Mean-square displacements of metal and boron atoms in crystal lattices of rare-earth hexaborides

The intensities of the I₄₁₀ and I₄₁₁ reflections of nine rare-earth hexaborides MB₆ (M=La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy) are experimentally studied in the temperature range 4.2–300 K. The mean-square displacements of metal and boron atoms are calculated from the temperature dependences of the intensities I₄₁₀(T) and I₄₁₁(T). The characteristic temperatures of the metal (θ_M) and boron (θ_B) sublattices of rare-earth hexaborides are determined in the Debye approximation. It is found that the characteristic temperatures decrease with an increase in the atomic number of the metal.     

Implementation of the linear augmented slater-type orbital method in the LDA + U approximation

The formalism of the linear augmented Slater-type orbital method in the LDA + U approximation is described. All the expressions necessary for the program implementation of this method are derived, and the electronic structure of the ferromagnetic compounds MeB₆ (Me = La, Gd) is calculated. The results obtained can be used in analyzing experimental data for rare-earth hexaborides.     

Electronic energy structure and x-ray spectra of wide-gap AlN and BN crystals and B<Subscript>x</Subscript>Al<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>N solid solutions

The electronic energy structure of 2H and 3C AlN and BN crystals and B_xAl_1?xN solid solutions is calculated on the basis of the local coherent potential method using the cluster version of the MT approximation and the theory of multiple scattering. The features of the electronic structure of 2H-AlN crystals are compared with x-ray K and L absorption and emission spectra of aluminum and nitrogen. An interpretation of these features is given. The concentration dependences of the width of the upper subband of the valence band and the band gap in B_xAl_1?xN solid solutions (x = 0.25, 0.5, 0.75) are investigated. Charge transfer from aluminum to nitrogen atoms is shown to occur and increase with boron doping in both crystallographic modifications.     

A consequence from the model description of a decomposing liquid mixture

In terms of representation [1] of a decomposing binary liquid mixture as a system of two coupled self-oscillators with partial frequencies ν _A and ν _B , the following conjecture is verified: given frequency ratios ν _A /ν _B and ν _A /ν _C for decomposing liquid mixtures A-B and A-C at the same temperature, it is possible to determine the ν _B /ν _C ratio, which is independent of the choice of the A component.     

Effect of metal vacancies on the band structure of Nb,Zr, and Y diborides

The band structure of nonstoichiometric layered diborides Me_0.75B₂ (Me=Nb, Zr, or Y) is calculated for the first time in the framework of the self-consistent full-potential linearized muffin-tin orbital (FLMTO) method, and the energies of formation of Me vacancies are estimated numerically. It is established that metal vacancies affect the electronic properties and energy states of Group III–V metal diborides in radically different ways. The superconducting properties of these diborides are discussed with due regard for the results obtained.     

Formation of lithium-like boron and nitrogen ions in the <Superscript>4</Superscript><Emphasis Type="Italic">P</Emphasis><Subscript>5/2</Subscript> state in gaseous media

We experimentally determined the fraction of α_v of lithium-like boron B²⁺ and nitrogen N⁴⁺ ions in the ⁴ P _5/2 state having a velocity of 3.6 au that are formed upon capture of two (α₂) electrons by hydrogen-like B⁴⁺ and N⁶⁺ ions and upon capture of one (α₁) electron by helium-like (1s2s)^1,3 S metastable B³⁺ and N⁵⁺ ions in gaseous media (H₂, He, N₂, Ar), as well as upon passage through a celluloid film. In light-element media (H₂, He), α₂ increases proportional to the target thickness T _g and reaches a maximum at T _g ≈ 10¹⁶ atom/cm² (for B ions, α₂ ≈ 0.2 in H₂ and α₂ ≈ 0.4 in He). For boron and nitrogen ions passing through thin layers of heavier gases (N₂, Ne), α₂ depends considerably more weakly on T _g , and, in Ar, becomes practically constant. It is assumed that, since hydrogen and helium do not contain electrons with parallel spins, autoionizing lithium-like ions are formed as a result of successive (one by one) capture of electrons, whereas, in the heavier gases, simultaneous capture of two electrons predominates. At T _g ～ 10¹⁵ atom/cm², the fraction α₁ of boron ions is the highest in He, ～0.15, and the lowest in Ar, ～0.07, being in qualitative agreement with calculations.     

