Estimates of the spontaneous polarization in silicon carbide

Various approaches to calculating the spontaneous polarization P _sp for different polytypes of silicon carbide are discussed. Our estimates combined with data reported by other authors reveal a considerable scatter in the values of P _sp for the 2H-SiC polytype (from ?1.11 to ?4.32 × 10^?2 C/m²). The need for further studies is stressed.     

Electronic structure and energies of interatomic bonds in the TiSi<Subscript>2</Subscript> compound with a <Emphasis Type="Italic">C</Emphasis>49 crystal structure

Full-electron calculations of the electronic structure of the TiSi₂ compound in the structural modification C49 are performed using the augmented-plane-wave method. The total energy, the electronic band structure, and the density of states are calculated for an extended translational unit cell Ti₄Si₈, which is formed during the growth of a silicon nanowire on a p-Si substrate. Calculations are also carried out for two orthorhombic unit cells of the nonstoichiometric compositions Ti₃Si₉ and Ti₅Si₇. The energies of the interatomic bonds are determined to be E _Si-Si = 1.8 eV, E _Ti-Ti = 2.29 eV, and E _Ti-Si = 4.47 eV. The dependence of the total energy of the unit cell E _tot(V) on the unit cell volume V is obtained by optimizing the unit cell volume. The bulk modulus B ₀ = 132 GPa is determined from the Murnaghan equation of state for solids and the dependence E _tot (V). This value of the bulk modulus is used to estimate the activation energy for interstitial diffusion of silicon atoms Q _i(Si) ≈ 0.8 eV.     

Electronic structure and spatial distribution of the spin density of shallow nitrogen donors in the SiC lattice

The discovery of unique magnetooptical properties of paramagnetic centers in silicon carbide, which make it possible to control spins of small arrays of centers of atomic sizes to single centers at room temperatures, using the techniques of optical detection of the magnetic resonance, posed a number of problems, among which one of the main ones is the creation of conditions under which spin relaxation effects are minimized. As studies of properties of spin nitrogen-vacancy centers in diamond showed, the main contribution to spin relaxation is made by the interaction with nitrogen donors, being a major impurity in diamond. A similar problem exists for silicon carbide, since nitrogen donors are also basic background impurities. The objective of this work is to study the spatial distribution of the spin density of nitrogen donors in two basic silicon carbide polytypes, i.e., 4H-SiC and 6H-SiC, to use this information for minimizing the interaction of nitrogen donors with paramagnetic centers in silicon carbide. The results of the study are analyzed by magnetic resonance methods; the spin density distribution on the nearest coordination spheres of nitrogen donors occupying carbon sites in silicon carbide is determined. It is concluded that paramagnetic centers in the 4H-SiC polytype, including silicon vacancies, can be more stable to the interactions with unpaired donor electrons, since electrons are not localized on the coordination sphere closest to the paramagnetic center in this case.     

Multistage radiation-stimulated changes in the microhardness of silicon single crystals exposed to low-intensity β irradiation

Radiation-stimulated and postradiation changes in the microhardness of silicon single crystals exposed to irradiation with a low-intensity flux of β particles (I = 9 × 10⁵ cm^?2 s^?1, W = 0.20 + 0.93 MeV) are studied. It is established that the inversion of the radiation-induced plastic effect occurs at a characteristic irradiation time τ_c = 75 min; i.e., irradiation of silicon single crystals for a time τ < τ_c leads to nonmonotonic reversible hardening, whereas nonmonotonic reversible softening is observed under irradiation for a time τ > τ_c. It is demonstrated that there exists a correlation between the nonmonotonic dependences of the microhardness and the concentration of electrically active defects at acceptor levels with energies E _c ? 0.11 eV, E _c ? 0.13 eV, and E _c ? 0.18 eV on the irradiation time.     

Spectra and mean energies of prompt neutrons from <Superscript>238</Superscript>U fission induced by primary neutrons of energy in the region <Emphasis Type="Italic">E</Emphasis><Subscript><Emphasis Type="Italic">n</Emphasis></Subscript><20 MeV

The time-of-flight technique is used to measure the ratios R(E, E _n )=N(E, E _n )/N_Cf(E) of the normalized (to unity) spectra N(E, E _n ) of neutrons accompanying the neutron-induced fission of ²³⁸U at primary-neutron energies of E _n =6.0 and 7.0 MeV to the spectrum N_Cf(E) neutrons from the spontaneous fission of ²⁵²Cf. These experimental data and the results of their analysis are discussed together with data that were previously obtained for the neutron-induced fission of ²³⁸U at the primary energies of E _n =2.9, 5.0, 13.2, 14.7, 16.0, and 17.7 MeV.     

