Mössbauer studies of the surface and bulk magnetic structure of scandium-substituted Ba-M-type hexaferrites

A direct comparison of the magnetic structures of a surface layer and of the bulk of Ba-M-type hexagonal ferrites with iron ions partially replaced by Sc diamagnetic ions (BaFe_12?x Sc_xO₁₉) has been made by simultaneous Mössbauer spectroscopy with detection of gamma rays, characteristic x-ray emission, and electrons. It has been found that, if the magnetic lattice of a Ba-M-type hexagonal ferrite is weakly diluted by Sc diamagnetic ions, a ～300-nm thick macroscopic layer forms on the surface of a BaFe_11.4Sc_0.6O₁₉ crystal, in which the iron-ion magnetic moments are noncollinear with the moments in the bulk. The noncollinear magnetic structure forms in the near-surface layer of BaFe_12?x Sc_xO₁₉ crystals because the exchange interaction energy is additionally reduced by the presence of such a “defect” as the surface. This is the first observation in ferromagnetic crystals of an anisotropic surface layer whose magnetic properties, as predicted by Néel, differ from those of the bulk.     

Structure and magnetism on iron oxide clusters Fe nO m ( n = 1-5): Calculation from first principles

We have studied structural and magnetic properties in small iron oxide clusters, Fe_nO_m (n = 1-5), by means of the first-principles calculation based on the density functional theory. We have used not only the usual spin polarized scheme, but also the scheme for noncollinear magnetism to carry out efficient optimization in magnetic structure. The result of FeO_m (m = 1-4) is in good agreement with the previous work. We found the stable adduct clusters in FeO₅ and FeO₆. The bridge site of oxygen atom is more favorable in energy than any other site for the clusters of Fe_nO (n = 2-5). As increasing the number of oxygen atoms, the alignment of Fe magnetic moments changes from ferromagnetic configuration to antiferromagnetic one at Fe_nO_n (n = 2-4). Received 10 September 2002 Published online 3 July 2003     

Magnetic Properties and the Electric Field Gradients of Fe4N and Fe4C

The magnetic properties and the hyperfine interactions of Fe₄N and Fe₄C under high pressures are discussed on the basis of first-principles electronic structure calculations performed by the KKR Green's function method and its extention into a full potential scheme (FP-KKR). The results show that both Fe₄N and Fe₄C undergo a weak first order transition from high to low spin states under pressure. This transition is sensitively reflected not only by H _hf but also by EFG. The calculated Curie temperature, magnetic moments and H _hf well reproduce the experimental observations.     

Electronic structures and local magnetic moments in ferromagnetic and antiferromagnetic FexRh1−x alloys

Ground-state magnetic properties of ordered FeRh alloys are discussed by using the realistic canonical d-band model within the Hartree-Fock and coherent potential approximations. Local magnetic moments of Fe and Rh atoms in ferromagnetic and antiferromagnetic Fe_xRh_1-x alloys are computed as a function of x, the Fe concentration. Calculated results are in good agreement with the neutron-diffraction data. The band-energy calculation indicates that in Fe-rich alloys excess Fe atoms substituted on Rh sites having larger magnetic moments than Rh atoms, play an important role in the antiferromagnetic to ferromagnetic transition observed at low temperatures.     

Site preference and magnetism of Fe3−xCrxAl0.5Si0.5

In order to gain better insight into the origin of the observed differences between Fe_3−xCr_xAl and Fe_3−xCr_xSi, alloys of Fe_3−xCr_xAl_0.5Si_0.5 (x=0, 0.125, 0.250, 0.375 and 0.5) were prepared and studied by means of X-ray and neutron diffraction as well as by magnetization measurements. Electronic structure calculations of these alloys have been performed by means of TB-LMTO-ASA method. It was expected, and experimentally verified, that the presence of silicon and aluminum atoms in 1:1 proportion will result in the independence of the lattice parameter on the iron/chromium concentration. All samples have been proved to be a single phase of the DO₃-type of structure. Theoretical and experimental results indicate that chromium atoms locate preferentially in B sublattice. Cr magnetic moments are oriented antiparallel to Fe magnetic moments. Neutron measurements show a linear dependence of the magnetic moments of Fe(A,C), Fe(B) and Cr(B) as a function of Cr concentration. However the calculated total magnetic moment decreases faster with chromium content than indicated by the experiment.     

