Spin fluctuations in the skutterudite compound LaFe<Subscript>4</Subscript>Sb<Subscript>12</Subscript>

We report transport, magnetic and thermodynamic properties of the skutterudite compound LaFe₄Sb₁₂. The basic features are a large magnetic susceptibility χ(T), and large electronic coefficient γ of the heat capacity. In particular, a T^1.35, T^1.7, and T^-2/3 temperature dependence of the magnetic susceptibility χ(T), resistivity ρ(T), and Grüneisen parameter Γ(T), respectively, is found at low temperature. An overall understanding of these physical properties is achieved, assuming that LaFe₄Sb₁₂ is a non-Fermi liquid system close to a ferromagnetic quantum critical point, with a spin fluctuation temperature T_sf=50±15 K.     

Effect of quartic-phase aberrations on the focal switch of Hermite–Gaussian beams

The focal switch of Hermite–Gaussian beams diffracted at an aperture and subsequently focused by a spherically aberrated lens is studied. Our main attention is focused on the effect of quartic-phase aberrations on the behavior of the focal switch. It is shown that quartic-phase aberrations affect the relative focal shift Δz_f, turning position s_1,t, and relative transition height Δz_sw. Apart from a critical maximum truncation parameter α_c,max, there is a critical minimum truncation parameter α_c,min. Within the region α_c,min<α<α_c,max the focal switch can take place, but quartic-phase aberrations give rise to a decrease of α_c,max-α_c,min in comparison with the aberration-free case.     

Features of the phase transitions in the three-dimensional diluted potts model with number of spin states <Emphasis Type="Italic">q</Emphasis> = 3

The effect of frozen disorder, implemented in the form of nonmagnetic impurities, on phase transitions in the three-dimensional Potts model with number of states q = 3 has was investigated by the Monte Carlo method, using the Wolf single-cluster algorithm. Systems with linear sizes L = 20–44 were considered at spin concentrations p = 1.00–0.65. The method of fourth-order Binder cumulants was used to demonstrate that a first-order phase transition is observed for the pure model (p = 1.00) and a second-order phase transition occurs at concentrations p = 0.90, 0.80, 0.70, and 0.65.     

Artificial neural network technique for predicting the critical frequency of the ionospheric <Emphasis Type="Italic">F</Emphasis><Subscript>2</Subscript> layer

We employ artificial neural networks (ANNs) to develop an algorithm yielding 1-, 2-, 3-, 12-, and 24-hour forecasts of the critical frequency of the ionospheric F₂ layer. A search for suitable training set and ANN architecture is performed. The use of auxiliary input data, such as the solar-wind and interplanetary magnetic-field parameters, as well as the geomagnetic-activity indices, makes it possible not only to improve the prediction efficiency but also to find some regularities in the critical-frequency behavior. The results of this work can be applied to the prompt correction of the ionosphere model, aimed at improving the ionospheric HF radio communication.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 48, No. 1, pp. 1–15, January 2005.     

Focal shift and focal switch of Bessel–Gaussian beams passing through a lens system with or without aperture

The focal shift and focal switch of Bessel–Gaussian (B–G) beams passing through a lens system with or without aperture is studied in detail. For the unapertured case, the necessary condition for the focal switch and the expression for the amplitude of the focal switch are derived. It is shown that if the truncation parameter δδ_c or beam parameter ββ_c (δ_c, β_c are the corresponding critical values), there exits only one axial intensity maximum, and the focusing without focal shift can be achieved for u/f=1 (u is the separation between the aperture and lens, f is the focal length of the lens); if δ>δ_c and β>β_c, there exist two axial intensity maxima, and the focal switch can take place at the turning point u/f=1 for both apertured and unapertured cases. The dependence of the amplitude of focal switch and normalized axial intensity minimum on the truncation parameter, beam parameter and Fresnel number is also studied.     

Geometries and electronic structures of Ga<Subscript>2</Subscript>Se<Subscript>3</Subscript>, Ga<Subscript>3</Subscript>Se<Subscript>2</Subscript> and their anions. Theoretical insights

We hereby report a theoretical study on the equilibrium geometries, electronic structures and harmonic vibrational frequencies of Ga₂Se₃, Ga₃Se₂ and their anions. The ground and low-lying excited states of Ga₂Se₃⁻, Ga₂Se₃, Ga₃Se₂⁻ and Ga₃Se₂ are studied at the B3LYP and/or MP2 and CCSD(T) levels in conjunction with 6-311+G(d) and 6-311+G(2df) one particle basis sets. Ga₂Se₂⁻ adopts the C_2v kite geometry while Ga₂Se₃ has a ‘V’ geometry. Ga₃Se₂⁻ has a three-dimensional ‘D_3h ’ geometry and Ga₃Se₂ prefers the three-dimensional ‘C_2v ’ structure. Electron detachment energies from the ground electronic states of the anions to several neutral states are reported and discussed. At CCSD(T)//MP2 level, the adiabatic electron affinity (AEA) of Ga₂Se₃ is calculated to be 3.23 eV when using the 6-311+G(2df) basis set and that of Ga₃Se₂ is 2.77 eV with the 6-311+G(d) basis set. The findings of this research are analyzed and compared with gallium oxide and sulfide analogues.     

