Half-metallicity in Rh-doped TiO<Subscript>2</Subscript> from ab initio calculations

First-principles calculations based on density functional theory (DFT) are performed to study the electronic structures and magnetic properties of Rh-doped TiO₂ crystals. The hybridization between Rh-4d and O-2p results in Rh becoming ferromagnetic with a magnetic moment of about 1.0 μ _B per supercell. The Rh-doped TiO₂ system exhibits half-metallic ferromagnetism based both DFT and DFT + U. The strong ferromagnetic couplings between local magnetic moments can be attributed to both the p-d hybridization and double-exchange mechanisms, as well as superexchange interaction. These results suggest an alternative approach to achieve promising dilute magnetic semiconductors by doping non-magnetic transition metals in a TiO₂ host.     

Antiferromagnetic interactions in Er-doped SnO<Subscript>2</Subscript> DMS nanoparticles

Diluted magnetic semiconductor (DMS) nanoparticles of Sn_1−x Er _x O₂ (x = 0.0, 0.02, 0.04, and 0.1) were prepared by sol–gel method. The X-ray diffraction patterns showed SnO₂ rutile structure for all samples with no impurity peaks. The decrease in crystallite size with Er concentration was confirmed from TEM measurements (from 12 to 4 nm). The UV–Visible absorption spectra of Er-doped SnO₂ nanoparticles showed blue shift in band gap compared to undoped SnO₂. The electron spin resonance analysis of Er-doped SnO₂ nanoparticles indicate Er³⁺ in a rutile lattice and also decrease in intensity with Er concentration above x = 0.02. Temperature-dependent magnetization studies and the inverse susceptibility curves indicated increased antiferromagnetic interaction with Er concentration.     

Magnetic properties of nanoparticle La<Subscript>0.7</Subscript>Ca<Subscript>0.3</Subscript>MnO<Subscript>3</Subscript> under applied hydrostatic pressure

Pressure effects on magnetic properties of two La_0.7Ca_0.3MnO₃ nanoparticle samples with different mean particle sizes were investigated. Both the samples were prepared by the glycine-nitrate method: sample S—as-prepared (10 nm), and sample S₉₀₀—subsequently annealed at 900 °C for 2 h (50 nm). Magnetization measurements revealed remarkable differences in magnetic properties with the applied pressure up to 0.75 GPa: (i) for S sample, both transition temperatures, para-to-ferromagnetic T _C = 120 K and spin-glass-like transition T _f = 102 K, decrease with the pressure with the respective pressure coefficients dT _C/dP = −2.9 K/GPa and dT _f/dP = −4.4 K/GPa; (ii) for S₉₀₀ sample, para-to-ferromagnetic transition temperature T _C = 261 K increases with pressure with the pressure coefficient dT _C/dP = 14.8 K/GPa. At the same time, saturation magnetization M _S recorded at 10 K decreases/increases with pressure for S/S₉₀₀ sample, respectively. Explanation of these unusual pressure effects on the magnetism of sample S is proposed within the scenario of the combined contributions of two types of disorders present in the system: surface disorder introduced by the particle shell, and structural disorder of the particle core caused by the prominent Jahn–Teller distortion. Both disorders tend to vanish with the annealing of the system (i.e., with the nanoparticle growth), and so the behavior of the sample S₉₀₀ is similar to that previously observed for the bulk counterpart.     

Pressure-induced metamagnetic transition in the Cd<Subscript>0.7</Subscript>Mn<Subscript>0.3</Subscript>GeAs<Subscript>2</Subscript> ferromagnetic semiconductor

The magnetic susceptibility χ/χ₀ and the longitudinal Δρ _zz /ρ₀ and transverse Δρ _xx /ρ₀ magnetoresistances have been measured as functions of the hydrostatic pressure P ≤ 7 GPa at room temperature in the high-temperature ferromagnetic semiconductor Cd_0.7Mn_0.3GeAs₂ with a chalcopyrite structure and the Curie temperature T _c = 355 K. A pressure-induced metamagnetic transition from the low-magnetization state to the high-magnetization state has been observed in Cd_0.7Mn_0.3GeAs₂ near the magnetic ordering temperature. This transition is accompanied by the hysteresis of the magnetic susceptibility and magnetoresistance.     

