Electronic Structure and Magnetic Phase Transition in Helicoidal Fe<Subscript>1 - <Emphasis Type="Italic">x</Emphasis></Subscript>Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Si Ferromagnets

LSDA + U + SO calculations of the electronic structure of helicoidal Fe_{1 - x}Co _x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T _C and chiral fluctuations of the local magnetization at T > T _C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T _C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T _S ).     

Optical properties of nonstoichiometric ZrO<Subscript> <Emphasis Type="Italic">x</Emphasis> </Subscript> according to spectroellipsometry data

Amorphous nonstoichiometric ZrO_x films of different composition have been synthesized by the method of ion-beam sputtering deposition of metallic zirconium in the presence of oxygen at different partial oxygen pressures in the growth zone, and their optical properties have been studied in the spectral range of 1.12–4.96 eV. It is found that light-absorbing films with metallic conductivity are formed at the partial oxygen pressure below 1.04 × 10^–3 Pa and transparent films with dielectric conductivity are formed at the pressure above 1.50 × 10^–3 Pa. It is shown that the spectral dependences of optical constants of ZrO_x films are described well by the corresponding dispersion models: the Cauchy polynomial model for films with dielectric conductivity and the Lorentz–Drude oscillator model for films with metallic conductivity.     

Chemical and phase compositions of multilayer nanoperiodic <Emphasis Type="Italic">a</Emphasis>-SiO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>/ZrO<Subscript>2</Subscript> structures subjected to high-temperature annealing

The chemical and the phase compositions of multilayer nanoperiodic SiO _x /ZrO₂ structures prepared by vacuum evaporation from separated sources and subjected to high-temperature annealing have been studied by X-ray photoelectron spectroscopy with a layer-by-layer etching. It is found that, under deposition conditions used, the silicon suboxide layers had the stoichiometric coefficient x ~1.8 and the zirconium-containing layers were the stoichiometric zirconium dioxide. It was found, using X-ray photoelectron spectroscopy, that annealing of the multilayer structures at 1000°C leads to mutual diffusion of the components and chemical interaction between ZrO₂ and SiO _x with predominant formation of zirconium silicate at heteroboundaries of the structures. The SiO _x layers of the annealed nanostructures contained ~5 at % elemental silicon as a result of the phase separation and the formation of fine silicon nanocrystals.     

Electronic structure and stability of complex hydrides Mg<Subscript>2</Subscript><Emphasis Type="Italic">M</Emphasis>H<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> (<Emphasis Type="Italic">M</Emphasis> = Fe,Co)

This paper reports on the results of theoretical investigations carried out for the hydrides Mg₂FeH₆ and Mg₂CoH₅ and the mixed hydride Mg₂(FeH₆)_0.5(CoH₅)_0.5 in terms of the full-potential linearized augmented plane wave (FLAPW) method. It has been shown that the partial substitution of the Co atoms for the Fe atoms leads to a slight increase in the stability of the hydride, but, at the same time, makes it impossible to increase the stability of the alloy. The high stability of the hydrides under investigation has been explained by the strong bonding between atoms of the transition metal and hydrogen.     

Formation energy and geometry of vacancies at BN and B<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">z</Emphasis></Subscript> nanocones

We have studied, through ab initio calculations, the stability of 60° and 120° boron nitride nanocones containing mono and multiple boron, nitrogen, and carbon vacancies. The stability of the vacancies as well as the structures reconstruction mechanism have been investigated. Our results indicate that the stability of the cones presenting such vacancies strongly depends on growth conditions. We have also found that multiple vacancies display formation energies that are comparable, and in some cases, even lower to the ones presented by monovacancies. Therefore, our results allow us to conclude that the formation energy does not depend on the vacancy size. Finally, for 120° cones, we can verify that the stability of the boron and nitrogen vacancies depends on the position where the atom has been removed.     

Electronic Structure of Amorphous SiO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> with Variable Composition

The heights of barriers for the injection of electrons and holes from silicon in SiO_x have been calculated in the tight binding approximation without any fitting parameters. The dependence of the electronic structure of silicon-enriched amorphous silicon oxide SiO_x on the degree of enrichment has been found. The calculations have been performed with the parameterization of the matrix elements of the tight binding Hamiltonian proposed in our previous work. This parameter involves a change in the localization region of valence electrons of an insulated atom at its introduction into a solid. It has been shown that the inclusion of this change makes it possible to calculate the electronic structure without fitting parameters using the parameters of individual atoms as initial data. This circumstance allows the calculation in the absolute energy scale with zero corresponding to the energy of the electron in vacuum.     

Anomalous temperature dependence of photoluminescence in GeO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> films and GeO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>/SiO<Subscript>2</Subscript> nano-heterostructures

The optical properties of GeO _x film and GeO _x /SiO₂ multilayer heterostructures (with thickness of GeO _x layers down to 1 nm) were studied with the use of Raman scattering and infrared spectroscopy, ellipsometry and photoluminescence spectroscopy including temperature dependence of photoluminescence. The observed photoluminescence is related to defect (dangling bonds) in GeO _x and interface defects for the case of GeO _x /SiO₂ multilayer heterostructures. From analysis of temperature dependence of photoluminescence intensity, it was found that rate of nonradiative transitions in GeO _x film has Berthelot type, but anomalous deviations from Berthelot type temperature dependence were observed in temperature dependences of photoluminescence intensities for GeO _x /SiO₂ multilayer heterostructures.     