Spin-dependent magnetotransport through one or more rings in the presence of the Rashba and Dresselhaus terms of the spin–orbit interaction

Magnetotransport through one or several quasi-one-dimensional rings, in the presence of the Rashba (RSOI) and Dresselhaus (DSOI) terms of the spin–orbit interaction (SOI) and of a magnetic field B, is investigated. The RSOI field and an effective DSOI field are taken as E_R=E_R(sinγ₁e_r+cosγ₁e_z) and E_D=E_D(sinγ₂e_r+cosγ₂e_z), their strengths are denoted by α and β, respectively. The exact one-electron eigenvalues and eigenfunctions are obtained and used to evaluate the transmission as a function of α, β, and of the angles γ₁,γ₂. Because the RSOI term couples the electronic orbit (along the θ direction) with the Pauli matrices σ_z and σ_r while the DSOI term couples it with σ_θ, they affect the electronic spin transport through a ring in distinctly different ways. The resulting transmission shows a considerable structure as a function of the angles γ₁ or γ₂. The same holds for the transmission, versus α or β, with the SOI present only in one arm of the ring and for that through two rings with the same or different radii. Various results of the literature, valid for β=0, are readily recovered. For weak magnetic fields the influence of the Zeeman term on the transmission, assessed by perturbation theory, is negligible.     

Eley–Rideal reaction dynamics between O atoms on β-cristobalite (1 0 0) surface: A new interpolated potential energy surface and classical trajectory study

We present a theoretical study of the collisions of atomic oxygen with O-precovered β-cristobalite (1 0 0) surface. We have constructed a multidimensional potential energy surface for the O₂/β-cristobalite (1 0 0) system based mainly on a dense grid of density functional theory points by using the interpolation corrugation-reducing procedure. Classical trajectories have been computed for quasithermal (100–1500 K) and state-specific (e.g., collision energies between 0.01 and 4 eV) conditions of reactants for different O incident angles (θ_v). Atomic sticking and O_2(adsorbed) formation are the main processes, although atomic reflection and Eley–Rideal (ER) reaction (i.e., O₂ gas) are also significant, depending their reaction probabilities on the O incident angle. ER reaction is enhanced by temperature increase, with an activation energy derived from the atomic recombination coefficient (γ_O(θ_v = 0°, T)) equal to 0.24 ± 0.02 eV within the 500–1500 K range, in close agreement with experimental data. Calculated γ_O(θ_v = 0°, T) values compare quite well with available experimental γ_O(T) although a more accurate calculation is proposed. Chemical energy accommodation coefficient β_O(T) is also discussed as a function of ER and other competitive contributions.     

Photoacoustic spectroscopy of thin films of As<Subscript>2</Subscript>S<Subscript>3</Subscript>, As<Subscript>2</Subscript>Se<Subscript>3</Subscript> and GeSe<Subscript>2</Subscript>

Photoacoustic spectroscopy (PAS) is one of the important branches of spectroscopy, which enables one to detect light-induced heat production following the absorption of pulsed radiation by the sample. As₂S₃, As₂Se₃ and GeSe₂ exhibit a wide variety of photo-induced phenomena that enable them to be used as optical imaging or storage medium and various electronic devices, including electro-optic information storage devices and optical mass memories. Therefore, accurate measurement of thermal properties of semiconducting films is necessary to study the memory density. The thermal conductivity of thin films of As₂S₃ (thickness 100 μm and 80 μm), As₂Se₃ (thickness 100 μm and 80 μm) and GeSe₂ (thickness 120 μm and 100 μm) has been measured using PAS technique. Our result shows that the thermal conductivity of thicker films is larger than the thinner films. This can be explained by the thermal resistance effect between the film and the surface of the substrate.      