Influence of the interplay between helicoidal magnetic ordering and superconductivity on the differential conductance in HoNi<Subscript>2</Subscript>B<Subscript>2</Subscript>C/Ag junctions

The point contact spectra of magnetic superconductor HoNi₂B₂C/Ag-based junctions is analysed in the framework of Blonder-Tinkham-Klapwijk (BTK) theory. The anomalous behavior in the dI/dV curves above the Neel temperature(T _N ∼ 5 K) is attempted to be explained by the partial suppression of superconducting gap parameter of the prevailing helical incommensurate structure     

Electronic structure and half-metallic property of Si<Subscript>3</Subscript>CaC<Subscript>4</Subscript>

The electronic structures and magnetic properties of Si₃CaC₄ in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (DFT). The calculations predict stable ferromagnetic ground state in Si₃CaC₄, resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 μ _B per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show half-metallic (HM) ferromagnetic property for Si₃CaC₄. The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si₃CaC₄ can be explained by the hole-mediated double exchange mechanism. The sensitivity of half-metallicity of Si₃CaC₄ as a function of lattice constant is also discussed, and the half-metallicity can be kept in a wider lattice constant range.     

Anomalous hall effect in HoB<Subscript>12</Subscript>

Within a wide temperature range of 1.8–300 K, the Hall effect in holmium dodecaboride is investigated. The measurements of the angular dependences of the Hall resistance ρ_H(φ, T, H) for HoB₁₂ performed in a high magnetic field up to 80 kOe at helium and intermediate temperatures made it possible to separate the normal and anomalous contributions to the Hall effect. Analysis of the anomalous component behavior in the paramagnetic and Néel phases suggests the appearance of the 5d-state magnetic polarization (the spin polaron effect) and makes it possible to compare the revealed features of the Hall coefficient R _H(T, H) with the H-T magnetic phase diagram of HoB₁₂.     

Conditions favoring the polar weak ferromagnetic state in BiFeO<Subscript>3</Subscript>-type multiferroics

The crystal structure and magnetic properties of Bi_{1 − x} A _x FeO_{3 − x/2} (A = Ca, Sr, Pb, Ba), Bi_{1 − x} A _x (Fe_{1 − x} Ti _x )O₃, and Bi_{1 − x} A _x (Fe_{1 − x/2}Nb _x/2)O₃ solid solutions have been studied. It is shown that the homogeneous polar weak ferromagnetic state occurs in the vicinity of a morphotropic phase boundary in the systems where dopant ions lead to the reduction of the unit cell volume in the polar phase. In the case of A = Ca, the non-polar phase also exhibits weak ferromagnetism and the spontaneous magnetizations in the polar and nonpolar phases differ only slightly.     

Quantum oscillations of the resistivity and hall coefficient and the quantum limit in Bi<Subscript>0.93</Subscript>Sb<Subscript>0.07</Subscript> alloys in a magnetic field along the trigonal axis

The dependences of the electrical resistivity ρ and the Hall coefficient R on the magnetic field have been measured for single-crystal samples of the n-Bi_0.93Sb_0.07 semiconductor alloys with electron concentrations in the range 1 × 10¹⁶ cm⁻³ < n < 2 × 10¹⁸ cm⁻³. It has been found that the measured dependences exhibit Shubnikov-de Haas quantum oscillations. The magnetic fields corresponding to the maxima of the quantum oscillations of the electrical resistivity are in good agreement with the calculated values of the magnetic fields in which the Landau quantum level with the number N intersects the Fermi level. The quantum oscillations of the Hall coefficient with small numbers are characterized by a significant spin splitting. In a magnetic field directed along the trigonal axis, the quantum oscillations of the resistivity ρ and the Hall coefficient R are associated with electrons of the three-valley semiconductor and are in phase with the magnetic field. In the case of a magnetic field directed parallel to the binary axis, the quantum oscillations associated both with electrons of the secondary ellipsoids in weaker magnetic fields and with electrons of the main ellipsoid in strong magnetic fields (after the overflow of electrons from the secondary ellipsoids to the main ellipsoid) are also in phase. In magnetic fields of the quantum limit ħω _c /2 ≥ E _F, the electrical conductivity increases with an increase in the magnetic field: σ₂₂(H) ∼ H ^k . A theoretical evaluation of the exponent in this expression for a nonparabolic semiconductor leads to values of k close to the experimental values in the range 4 ≤ k ≤ 4.6, which were obtained for samples of the semiconductor alloys with different electron concentrations. A further increase in the magnetic field results in a decrease of the exponent k and in the transition to the inequality σ₂₂(H) ≤ σ₂₁(H).     