A nonradiative intersystem crossing <Emphasis Type="Italic">S</Emphasis>(ππ*) ↝ <Emphasis Type="Italic">T</Emphasis>(ππ*) transition in dibenzo-<Emphasis Type="Italic">p</Emphasis>-dioxin

The probability of the nonradiative S-T intersystem crossing in dibenzo-p-dioxin is theoretically studied using a model for the vibronically induced spin-orbit coupling between electronic states and taking into account all out-of-plane vibrational modes. Several symmetry variants for the lowest S ₁(ππ*) singlet state are considered. In the case of g symmetry of this state, a provision is made for the possibility of its vibronic coupling with the nearest dipole-active singlet ¹ B _2u ππ* state. The rate constants K _ST of the S ₁ ? T(ππ*) transitions to the T ₁(³ B _3g ) state are estimated taking into account several intermediate triplet T _m (ππ*) states of g and u symmetry. For different symmetry types of the S ₁ state, the effect of K _ST on the fluorescence quantum yield ?_fl is discussed. The ¹ B _3g symmetry state is found to be the lowest S ₁ state. It is found that the main contribution to K _ST is made by the S ₁(¹ B _3g ) ? T ₄(³ A _g ) transition.     

Disorder effect on the quantum Hall effect in thin films of three-dimensional topological insulators

We numerically study the quantum Hall effect (QHE) in three-dimensional topological insulator (3DTI) thin film in the presence of the finite Zeeman energy g and the hybridization gap Δ under a strong magnetic field and disorder. For Δ = 0 but g ≠ 0, the Hall conductivity remains to be odd-integer quanti-zed σ _xy = ν(e ²/h) , where ν = 2? + 1 with ? being an integer. In the presence of disorder, the Hall plateaus can be destroyed through the float-up of extended levels toward the band center and the higher plateaus disappear first. The two central plateaus with ν = ± 1 around the band center are strongest against disorder scattering. With the increasing of the disorder strength, Hall plateaus are destroyed faster for the system with a weaker magnetic field. If g = 0 but Δ ≠ 0, there is a splitting of the central (n = 0) Landau level, yielding a new plateau with ν = 0, in addition to the original odd-integer plateaus. In the strong-disorder regime, the QHE plateaus can be destroyed due to the float-up of extended levels toward the band center. The ν = 0 plateau around the band center is strongest against disorder scattering, which eventually disappears. For both g ≠ 0 and Δ ≠ 0, the simultaneous presence of nonzero g and Δ causes the splitting of the degenerating Landau levels, so that all integer Hall plateaus ν = ? appear. The ν = 0,1 plateaus are the most stable ones. In the strong-disorder regime, all QHE states are destroyed by disorder, and the system transits into an insulating phase.     

Effect of collisions on the resonance vibrational polarizability of gaseous SF<Subscript>6</Subscript> and CF<Subscript>4</Subscript> molecules

The density dependences of the absorption cross sections and refractivity are experimentally studied for the SF₆ and CF₄ molecules in pure gases in the region of their ν₃ infrared vibrational-rotational antisymmetric modes. The dispersions of the refractive index are determined for both compounds by the Kramers-Kronig transformation of the spectral data obtained, and, for the SF₆ isotopomers, they are also measured by the method of two-color interferometry. Strong nonlinear dependences of optical parameters and their dispersions on the gas density are observed. The values of second optical virial coefficient B _R (ν) obtained for pure SF₆ are more than an order of magnitude greater than the values found earlier for mixtures of SF₆ with buffer rare gases. The results of calculations of the second virial coefficients of the absorption cross section and refractivity in terms of the DID model of interacting dipoles are in agreement with the experimental data in the band wings. Correlations between the behavior of the spectral dependence of functions B _R (ν) and the parameters of model intermolecular potentials used in the calculations are found.     

