rays can be used to probe the precession dynamics of spin or orbital magnetization components in empty final states of proper symmetry. Crude estimates of the opening angle of the uniform precession mode were tentatively deduced from the ratio of the XDMR and XMCD absorption cross-sections either at the iron or yttrium absorbing sites. The implications of the most recent experimental results collected at the ESRF are analyzed, keeping in mind that: (i) the Fe K-edge XDMR signal is largely dominated by the precession of orbital magnetization components at the tetrahedral iron sites; (ii) the Y L-edges XDMR signal essentially describes the precession of induced spin magnetization involving the 4d states of yttrium. In the magnetostatic regime, we produce clear experimental evidence of collective excitations of orbital magnetization waves, especially under high pumping power. Several coupling mechanisms could explain our observations, starting with pseudo-dipolar interactions in ferromagnetic systems. In ferrimagnetic systems in which orbital degeneracy and orbital ordering make the excitation of orbitons possible, one may envisage additional modes of excitation or relaxation of orbital magnetization waves. This interpretation looks fully consistent with the results of band structure calculations carried out recently on YIG with fully relativistic LMTO-LSDA methods.     

Local surrounding of vanadium atoms in CuCr1 − x V x S2: X-ray absorption spectroscopy analysis

In the present work local surrounding of vanadium atoms in layered copper-chromium disulfides CuCr_{1 ? x} V _x S₂ is investigated using high-resolution X-ray absorption spectroscopy above vanadium K-edge. Based on experimental and theoretically simulated spectra comparison it is shown that vanadium atoms replace chromium ones even at high concentrations of vanadium and that they are in 3+ oxidation state.     

The anisotropy of X-ray emission spectra for 2H-MoS2 single crystals

The angular dependence of the polarised X-ray S Kβ₁ and Mo Lβ_{2, 15} spectra of single-crystal 2H-MoS₂ has been studied. A discussion of the experimental data obtained is performed on the basis of a local symmetry analysis of atoms.     

On the relation between the normal fluid density and the one particle Green function for Bose fluids

The normal fluid density is defined through the moment of inertia of a cylinder rotating about its axis, in the limit of infinitesimal angular velocity. The angular momentum may be calculated from the one particle Green function, and this leads to the relation between ?_n and the Green function.We then consider an ensemble in which the fluid is constrained to irrotational flow. For statistical states which are “locally gauge invariant” we show that ρ_n, as defined previously, is identical to the full density. This demonstrates the connection between superfluidity and the breaking of local gauge symmetry.Finally, we apply the result to the gas of non-interacting quasi-particles and the fully interacting Bose fluid in the limit of very low temperatures. In both cases we reproduce the Landau expression for ρ_n in terms of the quasiparticle occupation numbers, and derive the well-known result for real superfluid helium that ρ_n ～ T⁴ as T→0.     

Crystal field effect on X-ray magnetic circular dichroism spectra at the L<Subscript>2,3</Subscript> absorption edges of mixed-valence Ce and Yb compounds in high magnetic fields

A theoretical study is presented, with an extended single impurity Anderson model, for the crystal field effect on the X-ray magnetic circular dichroism (XMCD) spectra at L_2,3 edges of mixed-valence Ce and Yb compounds in high magnetic fields. The crystal field acting on the 4f electrons is assumed to have cubic symmetry. Due to the competition among the effects of crystal field, mixed valency, and external magnetic field, the magnetic-field-dependence of XMCD spectra exhibits a variety of features; for instance, the branching ratio, R(L₂/L₃), of L₂ and L₃ XMCD intensities of Ce compounds can take R(L₂/L₃) > 1.0 and <1.0, and that of Yb compounds can take R(L₂/L₃) > 0 and <0. It is shown that the magnetic-field-dependence of the total XMCD intensity I(L₂ + L₃) is proportional to the magnetization curve, but that of R(L₂/L₃) gives more precise information on the ground state wavefunction in magnetic fields. A new and useful method to correlate the XMCD spectra, the 4f magnetization and the ground state wavefunction is proposed and used to discuss the relation between I(L₂ + L₃) and the magnetization curve and that between R(L₂/L₃) and the ground state wavefunction.     

Comparing inverse photoemission and X-ray absorption spectroscopies

The comparison of inverse photoemission with X-ray absorption spectra is possible. We discuss some of the similarities and differences that must be considered in both techniques. Two examples of such comparison are given: the NiMnSb half-Heusler alloy and the La_0.65Pb_0.35MnO₃ perovskite. We briefly present the dipole and symmetry selection rules which can be used for the interpretation of inverse photoemission as well as the absorption spectra. Due to the symmetry constraints imposed by the initial state, the selection rules in inverse photoemission are more restrictive than in the case of X-ray absorption.     