Magnetic properties of LiNi<Subscript>0.5</Subscript>Mn<Subscript>0.47</Subscript>Al<Subscript>0.03</Subscript>O<Subscript>2</Subscript> as positive electrode for Li-ion batteries

The layered LiNi_0.5Mn_0.47Al_0.03O₂ was synthesized by wet chemical method and characterized by X-ray diffraction and analysis of magnetic measurements. The powders adopted the α-NaFeO₂ structure. This substitution of Al for Mn promotes the formation of Li(Ni_0.47²⁺Ni_0.03³⁺Mn_0.47⁴⁺Al_0.03³⁺)O₂ structures and induces an increase in the average oxidation state of Ni, thereby leading to the shrinkage of the lattice unit cell. The concentration of antisite defects in which Ni²⁺ occupies the (3a) Li lattice sites in the Wyckoff notation has been estimated from the ferromagnetic Ni²⁺(3a)–Mn⁴⁺(3b) pairing observed below 140 K. The substitution of 3% Al for Mn reduces the amount of antisite defects from 7% to 6.4–6.5%. The analysis of the magnetic properties in the paramagnetic phase in the framework of the Curie–Weiss law agrees well with the combination of Ni²⁺ (S = 1), Ni³⁺ (S = 1/2) and Mn⁴⁺ (S = 3/2) spin-only values. Delithiation has been made by the use of K₂S₂O₈. According to this process, known to be softer than the electrochemical one, the nickel ions in the (3b) sites are converted into Ni⁴⁺ in the high spin configuration, while Ni²⁺(3a)–Mn⁴⁺(3b) ferromagnetic pairs remain, as the Li⁺(3b) ions linked to the Ni²⁺(3a) ions in the antisite defects are not removed. The results show that the antisite defect is surrounded by Mn⁴⁺ ions, implying the nonuniform distribution of the cations in agreement with previous NMR and neutron experiments.     

FMR and TEM Studies of Co and Ni Nanoparticles Implanted in the SiO<Subscript>2</Subscript> Matrix

Fused silica plates have been implanted with 40 keV Co⁺ or Ni⁺ ions to high doses in the range of (0.25–1.0) × 10¹⁷ ions/cm², and magnetic properties of the implanted samples have been studied with ferromagnetic resonance (FMR) technique supplemented by transmission electron microscopy, electron diffraction and energy dispersive X-ray spectroscopy. The high-dose implantation with 3d-ions results in the formation of cobalt and nickel metal nanoparticles in the irradiated subsurface layer of the SiO₂ matrix. Co and Ni nanocrystals with hexagonal close packing and face-centered cubic structures have a spherical shape and the sizes of 4–5 nm (for cobalt) and 6–14 nm (for nickel) in diameter. Room-temperature FMR signals from ensembles of Co and Ni nanoparticles implanted in the SiO₂ matrix exhibit an out-of-plane uniaxial magnetic anisotropy that is typical for thin magnetic films. The dose and temperature dependences of FMR spectra have been analyzed using the Kittel formalism, and the effective magnetization and g-factor values have been obtained for Co- and Ni-implanted samples. Nonsymmetric FMR line shapes have been fitted by a sum of two symmetrical curves. The dependences of the magnetic parameters of each curve on the implantation dose and temperature are presented.     