Almost mobility edges and the existence of critical regions in one-dimensional quasiperiodic lattices

We study a one-dimensional quasiperiodic system described by the Aubry–André model in the small wave vector limit and demonstrate the existence of almost mobility edges and critical regions in the system. It is well known that the eigenstates of the Aubry–André model are either extended or localized depending on the strength of incommensurate potential V being less or bigger than a critical value V _c , and thus no mobility edge exists. However, it was shown in a recent work that for the system with V < V _c and the wave vector α of the incommensurate potential is small, there exist almost mobility edges at the energy E _c±, which separate the robustly delocalized states from “almost localized” states. We find that, besides E _c±, there exist additionally another energy edges E _c′±, at which abrupt change of inverse participation ratio (IPR) occurs. By using the IPR and carrying out multifractal analyses, we identify the existence of critical regions among |E _c±|?≤?|E|?≤?|E _c′±| with the mobility edges E _c± and E _c′± separating the critical region from the extended and localized regions, respectively. We also study the system with V > V _c , for which all eigenstates are localized states, but can be divided into extended, critical and localized states in their dual space by utilizing the self-duality property of the Aubry–André model.     

Extended <Emphasis Type="Italic">E</Emphasis>(5) and <Emphasis Type="Italic">X</Emphasis>(5) symmetries: Series of models providing parameter-independent predictions

The E(5) symmetry describes nuclei related to the U(5)-SO(6) phase transition, while the X(5) symmetry is related to the U(5)-SU(3) phase transition. First, a chain of potentials interpolating between the U(5) symmetry of the five-dimensional harmonic oscillator and the E(5) symmetry is considered. Parameter-independent predictions for the spectra and B(E2) values of nuclei with R₄ = E(4)/E(2) ratios of 2.093, 2.135, and 2.157 (compared to the ratio of 2.000 of the U(5) case and the ratio of 2.199 of the E(5) case) are derived numerically and compared to existing experimental data, suggesting several new experiments. TheX(5) symmetry describes nuclei characterized byR₄=2.904.Using the same separation of variables of the original Bohr Hamiltonian as in X(5), an exactly soluble model with R₄=2.646 is constructed and its parameter-independent predictions are compared to existing spectra and B(E2) values. In addition, a chain of potentials interpolating between this new model and the X(5) symmetry is considered. Parameter-independent predictions for the spectra and B(E2) values of nuclei with R₄ ratios of 2.769, 2.824, and 2.852 are derived numerically and compared to existing experimental data, suggesting several new experiments.     

Elektron-Photon-Kaskaden in Blei

A Monte-Carlo program has been used for the calculation of electron-photon cascade showers in lead. Bremsstrahlung, electron-electron scattering, multiple scattering, ionization loss, pair creation, Compton effect, and photoelectric effect are taken into account, with empirically corrected values for the cross-sections of these processes. Electrons are followed down toE _e =1,5 MeV and photons toE _γ =0,25. After a comparison of the Monte-Carlo results with available experimental data, the following distributions for electrons and photons are presented for primary electrons incident on lead with energiesE ₀=100, 200, 400 and 1000 MeV and depthst ranging from 0,5 to 25X ₀:

1. 1.
   Number of particles as function of deptht for various cut-off energiesE betweenE _e (orE _γ resp.) up toE=0,9·E ₀. Interpolation formulas are given for the height and position of the maxima of the distributions mentioned before.     
   
   

Fine Structure of Beta Decay Strength Function and Anisotropy of Isovector Nuclear Dencity Component Oscillations in Deformed Nuclei

The experimental measurement data on the fine structure of beta-decay strength function S_β(E) in spherical, transitional, and deformed nuclei are analyzed. Modern high-resolution nuclear spectroscopy methods made it possible to identify the splitting of peaks in S_β(E) for deformed nuclei. By analogy with splitting of the peak of E1 giant dipole resonance (GDR) in deformed nuclei, the peaks in S_β(E) are split into two components from the axial nuclear deformation. In this report, the fine structure of S_β(E) is discussed. Splitting of the peaks connected with the oscillations of neutrons against protons (E1GDR), of proton holes against neutrons (peaks in S_β(E) of β⁺/EC-decay), and of protons against neutron holes (peaks in S_β(E) of β^–-decay) is discussed.     