Spectroscopic Characterization of Eu(III) Complexes with New Monophosphorus Acid Derivatives of H<Subscript>4</Subscript>dota

The luminescence lifetimes of europium(III) complexes with new monophosphorus acid derivatives of H₄dota were measured by means of time-resolved laser-induced luminescence spectroscopy in H₂O and D₂O. The hydration numbers of these complexes were estimated using different empirical equations [Horrocks and Sudnick (1979) J. Am. Chem. Soc. 101 (1979) 334; Choppin and Barthelemy(1989) Inorg. Chem. 28, 3354–3357; Choppin and Bünzli Lanthanide probes in life, chemical and earth sciences. Theory and practice (1989); Kimura and Kato J. Alloys Comp. 275–277 (1998) 806; Parker (1999) J. Chem. Soc., Perkin Trans. 2, 493–503; Supkowski and Horroks (2002) Inorg. Chim. Acta. 340, 44–48]. It was shown that all the relationships gave similar results with a satisfactory precision. The hydration numbers of complexes of H₃do3a and H₄dota agreed with the literature values. One water molecule is coordinated in complexes of the new ligands. The results showed that the Choppin formula based on measurements only in H₂O can be satisfactorily used for estimation of the hydration numbers.     

Analysis of the Coriolis-coupled band system of ν5, ν2, and 2ν3 of methyl-d3 iodide

The Coriolis-coupled band system of ν₅, ν₂, and 2ν₃ of CD₃I was analyzed by making use of all of the experimental data now available. These data included the high-resolution infrared spectra, microwave spectra, and laser Stark spectra. The analysis gave values, more precise than before, of the spectroscopic constants for ν₅, ν₂, and 2ν₃ and the interaction constants. The determination of the rotational constant A for 2ν₃ gave a value for , with which all of the α^A constants for CD₃I have been completed. These α^A values were incorporated with the known value of A₆ to give a value for A₀.     

Volatile metal β-diketonates — new precursors for the sonochemical synthesis of nanosized materials — sonolysis of thorium(IV) β-diketonates

Ultrasonic irradiation (22 kHz, Ar atmosphere) of Th(IV) β-diketonates Th(HFAA)₄ and Th(DBM)₄, where HFAA and DBM are hexafluoroacetylacetone and dibenzoylmethane respectively, causes them to decompose in hexadecane solutions, forming solid thorium compounds. The first-order rate constants for Th(IV) β-diketonate degradation were found to be (9.3±0.8)×10⁻³ for Th(HFAA)₄ and (3.8±0.4)×10⁻³ min⁻¹ for Th(DBM)₄, (T=92°C, I=3 W cm⁻²). The rate of the sonochemical reaction increased with the rising β-diketonate volatility and decreased with the rising hydrocarbon solvent vapor pressure. Solid sonication products consisted of a mixture of thorium carbide ThC₂ and Th(IV) β-diketonate partial degradation products. The average ThC₂ particle size was estimated to be about 2 nm. ThC₂ formation was attributed to the high-temperature reaction occurring within the cavitating bubble. The thorium β-diketonate partial degradation products formed in the liquid reaction zones surrounding the cavitating bubbles.     

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.     

Critical behavior of the heat capacity of the manganite La<Subscript>0.87</Subscript>K<Subscript>0.13</Subscript>MnO<Subscript>3</Subscript>

The heat capacity of the manganite La_0.87K_0.13MnO₃ has been measured in the temperature range 80–350 K. The nature of the ferromagnetic phase transition and the critical properties of heat capacity near the Curie temperature have been studied. The regularities of variations in the universal critical parameters near the phase transition point have been established. The calculated critical exponent and amplitudes of the heat capacity with allowance for corrections on the scaling (α = −0.13 and A ⁺/A ⁻ = 1.178) correspond to the critical behavior of the 3D Heizenberg model.     

Critical phenomena of amorphous Nd4(Fe0.75Cr0.25)77.5B18.5 alloys

The magnetic behavior of amorphous Nd₄(Fe_0.75Cr_0.25)_77.5B_18.5 alloys was investigated in the critical region. The Curie temperature T_C and critical exponents β, γ and δ are found to be 141 K, 0.45±0.02, 1.64±0.08 and 4.66±0.10, respectively. The data are fitted to a magnetic equation of state characteristic of a second-order phase transition over a rather wide range of temperatures both above and below T_C. It is noted that the values of the exponents are in disagreement with those derived for a three-dimensional Heisenberg ferromagnet and show an enhancement. This anomalous critical behavior may originate from magnetic inhomogeneity.     

The Baxter model and scale invariant field theory

We investigate the Baxter model and its special case, the two-dimensional Ising model, within the hypothesis of an underlying scale invariant field theory. The translation of the Euclidean lattice expressions for physical operators (spinors, etc.) and pairs of the spin (order), disorder variables of the Ising model to corresponding expressions in terms of relativistic Majorana fields is carried out. All order, disorder correlation functions can be easily computed from the relativistic formulas. The generalization of such correlation functions to the Baxter model is obtained by switching on an energy-energy interaction between two Ising models. The energy-energy coupling turns out to be the Thirring coupling when linear combinations Ψ = Ψ_I + iΨ_II of Majorana fields are introduced. The critical indices α, ν, , γ and β are determined from the correlation functions and are seen to be consistent with the scaling picture.     