Biotemplate fabrication of SnO<Subscript>2</Subscript> nanotubular materials by a sonochemical method for gas sensors

A sonochemical method is developed to fabricate SnO₂ nanotubular materials from biological substances (here, it is cotton). The cotton fibers in SnCl₂ solution were first treated with ultrasonic waves in air, followed by calcinations to give nanotubular materials that faithfully retain the initial cotton morphology. The microstructure and morphology of the obtained SnO₂ nanotubules were characterized by the combination of field-emission scanning electron microscope (FE-SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR), X-ray diffraction (XRD), and N₂ adsorption/desorption measurements. The thermal behavior and crystalline properties were examined in the temperature range of 450–700 °C. The nanocrystals composing of SnO₂ nanotubules were estimated about 8.5, 13.2, and 14.2 nm corresponding to calcination temperatures of 450, 550, and 700 °C, respectively. The sensor performance of biomorphic SnO₂ nanotubules calcined at 700 °C was investigated in the atmosphere of ethanol, formaldehyde, carbinol, carbon monoxide, hydrogen, ammonia, and acetone, respectively, which exhibited a good selectivity for acetone at a working temperature of 350 °C. The sensitivity to 20 ppm acetone, S, was 6.4 at 350 °C with rapid response and recovery (around 10–9 s). These behaviors were well explained in relation to the morphology of the nanotubules thus produced.     

Polarization modes in the Ba<Subscript>2</Subscript>Mg<Subscript>2</Subscript>Fe1<Subscript>2</Subscript>O<Subscript>22</Subscript> multiferroic

The spectra of complex permittivity of a Ba₂Mg₂Fe₁₂O₂₂ single crystal belonging to the family of Y-type hexaferrites have been measured over a wide temperature range (10–300 K) with the aim of determining the dynamic parameters of the phonon and magnetic subsystems in the terahertz and infrared frequency ranges (3–4500 cm⁻¹). A factor-group analysis of the vibrational modes has been performed, and the results obtained have been compared with the experimentally observed resonances. The oscillator parameters of all nineteen phonon modes of E _u symmetry, which are allowed by the symmetry of the Ba₂Mg₂Fe₁₂O₂₂ crystal lattice, have been calculated. It has been found that, at temperatures below 195 and 50 K, the spectral response exhibits new absorption lines due to magnetic excitations.     

Normal-state electrical resistivity and superconducting magnetic penetration depth in Eu<Subscript>0.5</Subscript>K<Subscript>0.5</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> polycrystals

We report measurements of the temperature dependence of the electrical resistivity, ρ(T), and magnetic pen-etration depth, λ(T), for polycrystalline samples of Eu_0.5K_0.5Fe₂As₂ with T _c = 31 K. ρ(T) follows a linear temperature dependence above T _c and bends over to a weaker temperature dependence around 150 K. The magnetic penetration depth, determined by radio frequency technique displays an unusual minimum around 4 K which is associated with short-range ordering of localized Eu³⁺ moments. The article is published in the original.     

Magnetotransport properties of La<Subscript>0.67</Subscript>Ca<Subscript>0.33</Subscript>MnO<Subscript>3</Subscript> with different grain sizes

The magnetotransport and magnetoresistive (MR) properties of manganese-based La_0.67Ca_0.33MnO₃ perovskite with different grain sizes are reported. The electrical resistivity was measured as a function of temperature in magnetic fields of 0.5 and 1 T. The insulator–metal transition temperature, T _IM, shifted to a higher temperature with the application of the magnetic field. In zero field, T _IM is almost constant (∼271 K) for all samples except for the sample with the largest grain size, where T _IM=265 K. The temperature dependence of resistivity was fitted with several equations in the metallic (ferromagnetic) region and the insulating (paramagnetic) region. The density of states at the Fermi level, N(E _F), and the activation energy of electron hopping were estimated by fitting the resistivity versus temperature curves. The ρ–T ² curves are nearly linear in the metallic regime, but the ρ–T ^2.5 curves exhibit a deviation from linearity. The variable range hopping model and small polaron hopping model fit the data well in the high-temperature region, indicating the existence of the Jahn–Teller distortion that localizes the charge carriers. MR was found to increase with an increase in the magnetic field, an effect which is attributed to the intergrain spin tunneling effect.     

Magnetic ground state and multiferroicity in BiMnO<Subscript>3</Subscript>

We argue that the centrosymmetric C2/c symmetry in BiMnO₃ is spontaneously broken by antiferromagnetic (AFM) interactions existing in the system. The true symmetry is expected to be Cc, which is compatible with the noncollinear magnetic ground state, where the ferromagnetic order along one crystallographic axis coexists with the hidden AFM order and related to it ferroelectric polarization along two other axes. The C2/c symmetry can be restored by the magnetic field B ∼ 35 T, which switches off the ferroelectric polarization. Our analysis is based on the solution of the low-energy model constructed for the 3d-bands of BiMnO₃, where all the parameters have been derived from the first-principles calculations. Test calculations for isostructural BiCrO₃ reveal an excellent agreement with experimental data. The article is published in the original.     

