Anisotropic and large low-field magnetic entropy change in a La4/3Sr5/3Mn2O7 single crystal

We have studied the magnetocaloric effect (MCE) in a bilayered La_4/3Sr_5/3Mn₂O₇ single crystal with applied field along both ab-plane and c-direction. Due to the quasi-two-dimensional structure, the crystal exhibits a strong anisotropy in the MCE. The difference of magnetic entropy change between two crystallographic directions depends on external magnetic fields and has a maximum of 2 J/kg K. A large low-field magnetic entropy change, reaching 3.2 J/kg K for a magnetic field change of 15 kOe, is observed when the applied field is along ab-plane. This large low-field magnetic entropy change is attributed to the rapid change of magnetization in response to external magnetic fields in the easy magnetizing plane.     

Synthesis, structural and magnetic properties of the nanocomposite Fe63B23Nd7Y3Nb3Cr1 magnets

The Fe₆₃B₂₃Nd₇Y₃Nb₃Cr₁ nanocomposite magnets in the form of sheets have been prepared by copper mold casting technique. The phase evolution, crystal structure, microstructural and magnetic properties have been investigated in the as-cast and annealed states. The as-cast sheets show magnetically soft behaviors which become magnetically hard by thermal annealing. The optimal annealed microstructure was composed of nanosize soft magnetic α-Fe (19-29 nm) and hard magnetic Nd₂Fe₁₄B (45-55 nm) grains. The best hard magnetic properties such as intrinsic coercivity, _jH_c of 1119 kA/m, remanence, B_r of 0.44 T, magnetic induction to saturation magnetization ratio, M_r/M_s=0.61 and maximum energy product, (BH)_max of 55 kJ/m³ was obtained after annealing at 680 °C for 15 min. The annealing treatment above 680 °C results in non-ideal phase grains growth, which degrade the magnetic properties.     

Effects of electron correlation and spin-orbit coupling on the electronic and magnetic properties of TbCu3Mn4O12

Electronic and magnetic properties of the three magnetic-sublattice double perovskite TbCu₃Mn₄O₁₂ (TCMO) are investigated by performing first-principles density-functional theory calculations. Our electronic structure calculations show that TCMO is half-metallic and its half-metallicity can only be correctly described when the electron correlation on Tb³⁺ 4f⁸ electrons are considered. The energies of different magnetic configurations among the three magnetic sublattices are also calculated, revealing that the magnetic configuration with Mn and Cu spins in the antiparallel arrangement and with the Tb magnetic moments ferromagnetically/antiferromagnetically (FM/AFM) coupled to Cu/Mn spins (that is Tb^↓Cu₃^↓Mn₄^↑O₁₂) is the lowest energetic magnetic state, which is consistent with recent experimental results. The magnetic anisotropy is further calculated for the [1 1 1], [1 1 0], and [0 0 1] spin quantization directions. It is found that the [1 1 1]-direction is more stable than the [1 1 0]- and [0 0 1]-directions by 123 and 135 meV per formula unit, respectively, indicating a significant magnetic anisotropy. Our detailed projected partial density of states analysis finally shows that Cu and Mn are antiferromagnetically coupled by superexchange interaction and Tb is expected to interact FM with A-site Cu and AFM with B-site Mn sublattices by way of 4f-2p-3d.     

XPS and thermomagnetic characterization of the CeNi4Cr compound

The magnetic, thermodynamic and electronic structure properties are discussed for the CeNi₄Cr compound. The X-ray photoemission spectra (XPS) provide an evidence of a mixed valence behavior with the occupancy of the f states n_f=0.89 and their hybridization with the conduction electrons Δ=30 meV. These values reproduce well the magnetic susceptibility χ(T=0), which is enhanced compared to similar CeNi₄M (M=Al, B, Cu) compounds. In combination with a slightly increased electronic specific heat coefficient (up to 100 mJ mol⁻¹ K⁻²), this compound can be classified as being on the border of the heavy fermion and mixed valence behavior. Using a small magnetic field in the χ(T) measurements reveals a presence of magnetically ordered impurity phase, which is easily damped by higher fields and it is shown that the contribution of this phase is minor. The question of the dependence of the electronic specific heat coefficient on the magnetic field is also addressed and the observations agree well with theoretical predictions based on the Anderson model.     

