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.     

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.     

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.     

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.     

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.     

The <Emphasis Type="Italic">N</Emphasis> = <Emphasis Type="Italic">Z</Emphasis><Emphasis Type="Italic">f</Emphasis><Subscript>7/2</Subscript>-shell nuclei: Experimental highlights

During the last decade, as the experimental and computing means and techniques have rapidly evolved, the experimental investigation of the f_7/2-shell nuclei has gained renewed interest. TheN = Z nuclei studied with the GASP array range from ⁴⁴Ti to ⁵²Fe. The results extended the knowledge of their structure up to high spins and excitation energies, above band terminations, where the competition with the charged-particles emission was initially thought to obscure the possibility of gamma-ray spectroscopy investigation. The paper highlights some of the most outstanding properties of these nuclei such as the nuclear rotation and backbending effects, band termination states, yrast traps, non-natural parity bands, competition between T = 0 and T = 1 pn pairing modes.Received: 30 October 2002, Published online: 16 March 2004PACS: 21.10.-k Properties of nuclei; nuclear energy levels - 21.60.Cs Shell model - 23.20.Lv transitions and level energies - 27.40. + z C.A. Ur: On leave from NIPNE Bucharest, Romania     

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.     

The <Emphasis Type="Italic">q</Emphasis>-boson-fermion realizations of the quantum superalgebra <Emphasis Type="Italic">U</Emphasis><Subscript><Emphasis Type="Italic">q</Emphasis></Subscript>(<Emphasis Type="Italic">osp</Emphasis>(1/2))

We show that our construction of realizations for algebras and quantum algebras can be generalized to quantum superalgebras too. We studyan example of quantum superalgebra U _q (osp(1/2)) and give the boson-fermion realization with respect to one pair of q-boson operators and one pair of fermions.     

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 ).     

Dynamics of the first-order magnetostructural transition in Gd<Subscript>5</Subscript>(Si<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Ge<Subscript>1-<Emphasis Type="Italic">x</Emphasis></Subscript>)<Subscript>4</Subscript>

For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian H in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i) atomic mass M, (ii) atomic number Z, characterizing the external potential in which electrons move, and (iii) bcc lattice spacing, or equivalently one can utilize atomic volume, . Since the thermodynamic quantities can be determined from H, we conclude that T _c , the superconducting transition temperature, when it is non-zero, may be formally expressed as T _c = . One piece of evidence in support is that, in an atomic number vs. atomic volume graph, the superconducting elements lie in a well defined region. Two other relevant points are that (a) T _c is related by BCS theory, though not simply, to the Debye temperature, which in turn is calculable from the elastic constants C ₁₁, C ₁₂, and C ₄₄, the atomic weight and the atomic volume, and (b) T _c for five bcc transition metals is linear in the Cauchy deviation C ^* = (C ₁₂ - C ₄₄ )/(C ₁₂ + C ₄₄ ). Finally, via elastic constants, mass density and atomic volume, a correlation between C ^* and the Debye temperature is established for the five bcc transition elements.Received: 13 May 2004, Published online: 23 July 2004PACS: 74.62.-c Transition temperature variations - 74.70.Ad Metals; alloys and binary compounds     

Optical characteristics of nickel and boron carbonitride films in Si(100)/Ni/BC<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> structures

The optical characteristics of nickel films deposited on Si(100) substrates by vacuum thermal evaporation have been studied. The thickness and optical constants of the films are determined using monochromatic zero ellipsometry, while the inverse problems are solved within the three-layer optical model of the samples. It is shown that thermal annealing leads to a change in the optical constants of nickel films in the heating-temperature range of 500–900°C. Boron carbonitride layers deposited on silicon substrates with a nickel sublayer are analyzed within multilayer optical models, which make it possible to determine the refractive index and absorption coefficient distributions along the thickness of the synthesized Si(100)/Ni/BC _x N _y structure.     

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.     

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.     

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.     

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     

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.     

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.