On the determination of the potential functions of H<Subscript>2</Subscript>Co,PH<Subscript>3</Subscript>, and CH<Subscript>4</Subscript> molecules based on experimental data

In the present work, a method of determining multidimensional potential surfaces of polyatomic molecules is suggested. The method is based on the use of high-accuracy data on the vibrational-rotational band centers and results of vibrational-rotational theory. Results of application of the method to the CH ₄, PH₃, AsH₃, and H ₂CO molecules are presented. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 58–63, February, 2008.     

D<Subscript>sJ</Subscript>(2860) and D<Subscript>sJ</Subscript>(2715)

Recently the Babar Collaboration reported a new cs̄ state, D_sJ(2860), and the Belle Collaboration observed D_sJ(2715). We investigate the strong decays of the excited cs̄ states using the ³ P ₀ model. After comparing the theoretical decay widths and decay patterns with the available experimental data, we are inclined to conclude that: (1) D_sJ(2715) is probably the 1^-(1³ D ₁) cs̄ state, although the 1^-(2³ S ₁) assignment is not completely excluded; (2) D_sJ(2860) seems unlikely to be the 1^-(2³ S ₁) and 1^-(1³ D ₁) candidate; (3) to consider D_sJ(2860) either as a 0⁺(2³ P ₀) or as a 3^-(1³ D ₃) cs̄ state is consistent with the experimental data; (4) the experimental search of D_sJ(2860) in the channels D_sη, DK^*, D^*K and D_s ^*η will be crucial to distinguish the above two possibilities. PACS 13.25.Ft; 12.39.-x     

Electron transport and anisotropy of the upper critical magnetic field in Ba<Subscript>0.68</Subscript>K<Subscript>0.32</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> single crystals

Early work on the iron-arsenide compounds supported the view, that a reduced dimensionality might be a necessary prerequisite for high-T _c superconductivity. Later, however, it was found that the zero-temperature upper critical magnetic field, H _c2(0), for the 122 iron pnictides is in fact rather isotropic. Here, we report measurements of the temperature dependence of the electrical resistivity, ρ(T), in Ba_0.5K_0.5Fe₂As₂ and Ba_0.68K_0.32Fe₂As₂ single crystals in zero magnetic field and in Ba_0.68K_0.32Fe₂As₂ in static and pulsed magnetic fields up to 60 T. We find that the resistivity of both compounds in zero field is well described by an exponential term due to inter-sheet umklapp electron-phonon scattering between light electrons around the M point to heavy hole sheets at the Γ point in reciprocal space. From our data, we construct an H-T phase diagram for the inter-plane (H | c) and in-plane (H | ab) directions for Ba_0.68K_0.32Fe₂As₂. Contrary to published data for 122 underdoped FeAs compounds, we find that H _c2(T) is in fact anisotropic in optimally doped samples down to low temperatures. The anisotropy parameter, γ = H _c2 ^ab /H _c2 ^c , is about 2.2 at T _c . For both field orientations we find a concave curvature of the H _c2 lines with decreasing anisotropy and saturation towards lower temperature. Taking into account Pauli spin paramagnetism, we perfectly can describe H _c2 and its anisotropy.     

The AΠu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

Several properties are calculated for A²Π_u of —the majority for the first time—including electric and magnetic moments, and fine/hyperfine structure (fs/hfs) parameters. The new results are compared with our previous ones for X² and B² of [P.J. Bruna, F. Grein, J. Mol. Spectrosc. 227 (2004) 67–80]. The electric quadrupole Θ and hexadecapole Φ moments, polarizability α, and hfs constants a, b, c, d, eQq₀, eQq₂ are evaluated at the density functional theory (DFT) level [B3LYP/aug-cc-pVQZ]. The fs constants (spin–orbit coupling A_Π, Λ-doubling p, q, spin-rotation γ_Π), and magnetic moments (g-factors) are obtained via 2nd-order sum-over-states expansions, using wavefunctions and matrix elements obtained with a multireference configuration interaction (MRDCI) method, and the Breit–Pauli Hamiltonian. At equilibrium, 2nd-order properties of A²Π_u are dominated by its coupling with B². For the A state, two independent components are reported for traceless tensor properties (multipoles Θ and Φ; hfs parameters c/d and q₀/q₂) and three for traced properties (polarizability α and g-factors), i.e., one more component than for axially symmetric Σ states. The currently available experimental data on — limited to A_Π, p, and q—are well reproduced by our theoretical results.