Non-collinear magnetic moments of seven-atom Cr, Mn and Fe clusters

The non-collinearity of magnetic moments of pentagonal bipyramid Cr₇, Mn₇ and Fe₇ clusters is discussed. The magnetic moments are calculated by the discrete variational non-collinear spin-density functional method. For the Cr₇ cluster, a coplanar magnetic arrangement appears at the large interatomic distance. With decreasing the interatomic distance, the coplanar arrangement changes to the parallel arrangement with a small absolute magnetic moment. For the Mn₇ cluster, the magnetic arrangement changes from coplanar to antiparallel with decreasing the interatomic distance. Also for the Fe₇ cluster, some coplanar magnetic moments appear at the interatomic distance of 2.23 ?. In these coplanar magnetic arrangements, the magnetic moment at the basal site of the pentagon rotates with a step of 144 degrees for the Cr₇ clusters and 72 degrees for the Mn₇ and Fe₇ clusters. Received 30 November 2000     

A DFT study of the electronic and magnetic properties of Fe2MnSi1−xGex alloys

We performed density functional theory (DFT) calculations to study the structural, electronic and magnetic properties of Fe₂MnSi_1−xGe_x alloys (x=0, 0.25, 0.50, 0.75, and 1.00). The lattice constant is found to increase linearly as a function of Ge concentration with a decrease in the formation energy. The total magnetic moment is found to be 3 μ_B for all alloys with the most contribution from Mn local magnetic moments. Iron atoms, however, exhibit much smaller spin moments about 10% of the bulk value. It seems that due to the proximity of Fe, magnetic moments have been induced on the sp atoms, which couple antiferromagnetically with Fe and Mn spin moments. Although, the band gap remains almost constant (0.5 eV), the spin–flip gap decreases as a function of x.     

Exchange Interactions and Transition Metal Moments in Rare-Earth Compounds

Band structure calculations have been performed on heavy rare-earths R₂Fe₁₇ compounds. The iron moments are strongly dependent on the site location and little influenced by the rare-earth partner. The Curie temperatures follow a linear trend as function of R5d band polarizations. The magneto-volume effects are well described in models where the iron moments have a rather great degree of localization. The magnetic properties of GdFe₂, at high pressures, were theoretically analysed. Both magnetic and structure transitions have been suggested, as the pressure increases.     

Structure and non-collinear magnetism of iron linear chains

Atomic structures and non-collinear magnetic moments are calculated by the first principle molecular dynamics for Fe₅ and Fe₆ linear chains with several fixed and free chain-lengths. The dimerization appears in the optimized atomic structures of all the chains. For the Fe₅, the magnetic arrangement is parallel for a large chain-length and changes to non-collinear with decreasing the chain-length. For the Fe₆, the magnetic arrangement is antiparallel in a unit of dimer for a small chain-length and changes to non-collinear with increasing the chain-length. These magnetic behaviors are simulated by a simple J₁-J₂ Heisenberg model.     

Magnetic properties of Fe<Subscript>3</Subscript>O<Subscript>4</Subscript> surface

The magnetic properties of the magnetite Fe₃O₄(110) surface have been studied by spin resolved Auger electron spectroscopy (SRAES). Experimental spin resolved Auger spectra are presented. The results of calculation of Auger lines polarization carried out on the basis of electronic state density are presented. Problems related to magnetic moments of bivalent (Fe²⁺) and trivalent (Fe³⁺) ions on the Fe₃O₄(110) surface are discussed. It is established that the deposition of a thin bismuth film on the surface results in significant growth of polarization of iron Auger peaks, which is due to additional spin-orbit scattering of electrons by bismuth atoms.     

Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface

First-principles calculations are employed to study the structural and magnetic properties of fully-relaxed cubic Fe₄N(0 0 1) surfaces with both Fe₂- and Fe₂N-termination. The results of surface stability calculations show that the (0 0 1) surface of Fe₄N is most possibly existing with Fe₂N-termination. Slab structures have more localized features in the density of states especially for the Fe₂N-terminated surface due to structure relaxation. The average magnetic moments of Fe atoms increase with increasing thickness of slabs. The calculated interlayer distances indicate that the decreases of d₁₂ and d₂₃ result in stronger hybridization and shorter bond distances between Fe2 atom in the second layer and other atoms in surface or the third layers, which lead to variation of magnetic moments with different slab thicknesses.     

Pressure-Induced Decrease in the Curie Temperature of Gd<Subscript>2</Subscript>Fe<Subscript>17</Subscript>: LSDA+U Calculations

To explain the magnetic properties of advanced ferromagnetic intermetallic compounds of the R₂Fe₁₇ (R is a rare-earth element) class, experimentalists often use the hypothesis of competition between ferromagnetic exchange and antiferromagnetic exchange between four types of the nearest iron atoms in nonequivalent lattice sites. For the rhombohedral Gd₂Fe₁₇ ferromagnet, we calculate the magnetic moments of iron and gadolinium ions, the parameters of exchange between Fe atoms, and Curie temperature T_C at a zero pressure and during hydrostatic lattice compression. The magnetic moment of the unit cell of Gd₂Fe₁₇ is shown to decrease under pressure, and this decrease is almost completely associated with a decrease in the magnetic moments of Fe rather than Gd ions, the pressure dependence of the magnetic moments of which is weaker by an order of magnitude. In contrast to the hypothesis regarding the competition of exchange interactions between different kinds of Fe atoms, the parameters of exchange between the nearest iron atoms in different crystallographic sites are found to be positive ferromagnetic (at a zero pressure and during compression), and a ferromagnetic character of interaction is shown to remain unchanged under pressure even for Fe atoms in the so-called dumbbell sites with the nearest interatomic distances. The Curie temperature T_C of Gd₂Fe₁₇ is shown to decrease with increasing pressure. The changes in the exchange parameters and the magnetic moments of Gd₂Fe₁₇ during compression are found to be mainly related to a change in the position of energy spectrum branches with respect to each other and the Fermi level ?_F rather than to a change in the overlapping of wavefunctions, which play a minor role.     