Ab-initio pseudopotential study of electronic structure and chemisorption of oxygen on aluminium surface

Chemisorption of oxygen atom on aluminium (1 1 1), (1 1 0) and (1 0 0) surfaces is studied using ab-initio plane wave pseudopotential method based on density functional theory (DFT). Oxygen atom chemisorbed on three different high symmetry sites; top, short-bridge and hollow sites on the aluminium surfaces are examined. It has been found that the O-adatom adsorbed at the hollow site on aluminium (1 1 1), (1 1 0) and (1 0 0) plane yield energetically most stable structure. Calculation of chemisorption energies of O-adatom on aluminium surfaces shows that oxygen is most strongly bound to aluminium atoms on Al(1 1 1) plane and the calculated value of the chemisorption energy of O-adatom at the hollow site on Al(1 1 1) surface is 4.8 eV. In this work, the chemisorption energies calculated for O-adatom on Al(1 1 0) and Al(1 0 0) surfaces are reported for the first time. The electronic structures and the electronic charge density distributions of the oxygen chemisorbed aluminium surfaces are also investigated. Calculations show that for aluminium, p orbitals also contribute significantly along with the s orbitals during the bond formation with oxygen atom. Therefore, the possibilities of hybridizations lead to the strong bonding configurations.     

Effects of sulfur content and slab reheating temperature on the magnetic properties of fully processed nonoriented electrical steels

The effects of sulfur content and slab reheating temperature on the magnetic properties of four fully processed nonoriented electrical steels have been investigated. Four slabs of nonoriented electrical steels with sulfur content in the range of 0.0006–0.0126 wt% were reheated to 1100, 1200, and 1300 °C, respectively. Then, they were hot rolled and annealed at 700 °C, cold rolled at the same condition and annealed at 820 °C in the salt bath furnace for 1 min to simulate continuous annealing. The ac core loss, dc hysteresis loss, and ac and dc permeability were measured at 15 kG inductions. It was found that the amount of inclusions in the hot-rolled bands increased with increasing slab reheating temperature and increasing sulfur content in steels. After final annealing, grain sizes of cold-rolled steel sheets decreased with increasing sulfur content and increasing slab reheating temperature. The main preferred orientations in the final annealed steel sheets were (0 1 1) 〈1 0 0〉 and (1 1 1) 〈u v w〉 γ fiber texture. Steel sheets containing 0.0032 and 0.0060 wt% sulfur developed a more stronger (0 1 1)〈1 0 0〉 texture than other steel sheets. However, steel sheets containing 0.0126 wt% sulfur had the weakest (1 1 1)〈u v w〉 texture during slab reheating at temperatures higher than 1200 °C. Both ac core loss and dc hysteresis loss increased with increasing slab reheating temperature and increasing sulfur content in steel sheets. Both ac and dc permeability decreased with increasing slab reheating temperature and increasing sulfur content in steel sheets. If sulfur content decreased from 0.0060 to 0.0032 wt%, there were great improvements in ac core loss, dc hysteresis loss, and ac and dc permeability. However, eddy current loss was almost independent of the sulfur content and slab reheating temperature.     

Crystal structural, magnetic and electrical transport properties of CeKFeMoO6 double perovskite

The crystal structural, magnetic and electrical transport properties of double perovskite CeKFeMoO₆ have been investigated. The crystal structure of the compound is assigned to the monoclinic system with space group P2₁/n and its lattice parameters are a=0.55345(3) nm, b=0.56068(2) nm, c=0.78390(1) nm, β=89.874(2). The divergence between zero-field-cooling and field-cooling M-T curves demonstrates the anisotropic behavior. The Curie temperature measured from C_p-T curve is about 340 K. Isothermal magnetization curve shows that the saturation and spontaneous magnetization are 1.90 and 1.43 μ_B/f.u. at 300 K, respectively. The electrical behavior of the sample shows a semiconductor. The electrical transport behavior can be described by variable range hopping model. Large magnetoresistance, −0.88 and −0.18, can be observed under low magnetic field, 0.5 T, at low and room temperature, respectively.     

Effect of growth parameters on the structure and magnetic properties of thin polycrystalline Fe films fabricated on Si〈1 0 0〉 substrates

This paper deals with the experimental investigation of the structure and magnetic properties of thin polycrystalline Fe films. Two sets of 50 ± 2 nm thick Fe films were fabricated on Si〈1 0 0〉 substrates with native oxides in place by varying (i) the sputter pressure p_Ar and (ii) the Fe sputter power P_Fe. X-ray diffraction (XRD) study revealed that all films grew with strong 〈1 1 0〉 texture normal to the film plane. No higher order peaks were observed in any of the films studied. For both film sets, the lattice constant (a) was less than the bulk Fe lattice constant (a₀ = 2.866 Å), which suggested the existence of compressive strain in all films. Two regions of homogeneous strain were observed over the range of p_Ar studied. Magneto-optical Kerr effect (MOKE) measurements showed that all films exhibited magnetically isotropic behaviour. The magnetic properties were observed to be influenced strongly by p_Ar. The film grown at p_Ar = 4 μbar was the most softest (H_s = 100 ± 8 kA m⁻¹, M_r/M_s = 0.87 ± 0.02) film among all the films studied. The magnetic properties were found to be independent of P_Fe. The effective saturation magnetostriction constant λ_eff determined (using the Villari method) was positive (4 ± 1 ppm) and observed to vary within the calculated error.     