Fermion Localization on the <Emphasis Type="Italic">orbifold</Emphasis><Emphasis Type="Italic">S</Emphasis><Subscript>1</Subscript>/<Emphasis Type="Italic">Z</Emphasis><Subscript>2</Subscript>

The hierarchical structure of fermion masses of the Standard Model is explained in split fermion models by localizing the fermions at different points in an extra dimension. We consider split fermion models with two bulk scalars compactified on an orbifold. In the static case we find analytical expression for the localizer. We also address the issue of stability of the localizer. We also find exact solutions for the fermion zero modes. We explore the parameter space of the model. We find ample opportunity for construction of phenomenologically viable theories exist.     

Electronic structure of crystal-forming fulborenes B<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

A general approach is formulated to the design of crystal-forming fullerene-like clusters X _n Y _n from which zeolite-like covalent crystals based on IV-IV, III-V, and II-VI binary semiconductor compounds with diamond-like sp ³ bonds can be constructed and synthesized by means of copolymerization through faces. A number of the smallest sized crystal-forming boron nitride clusters are constructed, such as the B₁₂N₁₂, B₁₆N1₆, B₁₈N₁₈, B₂₄N₂₄, B₃₆N₃₆, and B ₆₀N₆₀ fulborenes. The optimized configurations, electronic structures, charge transfers, band gaps, total energies, cohesive energies, and electron density maps of the clusters are calculated using the spin-restricted Hartree-Fock method in the 6–31G basis set. Comparative calculations of the B₆₀N₆₀ fulborene with the use of the density functional theory method have demonstrated that the spin-restricted Hartree-Fock method in the 6–31G basis set is optimum from the standpoint of the accuracy and efficiency.     

Mechanical and Dynamic Stability of Complete and Nonstoichiometric 3<Emphasis Type="Italic">C</Emphasis>-Si<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> from Ab Initio Calculations

The energies of formation of vacancies in the carbon and silicon sublattices, the independent elastic constants, the all-round compression, shear and Young’s moduli, and the anisotropy coefficients are determined for the complete and nonstoichiometric cubic phases of 3C-Si_xC_y (x, y = 1.0–0.75) by ab initio methods of the band theory. In the formalism of the density functional perturbation theory (DFPT), the phonon dispersion dependences are obtained for these phases (the comparison with the experiment is given for the complete phase). It is shown that the mechanical characteristics of the phases become strongly anisotropic upon the transition from 3C-SiC_0.875 to 3C-SiC_0.75. It is established from the analysis of the phonon dispersion curves that the 3C-SiC_0.875 and 3C-SiC_0.75 phases, in contrast to the complete 3C-SiC phase, are dynamically unstable at T = 0 K.     

Magnetorefractive effect and giant magnetoresistance in Fe(<Emphasis Type="Italic">t</Emphasis><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>)/Cr superlattices

The magnetorefractive effect in Fe(t _x , Å)/Cr(10 Å) samples grown by molecular-beam epitaxy with a variable thickness of the iron layer (superlattices, cluster-layered nanostructures) has been studied in the IR region (λ = 2–13 µm) in s and p polarizations of light. The magnetoresistive effect in a dc magnetic field, H ≤ 32 kOe, has been measured on the same samples. The iron layer thickness required for the magnetorefractive response to appear has been found to be t _Fe ≥ 3 Å. The correlation between the magnitude of the magnetorefractive effect in the mid-IR region and magnetoresistance has been discussed.     

Multiband tight-binding theory of disordered A<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>B<Subscript>1-</Subscript><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C semiconductor quantum dots

Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type A _x B_{1- x} C can be realized by alloying of two pure compound semiconductor materials AC and BC, which allows for a continuous tuning of their absorption and emission spectrum with the concentration x. We use the single-particle energies and wave functions calculated from a multiband sp ³ empirical tight-binding model in combination with the configuration interaction scheme to calculate the optical properties of Cd _x Zn_{1- x} Se nanocrystals with a spherical shape. In contrast to common mean-field approaches like the virtual crystal approximation (VCA), we treat the disorder on a microscopic level by taking into account a finite number of realizations for each size and concentration. We then compare the results for the optical properties with recent experimental data and calculate the optical bowing coefficient for further sizes.     