Treatment of pairing in small systems by Green functions

A finite system of fermions with pairing interaction is treated by the Green function method. It is shown that a finite number of “bound pairs” must be assumed to get the correct properties of the system in that region of the interaction strength where the BCS-solution is incorrect. Also the difference betweenE ₀(N+2)?E ₀(N) andE ₀(N)?E ₀(N?2),E ₀(N) being the ground state energy of theN-particle system, has to be considered. The formulae derived give an interpolation between the region where perturbation theory applies and the region of validity of the BCS-equations.     

<Emphasis Type="Italic">N</Emphasis>-shaped voltage-current characteristic and current oscillations in Sm<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript> Sr<Subscript>x</Subscript>MnO<Subscript>3</Subscript> manganite

The voltage-current characteristics (VCC) of Sm_1?xSr_x MnO₃ samples with x=0.425 and x=0.450 were experimentally studied at a temperature of 77 K in pulsed and constant electric (E) and magnetic (H) fields up to 10 kOe for the H‖E and H⊥E orientations. N-shaped VCCs and high-frequency (up to 3 MHz) current oscillations were observed. It was found that the effect of colossal magnetoresistance had a threshold character and was smoothly reduced to zero with E→0.     

Energy spectra of secondary particles in γ families and their sensitivity to the spectrum of primary cosmic rays

Spectra of secondary particles (γ-rays) in γ-families detected in the X-ray chambers in the Pamirs (H = 600 g cm^?2) have been analyzed. These γ-ray spectra show a bend at the energy E* _γ ≈ (ΣE _γ )^min, where (ΣE _γ )^min is the lowest total energy of γ-rays in the families above which γ-families were selected. The bend is not related to the knee in the spectrum of primary particles; it is due to the use of the ΣE _γ selection criterion. The E _γ spectrum slope is sensitive to the spectrum of the primary cosmic rays in the region E _γ ≥ (ΣE _γ )^min.     

High-pressure behavior of the bond-bending mode of AIN

Lattice vibrations of the wurtzite-type AIN have been studied by Raman spectroscopy under high-pressure up to the phase transition to the rock salt structure at 20 GPa. Five fundamental bands E ₂ ² , A₁(TO), E₁(TO), A₁(LO), and E₁(LO) have a strong, positive pressure shift, whereas the shift of the low-frequency E ₂ ¹ band is weakly positive. We have found that the bond-bending mode has a positive mode Grüneisen parameter γ_i = 0.04, which is qualitatively consistent with the recently reported value γ_i = 0.12 [21]. Thus, we confirm that AIN remains stable with respect to the bond-bending mode, while in most tetrahedral semiconductors, bond-bending modes soften on compression. Experimental results are compared with the first-principle calculations.     

Electric quadrupole moments of light nuclei and transition probabilities for them in the multiquantum approximation of the orthogonal scheme

A method for calculating electric quadrupole moments of light nuclei and probabilities of electric quadrupole transitions in them in the multiquantum approximation of the orthogonal scheme is proposed. Specific calculations of these quantities are performed for the ₄ ⁸ Be nucleus with allowance for all U(3(A ? 1)) states characterized by the λ = [44] Young diagram, the quantum numbers K _min and K _min + 2 of the O(3A ? 1)) group, and the number E = K + 2N (N = 0, 1, …, 9) of oscillator quanta. It is shown that an extension of the basis from the E = K _min to the E = K _min + 2 approximation leads to an increase of 15 to 45% in the electric quadrupole moments and to an increase in the transition probabilities B(E2) by a factor of 1.6 to 2.8. The inclusion of E = K + 2N (N = 0, 1, …), states involving multiquantum excitations (ρ excitations) increases additionally the results by 10 to 30%. The results of these calculations are compared with their counterparts obtained in the multiquantum approximation of the unitary scheme.     

Effects of nonstoichiometry and ordering on the basic lattice constant of vanadium carbide VC<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>

The effect of nonstoichiometry and ordering on the lattice constant a _B1 of the basic lattice of vanadium carbide VC _y (0.65 < y < 0.875) is studied. A change in the lattice constant of disordered carbide VC _y at the reduction of the carbon content is considered using the direction of static displacements of atoms near a vacancy. A model for the calculation of the basic lattice constant a _B1 of vanadium carbide is proposed taking into account nonstoichiometry and ordering. It is shown that the ordering of vanadium carbide VC _y with the formation of V₆C₅ and V₈C₇ superstructures results in an increase in the basic lattice constant as compared to disordered carbide.     