Calculation of the electronic structure and hyperfine fields for Fe1 − x Co x B and (Fe1 − x Co x )2B compounds by the Korringa-Kohn-Rostoker method

The magnetic properties of Fe_{1 ? x} Co _x B and (Fe_{1 ? x} Co _x )₂B disordered compounds were investigated using first-principles calculations of the electronic structure in the framework of the density functional theory with the Korringa-Kohn-Rostoker method. The concentration dependences of the magnetic moments and the electron density were calculated for the Fe_{1 ? x} Co _x B solid solutions. The results obtained were used to analyze in detail and to interpret the transition from a magnetic phase to a nonmagnetic phase, which was previously revealed from the experiments in the compounds under investigation. The performed analysis of the calculated hyperfine fields induced by the electronic shells at the iron and cobalt atoms in the (Fe_{1 ? x} Co _x )₂B borides made it possible to explain the experimentally observed magnetic anisotropy.     

Saturation magnetic moment at 0°K of PrY2Fe5O12 and NdY2Fe5O12 garnets

The higher saturation magnetic moment of PrY₂Fe₅O₁₂ as compared to NdY₂Fe₅O₁₂ is explained with the aid of magnetic moments obtained from Direc's theory and a definition distinguishing ionicity from valency.     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)₁₂ compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe₁₀Si₂ (R = Y, Nd) are larger than those of RFe₁₀ M ₂ (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

Magnetic behavior of amorphous Fe−Ni−Zr alloys and their response to radiation damage

The magnetic properties of two amorphous Fe?Ni?Zr alloys, Fe_89.7Ni_0.03Zr₁₀ and Fe₇₀Ni₂₀Zr₁₀, both in the “as cast” and neutron irradiated states were investigated by Mössbauer spectroscopy and dc magnetic susceptibility measurements. The upper magnetic ordering temperatures of Fe_89.7Ni_0.03Zr₁₀ are 232K and 246K for the “as cast” and irradiated samples, respectively. The magnetic ordering temperature for Fe₇₀Ni₂₀Zr₁₀ was about 478K for both the “as cast” and irradiated samples. Both compositions yield magnetic hyperfine spectra, which show a considerable relaxation effect that must be explicitly considered in the calculation of the average local Fe moments. When this is done, these values derived from Mössbauer spectra are in good agreement with the dc susceptibility values. The effects of neutron irradiation on the magnetic properties of these alloys are small.     

Temperature dependence of the intrinsic Faraday rotation of ErFeO3

The Faraday rotation of ErFeO₃ as a function of temperature was measured from ambient down to the spin reorientation region (90 to 100°K) at a wavelength of 6070 Å. The intrinsic Faraday rotation increases gradually with decreasing temperature and then drops rapidly to zero in the spin reorientation region. It is concluded that the contribution of the polarized Er³⁺ magnetic moments to the measured rotation is negligible and that the Faraday effect is due almost entirely to the magnetic moments of the Fe³⁺ ions.     

Magnetic properties of CuInSe2-(FeSe)2 solid solutions

Measurements of the magnetic characteristics of Cu_{1 ? x} In_{1 ? x} Fe_2x Se₂ solid solutions and their approximation by Langevin and Curie equations show that the properties observed in samples are the result of antiferromagnetic clusters in which magnetic moments fall to ～0.8 μ_B/atom as x rises, confirming that the antiferromagnetic interaction in the samples grows stronger.     

Temperature-induced local magnetic moments (TILMM) in monosilicides of 3d transition metals

Features of the formation of temperature-induced local magnetic moments (TILMM) and their influence on the magnetic and thermophysical characteristics of iron, cobalt, and manganese monosilicides are investigated. The results obtained for magnetic susceptibility and specific heat measurements are discussed within the framework of spin-fluctuation theory. Temperature-concentration dependences are established for the TILMM absolute value for mutual solid solutions Fe_1–xCo_xSi and Fe_1–yMn_ySi. It is shown that for a number of the alloys studied the saturation of the TILMM absolute value does not occur, while the anomalous behavior of the polytherm of their physical properties is associated with features of the band structure.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 18–23, April, 1988.