Influence of the nitrogen contents on the permeability characteristics and soft magnetic properties of FeHfN films

High permeability magnetic films can enhance the inductance of thin-film inductors in DC-DC converters. In order to obtain high permeability, the uniaxial anisotropy and coercivity should be as low as possible. This study employed dc reactive magnetron sputtering to fabricate nanocrystalline FeHfN thin films. The influence of the nitrogen flow on the composition, microstructure, and permeability characteristics, as well as magnetic properties was investigated. Increasing the nitrogen content can alter FeHfN films from amorphous-like to crystalline phases. The magnetic properties and permeability depend on variations in the microstructure. With the optimum N₂/Ar flow ratio of 4.8% (N₂ flow: 1.2 sccm), low anisotropy (H_K = 18 Oe), low coercivity (H_C = 1.1 Oe) and high permeability (μ′ > 600 at 50 MHz) were obtained for fabrication of a nanocrystalline FeHfN film with a thickness of around 700 nm. Such as-fabricated FeHfN films with a permeability of over 600 should be a promising candidate for high-permeability ferromagnetic material applications.     

Magnetic losses at high flux densities in nonoriented Fe–Si alloys

We present and discuss power loss measurements performed in Fe–(3.5 wt%)Si nonoriented laminations up to very high flux densities. The results are obtained on disk samples using a 1D/2D single-sheet tester, where the fieldmetric and the thermometric methods are applied upon overlapping polarization ranges. The power loss in the highest polarization regimes (e.g. J_p>1.8 T) is measured, in particular, by the rate of rise of temperature method, both under controlled and uncontrolled flux density waveform, the latter case emulating the conditions met in practical unsophisticated experiments. Lack of control at such extreme J_p levels is conducive to strong flux distortion, but the correspondingly measured loss figure can eventually be converted to the one pertaining to sinusoidal induction at the same J_p values. This is demonstrated as a specific application of the statistical theory of magnetic losses, where the usual formulation for the energy losses in magnetic sheets under distorted induction is exploited in reverse fashion.     

Non-collinear magnetisation of V clusters supported on a Cu (1 1 1) surface: Theory

Magnetic properties and electronic structure of V clusters supported on a Cu (1 1 1) substrate, have been calculated from a first principles method. We observe in general non-collinear magnetic structures that are the result of antiferromagnetic interactions on a frustrated lattice. The values of the magnetic moments range from ∼0 to 2.7 μ_B/atom, depending on cluster geometry.     

Theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure

The tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation is used to calculate structural, electronic and magnetic properties of GdN under pressure. Both nonmagnetic (NM) and magnetic calculations are performed. The structural and magnetic stabilities are determined from the total energy calculations. The magnetic to ferromagnetic (FM) transition is not calculated. Magnetically, GdN is stable in the FM state, while its ambient structure is found to be stable in the NaCl-type (B₁) structure. We predict NaCl-type to CsCl-type structure phase transition in GdN at a pressure of 30.4 GPa. In a complete spin of FM GdN the electronic band picture of one spin shows metallic, while the other spin shows its semiconducting behavior, resulting in half-metallic behavior at both ambient and high pressures. We have, therefore, calculated electronic band structures, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments for GdN in the B₁ and B₂ phases. The magnetic moment, equilibrium lattice parameter and bulk modulus is calculated to be 6.99 μ_B, 4.935 Å and 192.13 GPa, respectively, which are in good agreement with the experimental results.     

Study of crystal-field excitations and Raman active phonons in o-DyMnO3

In DyMnO₃ orthorhombic single crystals, the weak Raman active phonon softening below T=100 K is correlated with the study of infrared active Dy³⁺ CF excitations as a function of temperature and under applied magnetic field. We detect five H_13/2 CF transitions that we predict with appropriate CF Hamiltonian and we confirm that the magnetic easy axis lies in the ab plane. While the CF energy level shifts below T=100 K reflect different displacements of the oxygen ions that contribute to the phonon softening, lifting of the ground state Kramers doublet degeneracy (∼30 cm⁻¹) is observed below T_N=39 K due to the anisotropic Mn³⁺−Dy³⁺ interaction, which could be responsible for the stability of the bc-cycloid ferroelectric phase.     