Properties of strained TaS<Subscript>3</Subscript> samples in the state of charge density wave and in the normal state

The uniaxial strain of quasi-one-dimensional conductor whiskers of orthorhombic TaS₃ at a strain higher than ε _c ~ 0.8% leads to a sharp increase in the coherence of the properties of a charge density wave (CDW), which manifests itself in its motion in fields higher than threshold field E _t . During uniaxial elongation, TaS₃ is shown to exhibit the following unusual properties even in weak fields: Peierls transition temperature T _P depends nonmonotonically on ε, one-dimensional fluctuations weaken near T _P , and the coherence length of a charge density increases at T < T _P . Investigations in fields higher than E _t show that the ultracoherent properties of CDW exist in a wide temperature range and are retained when temperature increases up to T _P . These properties of CDW make it possible to observe a sharp increase in E _t near T _P and an almost jumplike increase in E _t at T < 90 K. The increase in E _t at T _P is explained by a decrease in the coherence volume of CDW because of a fluctuational suppression of the Peierls gap.     

On the Choice of a Distributed Basis Set in Calculations of Transition-Dipole Moments in the One-Determinant Approximation

The so-called “asymptotic projection technique” developed in previous papers of the authors is applied to the calculation of electronic transition-dipole moments (TDMs) in the one-determinant approximation between states of the same spin and spatial symmetry. The basic equations of the method and specific features of their application to a TDM calculation are briefly discussed. The attention focusses on the choice of a finite one-particle basis set. For this purpose, two possible algorithms for constructing distributed basis sets are proposed. In the first of them, the construction is based on minimization of the Hartree–Fock energy (E_HF) with respect to nonlinear basis set parameters. In the second case, the parameters are determined by minimizing the functional E = E_HF + E_MP2, which includes the electron correlation through the second order of Møller–Plesset perturbation theory (Е_МР2). On the whole, the results of calculations in both basis sets are in agreement with high-accuracy calculations performed by configuration interaction methods. The basis set adapted for E = E_HF + E_MP2 significantly improves the accuracy as compared to the basis set of the first type.     

Zum Energiespektrum der isotropen hydromagnetischen Turbulenz

The physical consequences emerging from a theory stated byKraichnan are considered with regard to isotropic hydromagnetic turbulence. This theory involves the direct-interaction approximation retaining the phase correlation within each triad of Fourier amplitudes. These interactions are suggested to be very important in hydromagnetic turbulence. Hydrodynamic as well as magnetic impulse-response function and time-correlation are unequivocally the same. This result suggests the existence of a universal equilibrium range. Within the inertial range the total energy spectrumE _g (k)=E(k)+E _m (k) obeys the same law as in hydrodynamic turbulenceE(k). The valueE _m (k)≈E(k) corresponds roughly to maximum energy flux through this range. The magnetic energy flux decreases rapidly for eddies with larger wave-numbers within the range of ohmic ? viscous dissipation.     

Deformation of a charge density wave in the vicinity of a point contact with a normal metal

The current-voltage characteristics of Cu-K_0.3MoO₃ point contacts between a metal and a semiconductor with a charge density wave (CDW) are studied for various diameters of the contacts in a wide range of temperatures T and voltages V. In the interval 80 K ? T ? 150 K, the current-voltage characteristics are correctly described in the framework of a semiconductor model: screening of an external electric field causes CDW deformation, shifts the chemical potential of quasiparticles, and changes the point contact resistance. It is shown that the chemical potential is above the middle of the Peierls gap in equilibrium and approaches the middle upon an increase in temperature. The current-voltage characteristics of point contacts with a diameter d ? 100 Å exhibit a sharp decrease in resistance for |V| > V _t , which is associated with the beginning of local CDW sliding within the contact region. The V _t (d, T) dependence can be explained by the size effect in the CDW phase slip.     

Electrical and material properties of hydrothermally grown single crystal (111) UO<Subscript>2</Subscript>

The semiconductor and optical properties of UO₂ are investigated. The very long drift carrier lifetimes, obtained from current–voltage I(V) and capacitance–voltage C(V) measurements, along with the well-defined optical properties provide little evidence of an abundance of material defects away from the surface region. Schottky barrier formation may be possible, but very much dependent on the choice of contact and surface stoichiometry and we find that Ohmic contacts are in fact favored. Depth resolved photoemission provided evidence of a chemical shift at the surface. Density functional theory, with the Heyd-Scuseria-Ernzerhof (HSE) functional, indicates a band gap of a 2.19 eV and an anti-ferromagnetic ground state. Ellipsometry measurements indicates at UO₂ is relatively isotropic with a band gap of approximately 2.0 eV band gap, consistent with theoretical expectations.