Physical properties,crystal and magnetic structure of layered Fe<Subscript>1.11</Subscript>Te<Subscript>1-</Subscript><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Se<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> superconductors

The physical and structural properties of Fe_1.11Te and Fe_1.11Te_0.5Se_0.5 have been investigated by means of X-ray and neutron diffraction as well as physical property measurements. For the Fe_1.11Te compound, the structure distortion from a tetragonal to monoclinic phase takes place at 64 K accompanied with the onset of antiferromagnetic order upon cooling. The magnetic structure of the monoclinic phase was confirmed to be of antiferromagnetic configuration with a propagation vector k = (1/2, 0, 1/2) based on Rietveld refinement of neutron powder diffraction data. The structural/magnetic transitions are also clearly visible in magnetic, electronic and thermodynamic measurements. For superconducting Fe_1.11Te_0.5Se_0.5 compound, the superconducting transition with T _c = 13.4 K is observed in the resistivity and ac susceptibility measurements. The upper critical field H _c2 is obtained by measuring the resistivity under different magnetic fields. The Kim’s critical state model is adopted to analyze the temperature dependence of the ac susceptibility and the intergranular critical current density is calculated as a function of both field amplitude and temperature. Neutron diffraction results show that Fe_1.11Te_0.5Se_0.5 crystalizes in tetragonal structure at 300 K as in the parent compound Fe_1.11Te and no structural distortion is detected upon cooling to 2 K. However an anisotropic thermal expansion anomaly is observed around 100 K.     

Cluster-Type Structure of Amorphous Smooth Hydrocarbon CD<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> Films (<Emphasis Type="Italic">x</Emphasis> ~ 0.5) from T-10 Tokamak

Structure of smooth hydrocarbon CD _x films with a high deuterium ratio x ~ 0.5 redeposited from T-10 tokamak D-plasma discharges (NRC Kurchatov Institute, Moscow) has been studied. For the first time, small and wide angle X-ray scattering technique using synchrotron radiation and neutron diffraction have been employed. A fractal structure of CD _x films is found to consist of mass-fractals with rough border, surface fractals (with rough surface), plane scatterers and linear chains forming a branched and highly cross-linked 3D carbon network. The found fractals, including sp² clusters, are of typical size ~1.60 nm. They include a C₁₃ fragment consisting of three interconnected aromatic rings forming a minimal fractal sp² aggregate 9 × C₁₃. These graphene-like sp² clusters are interconnected and form a 3D lattice which can be alternatively interpreted as a highly defective graphene layer with a large concentration of vacancies. The unsaturated chemical bonds are filled with D, H atoms, linear sp² C=C, C=O, and sp³ structural elements like C-C, C-H(D), C-D_2,3, C-O, O-H, COOH, C _x D(H) _y found earlier from the infrared spectra of CD _x films, which are binding linear elements of a carbon network. The amorphous structure of CD _x films has been confirmed by the results of earlier fractal structure modeling, as well as by researches with X-ray photoelectron spectroscopy which allow finding a definite similarity with the electron structure of their model analogues — polymeric a-C:H and a-C:D films with a disordered carbon network consisting of atoms in sp³ + sp² states.     

Electronic structure of defective lithium cobaltites Li<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>CoO<Subscript>2</Subscript>

X-ray absorption, resonant X-ray emission, and X-ray photoelectron spectroscopical methods have been applied for the study of the electronic structure of defective lithium cobaltites Li _x CoO₂ (0.6≤x≤1.0). Resonant O K α X-ray emission spectra of LiCoO₂ showed localized excitonic states due to a dd transition between occupied and unoccupied Co 3d states. On the base of measurements of Co 3s X-ray photoelectron, Co 2p, and O 1s X-ray absorption spectra, it was established that in defective cobaltites the electronic holes are localized mainly in O 2p states. An evidence of phase separation in Li _x CoO₂ has been found. It was shown that the semiconductor-to-metal transition in Li _x CoO₂ (x<0.76) at about 160 K is not accompanied by changes in the Co 3d electronic configuration which remains 3d ⁶.     

Radiative <Emphasis Type="Italic">K</Emphasis><Subscript><Emphasis Type="Italic">e</Emphasis>3</Subscript> decays revisited

Motivated by recent experimental results and ongoing measurements, we review the chiral perturbation theory prediction for decays. Special emphasis is given to the stability of the inner bremsstrahlung-dominated relative branching ratio versus the K _e3 form factors, and on the separation of the structure-dependent amplitude in differential distributions over the phase space. For the structure-dependent terms, an assessment of the order p ⁶ corrections is given, in particular, a full next-to-leading order calculation of the axial component is performed. The experimental analysis of the photon energy spectrum is discussed, and other potentially useful distributions are introduced.Received: 9 December 2004, Published online: 21 February 2005PACS: 13.20.Eb, 11.30.Rd, 12.39.Fe     

Optical spectroscopy of intermetallic compounds TbNi<Subscript>2</Subscript>Mn<Subscript> <Emphasis Type="Italic">x</Emphasis> </Subscript> (<Emphasis Type="Italic">x</Emphasis> = 0, 0.5, 1)

The optical properties of intermetallic compounds TbNi₂Mn_x (x = 0, 0.5, 1) have been investigated using the ellipsometric method in the spectral range from 0.22 to 16 μm. The specific features of the modification of the dispersions of spectral characteristics with a variation in the manganese concentration have been determined. The behavior of the frequency dependences of the optical conductivity in the interband absorption region has been discussed in terms of the available data on the electronic structure of these compounds. The concentration dependences of a number of electronic parameters have been calculated.