Energy transfer from the host to Er<Superscript>3+</Superscript> dopants in semiconductor SnO<Subscript>2</Subscript> nanocrystals segregated in sol–gel silica glasses

Undoped and Er³⁺-doped glass–ceramics of composition (100−x)SiO₂–xSnO₂, with x = 5 or 10 and with 0.4 or 0.8 mol% of Er³⁺ ions, were synthesised by thermal treatment of precursor sol–gel glasses. Structural studies were developed by X-Ray Diffraction. Wide band gap SnO₂ semiconductor quantum-dots embedded in the insulator SiO₂ glass are obtained. The mean radius of the SnO₂ nanocrystals, ranging from 2 to 3.2 nm, is comparable to the exciton Bohr radius. The luminescence properties have been analysed as a function of sample composition and thermal treatment. The results show that Er³⁺ ions are partially partitioned into the nanocrystalline phase. An efficient UV excitation of the Er³⁺ ions by energy transfer from the SnO₂ nanocrystal host is observed. The Er³⁺ ions located in the SnO₂ nanocrystals are selectively excited by this energy transfer mechanism. On the other hand, emission from the Er³⁺ ions remaining in the silica glassy phase is obtained by direct excitation of these ions.     

Universal behavior of CePd<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Rh<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> ferromagnet at the quantum critical point

The heavy-fermion metal CePd_1−x Rh _x can be tuned from ferromagnetism at x = 0 to the nonmagnetic state at some critical concentration x _c . The non-Fermi liquid behavior (NFL) at x ≃ x _c is recognized by the power-law dependence of the specific heat C(T) given by the electronic contribution susceptibility X(T) and volume expansion coefficient α(T) at low temperatures: C/T ∝ X(T) ∝ α(T)/T∝ 1/ √T. We also demonstrate that the behavior of the normalized effective mass M _N ^* observed in CePd_1−x Rh _x at x ≃ 0.8 agrees with that of M _N ^* observed in paramagnetic CeRu₂Si₂ and conclude that these alloys exhibit the universal NFL thermodynamic behavior at their quantum critical points. We show that the NFL behavior of CePd_1−x Rh _x can be accounted for within the frameworks of the quasiparticle picture and fermion condensation quantum phase transition, while this alloy exhibits a universal thermodynamic NFL behavior that is independent of the characteristic features of the given alloy such as its lattice structure, magnetic ground state, dimension, etc. The text was submitted by the authors in English.     

Can electron paramagnetic resonance measurements predict the electrical sensitivity of SnO<Subscript>2</Subscript>-based film?

Paramagnetic singly ionized oxygen vacancies V_o and chemisorbed Sn⁴⁺-O₂⁻ species were detected by electron paramagnetic resonance measurements on SnO₂ and transition metal (Pt, Ru)-doped SnO₂ thin film that had been reduced with CO at different temperatures and then brought into contact with oxygen. The amounts of the two paramagnetic species were evaluated and are discussed as a function of the film annealing temperature in air, the reduction temperature under CO, and the type and concentration of the doping transition element. Also the structural properties of the film were identified through glancing incidence X-ray diffraction analysis. Measurements of the electrical sensitivityS(S=R _air/R _CO, whereR _air andR _CO are the resistance under air and under CO(800 ppm)/air respectively) show that the trend of the sensitivity values vs. the reduction temperature with CO could be predicted by the parallel trend of the number of Sn⁴⁺−O₂⁻ centers.     

Ferromagnetic origin of Na and Mn codoped CaZn<Subscript>2</Subscript>As<Subscript>2</Subscript> diluted magnetic semiconductor: A first-principles study

We have investigated the electronic structure and magnetic properties of Na and Mn codoped CaZn₂As₂ using density functional theory within the generalized gradient approximation (GGA)+U schemes. We have shown that the ground state magnetic structure of Mn-doped CaZn₂As₂ is antiferromagnetic while holemediated Zener’s p–d exchange is responsible for the origin of ferromagnetism of Na and Mn codoped CaZn₂As₂.