XAFS spectra from X-ray fluorescence Kβ line using conventional energy-discriminating detector

X-ray fluorescence spectra of copper (Cu) metal, copper monoxide (CuO), and potassium chromate (K₂CrO₄) were recorded as a function of incident X-ray energy near the Cu K-edge and chromium (Cr) K-edge, respectively, using a conventional silicon drift detector. The spectra contained components due to elastic, inelastic, and multiple scattering, in addition to the Kα and Kβ lines. Cu and Cr K-edge X-ray absorption fine structure (XAFS) spectra of Cu, CuO, and K₂CrO₄ were obtained by an intensity analysis of the Kα and Kβ lines. The intensity of the Kβ line for the different incident photon energies was obtained by numerically removing the additional scattering components using the MUSCAT program. These spectra exhibited a jump near the K absorption edges, which reproduced the spectral features obtained in transmission mode for both Cu, CuO, and K₂CrO₄. A chemical shift was also clearly identified in the X-ray absorption near edges structure using the X-ray fluorescence Kβ line. In addition, the Cr K-edge extended XAFS spectrum of K₂CrO₄ was clearly observed using the Cr Kβ fluorescent line. The XAFS measurements on the Kα and Kβ lines are possible, and they carry equally valuable information.     

Ru L2,3 XANES theoretical simulation with DFT: A test of the core-hole treatment

Density functional theory (DFT)-based relativistic calculations were performed to model the Ru L-edge X-ray absorption near edge structure (XANES) spectra of the hexaammineruthenium complex [Ru(NH₃)₆]³⁺ and “blue dimer” water oxidation catalyst, cis,cis- [(bpy)₂(H₂O)Ru^IIIORu^III(OH₂)(bpy)₂]⁴⁺ (bpy is 2,2-bipyridine). Two computational approaches were compared: simulations without the core-hole and by modeling of the core-hole within the Z+1 approximation. Good agreement between calculated and experimental XANES spectra is achieved without including the core-hole. Simulations with algorithms beyond the Z+1 approximation were only possible in a framework of the scalar relativistic treatment. Time-dependent DFT (TD-DFT) was used to compute the Ru L-edge spectrum for [Ru(NH₃)₆]³⁺ model compound. Three different core-hole treatments were compared in a real-space full multiple scattering XANES modeling within the Green function formalism (implemented in the FEFF9.5 package) for the [Ru(Mebimpy)(bpm)(H₂O)]²⁺ complex. The latter approaches worked well in cases where spin–orbit treatment of relativistic effects is not required.     

X-ray absorption investigation of some high oxidation states of six-co-ordinated iron in oxides of perovskite or K2NiF4-type structures

Synchrotron radiation has been used to investigate the X-ray absorption properties (Fe K-edge and EXAFS) of oxides containing iron with a high oxidation state (+3, +4, +5) in regular (O_h) or distorted (D_4h) octahedral co-ordination. It is shown that the usual monotonic variation of the edge energy with oxidation state depends closely on the electrical properties of the material and on the symmetry of the iron site. Moreover, the main absorption line is split when the symmetry of the iron site is lowered from O_h, to D_4h. New evidence is thus given that X-ray absorption spectroscopy can provide useful information about the absorbing atom site: it could be used in principle to point out certain types of distortions of the first shell of neighbors around the absorbing atom. A full EXAFS analysis of this shell and XANES (X-ray absorption near edge structure) data are also reported and discussed.     

Nuclear fragmentation processes in the 20Ne + 27Al system at 30 MeV/A

Inclusive energy spectra and angular distributions of Z ≦ 9 fragments from the Ne + AI reaction have been measured at 30 MeV/A. The spectra present three components. The high-energy component has a reduced momentum width σ₀ of approximately 65 MeV/c, which is lower than the values observed in reactions induced by relativistic heavy ions. Conversely, for the low-energy component, the results are rather similar to high-energy heavy-ion data.     

Sums of products of Coulomb wave function over degenerate states

The sums of products of Coulomb wave function over degenerate states are expressed in terms of quadratic forms that depend on the wave function of only one state with zero orbital angular momentum l = m = 0. These sums are encountered in many fields in the physics of atoms and molecules, for example, in investigations of the perturbation of degenerate atomic energy levels of a small potential well, a delta-function potential. The sums were found in an investigation of the limit of the Coulomb Green’s function G(r, r′, E), where the energy parameter E approaches an atomic energy level: E → E _n , E _n = ?Z ²/2n ². The Green’s function found by L. Hostler and R. Pratt in 1963 was used. The result obtained is a consequence of the degeneracy of the Coulomb energy levels, which in turn is due to the four-dimensional symmetry of the Coulomb problem.