Vector correlations in the F + HD reaction

A theoretical study of the orientation of product rotational angular momenta for two chemical reaction channels: F + HD(ν _r = 0, j _r = 0) → HF(ν, j) + D and F + HD(ν _r = 0, j _r = 0) → DF(ν, j) + H at a E _coll = 78.54 meV collision energy was performed. Angular momentum orientation was described on the basis of irreducible tensor operators (state multipoles) expressed through anisotropy transfer coefficients, which contained quantum-mechanical scattering T matrices determined on the basis of exact solutions to quantum scattering equations obtained using the hyperquantization algorithm. The possibility of the existence of substantial orientation of the angular momentum of reaction products j in the direction perpendicular to the scattering plane was demonstrated. The dependences of differential reaction cross sections and state multi-poles on the ν and j quantum numbers were calculated and analyzed. A experimental scheme based on the multiphoton ionization method was suggested. The scheme can be used to detect predicted reaction product angular momentum orientation.     

The <Emphasis Type="Italic">np</Emphasis> interaction effects on the double-beta decay nuclear matrix elements for medium-mass nuclei

The quality of Hartree-Fock-Bogolyubov wave functions is tested by comparing the theoretically calculated results with the available experimental data for a number of spectroscopic properties like yrast spectra, reduced B(E2) transition probabilities, quadrupole moments, and g factors for the nuclei involved in 2νββ decay. It is observed that the np interactions vis-à-vis the deformations of the intrinsic ground states of medium-mass nuclei play a crucial role in the fine tuning of the nuclear matrix elementsM_2ν.     

Low-temperature heat capacity upon the transition from paramagnetic to ferromagnetic Heusler alloys Fe<Subscript>2</Subscript> <Emphasis Type="Italic">Me</Emphasis>Al (<Emphasis Type="Italic">Me</Emphasis> = Ti,V, Cr,Mn, Fe,Co, Ni)

The heat capacity of band magnets Fe₂MeAl (Me = Ti, V, Cr, Mn, Fe, Co, Ni) ordered in crystal structure L2₁ has been measured in the range 2 K ≤ T ≤ 50 K. The dependences of the Debye temperature Θ_D, the Sommerfeld coefficient γ, and the temperature-independent contribution to heat capacity C₀ on the number of valence electrons z in the alloys have been determined.     

Change in the lattice properties and melting temperature of a face-centered cubic iron under compression

All four parameters of the Mie–Lennard-Jones pair interatomic potential have been determined, and the state equation (P) and baric dependences of the lattice properties of an fcc iron are calculated using a previously proposed method. The dependences have been studied for the following properties: Debye temperature; the first, second, and third Gruneisen parameters; isothermal bulk modulus B _T and B′(P); isochoric specific heat C _v and C _v ′(P); isobaric specific heat C _p ; coefficient of thermal expansion α _p and α _p ′(P); specific surface energy σ and σ′(P). Calculations performed along two isotherms (1500 and 3000 K) have shown good agreement with the experimental data. Analytical approximations of the baric dependences for B′(P), α _p (P), C _p (P), and σ′(P) have been obtained, and it is shown that at P → ∞ the functions B _T (P) and σ(P) change linearly, while the functions α _p′(P) and C _p ′(P) tend to zero. The calculated baric dependence of the melting temperature shows good agreement with the experimental data.     

Nonzero Kronecker Coefficients and What They Tell us about Spectra

A triple of spectra (r ^A , r ^B , r ^AB ) is said to be admissible if there is a density operator ρ ^AB with \(({\rm Spec} \rho^{A}, {\rm Spec} \rho^{B}, {\rm Spec} \rho^{AB})=(r^A, r^B, r^{AB})\).How can we characterise such triples? It turns out that the admissible spectral triples correspond to Young diagrams (μ, ν, λ) with nonzero Kronecker coefficient g _μνλ [5, 14]. This means that the irreducible representation of the symmetric group V _λ is contained in the tensor product of V _μ and V _ν . Here, we show that such triples form a finitely generated semigroup, thereby resolving a conjecture of Klyachko [14]. As a consequence we are able to obtain stronger results than in [5] and give a complete information-theoretic proof of the correspondence between triples of spectra and representations. Finally, we show that spectral triples form a convex polytope.     