Structural, magnetic and electronic transport properties of MnxGe1−x/Ge(0 0 1) films grown by MBE at 350 °C

We report on the structural, magnetic and electronic transport properties of thin Mn_xGe_1−x films grown at 350 °C. Isolated Mn₅Ge₃ nanoclusters, about 100 nm in size, were formed at the top surface of the film, dominating the magnetic properties of the whole film. Electronic transport properties show Mn doping effect indicating the presence of substitutional Mn ions dispersed in the Ge host, contributing to the formation of a Mn_xGe_1−x diluted phase. Electrical behaviour indicates a saturation effect with the raise of the nominal Mn concentration in the film, above x ≅ 0.03.     

Electronic and magnetic properties of layered LnFePO (Ln=La and Ce)

Effects of the replacement of La with Ce on the electronic and magnetic properties of a layered superconductor LaFePO (T_c=∼5 K) were studied. Polycrystalline samples of CeFePO, prepared by a solid-state reaction, showed metallic conduction down to 2 K without exhibiting superconducting transition, although the resistivity decreased largely at temperatures below 30 K. Further, they showed an apparent positive magnetoresistance (MR) below ∼2 K, superposed on a negative MR. Temperature dependence of magnetic susceptibility is decomposed to a temperature-sensitive Curie-Weiss component presumably due to the Ce³⁺ ions with a magnetic moment of 1.98μ_B and a less temperature-sensitive component attributable to itinerant electrons. The magnetic interaction between Ce³⁺ ions and itinerant electrons in CeFePO likely suppresses the superconducting transition observed in LaFePO.     

Control of mixed protonic and electronic conductivity by mixing rare-earth ortho-borates

In order to develop mixed protonic and electronic conductors, we proposed a novel concept for material design that enables to control partial conductivities by fabricating solid solutions of protonic and electronic conductors. In this work, Sr-doped LaBO₃ and Sr-doped CeBO₃ were chosen as model compounds conducting protons and electron holes, respectively. Solid solutions of the above borates, Sr-doped La_1 − xCe_xBO₃, were prepared, and their electrical conductivities were investigated in 8.5 × 10²-4.2 × 10³ Pa of p(H₂O) and 1.0 × 10-1.0 × 10⁵ Pa of p(H₂) at 1073 K. From the experimental results of the gas partial pressure dependences of the conductivities, major charge carrier species were identified as a function of x. It was found that proton was the major charge carrier when x < 0.2 while the contribution of the electron hole conduction became remarkable as x increased above 0.2. The contribution of the electron hole conduction can be interpreted by the percolation model.     

Mixing and magnetic properties of surface alloys: The role of the substrate

In this paper, we have performed ab initio density functional theory calculations to compare the miscibility and magnetic properties of two-dimensional binary surface alloys of the form M_xN_1−x (M = Fe or Co; N = Pt, Au, Ag, Cd or Pb) on two different substrates - Rh(1 1 1) and Ru(0 0 0 1). The trends in miscibility for the two substrates are found to be strikingly similar. The magnetic moments show qualitatively similar behavior, but their magnitudes differ: surface alloys on Rh(1 1 1) have larger magnetic moments than on Ru(0 0 0 1). We infer that strain plays the determining role in stabilizing these two-dimensional alloys, whereas the differences in magnetic moments can be ultimately attributed to the different number of d-electrons in Rh and Ru.     

First-principles study of the electron transport through conjugated molecular wires with different carbon backbones

The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab initio quantum-mechanical calculations of the electron transport properties of polyacetylene, polythiophene, poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene) molecules sandwiched between two gold electrodes. The results demonstrate that the conjugation path has a profound effect on the electron transport property of the molecular wires. Among the five molecular wires, polyacetylene is the most conductive one. The conductivities of the five molecular wires decrease with an order of polyacetylene > polythiophene > poly(phenylene vinylene) > poly(p-phenylene ethynylene) > poly(p-phenylene). The conductivities of polyacetylene and polythiophene are much higher than those of poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene). The difference of electron transport behaviors of these molecular wires are analyzed in terms of the electronic structures, the transmission spectra, and the spatial distributions of molecular orbitals.     

On the preparation and electronic properties of clean W(1 1 0) surfaces

We have studied the influence of oxygen pressure during the cyclic annealing used for the cleaning of W(1 1 0) surfaces. For this purpose the surface morphology and electronic properties are measured by means of scanning tunneling microscopy (STM) and spectroscopy (STS), respectively. It is found that the surfaces with impurity atom densities as low as 2 × 10⁻³ can be obtained by gradually reducing the oxygen pressure between subsequent annealing cycles down to about 2 × 10⁻⁸ mbar in the final cycle. Only on the clean surface a bias-dependent spatial modulation of the local density of states (LDOS) is observed at step edges and around impurity sites by STS. In addition, we find a pronounced peak in the occupied states. In combination with density functional theory calculations these features can be traced back to a dispersive p_z-d_xz-type surface resonance band and the lower band edge of a surface state, respectively.