Temperature Dependence of the Thermal Conductivity of a Trapped Dipolar Bose-Condensed Gas

The thermal conductivity of a trapped dipolar Bose condensed gas is calculated as a function of temperature in the framework of linear response theory. The contributions of the interactions between condensed and noncondensed atoms and between noncondensed atoms in the presence of both contact and dipole-dipole interactions are taken into account to the thermal relaxation time, by evaluating the self-energies of the system in the Beliaev approximation. We will show that above the Bose-Einstein condensation temperature (T?>?T _BEC ) in the absence of dipole-dipole interaction, the temperature dependence of the thermal conductivity reduces to that of an ideal Bose gas. In a trapped Bose-condensed gas for temperature interval k _B T?<<?n ₀ g _B , E _p ?<<?k _B T (n ₀ is the condensed density and g _B is the strength of the contact interaction), the relaxation rates due to dipolar and contact interactions between condensed and noncondensed atoms change as \( {\tau}_{dd12}^{-1}\propto {e}^{-E/{k}_BT} \) and τ _c12?∝?T ^?5, respectively, and the contact interaction plays the dominant role in the temperature dependence of the thermal conductivity, which leads to the T ^?3 behavior of the thermal conductivity. In the low-temperature limit, k _B T?<<?n ₀ g _B , E _p ?>>?k _B T, since the relaxation rate \( {\tau}_{c12}^{-1} \) is independent of temperature and the relaxation rate due to dipolar interaction goes to zero exponentially, the T ² temperature behavior for the thermal conductivity comes from the thermal mean velocity of the particles. We will also show that in the high-temperature limit (k _B T?>?n ₀ g _B ) and low momenta, the relaxation rates \( {\tau}_{c12}^{-1} \) and \( {\tau}_{dd12}^{-1} \) change linearly with temperature for both dipolar and contact interactions and the thermal conductivity scales linearly with temperature.     

New boron barrelenes and tubulenes

The structure of a new class of boron nanostructures—barrelenes and tubulenes—based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B₈₀. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C _5v symmetry) and a metal (D _5h symmetry).     

Effect of doping by boron,carbon, and nitrogen atoms on the magnetic and photocatalytic properties of anatase

The effect of doping of titanium dioxide with the anatase structure by boron, carbon, and nitrogen atoms on the magnetic and optical properties and the electronic spectrum of this compound has been investigated using the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) band-structure method in the local spin density approximation explicitly including Coulomb correlations (LSDA + U) in combination with the semiempirical extended Hückel theory (EHT) method. The LSDA + U calculations of the electronic structure, the imaginary part of the dielectric function, the total magnetic moments, and the magnetic moments at the impurity atoms have been carried out. The diagrams of the molecular orbitals of the clusters Ti₃ X (X = B, C, N) have been calculated and the pseudo-space images of the molecular orbitals of the clusters have been constructed. The effect of doping on the nature and origin of photocatalytic activity in the visible spectral range and the specific features of the generation of ferromagnetic interactions in doped anatase have been discussed based on the analysis of the obtained data. It has been shown that, in the sequence TiO_{2 ? y} N _y → TiO_{2 ? y} C _y → TiO_{2 ? y} B _y (y = 1/16), the photocatalytic activity can increase with the generation of electronic excitations with the participation of impurity bands. The calculated magnetic moments for boron and nitrogen atoms are equal to 1 μ_B, whereas the impurity carbon atoms are nonmagnetic.     

Field Confinement Energy at a Nonlinear Interface between Nonlinear Defocusing Media

The dependences of the resistance of the layered quasi-one-dimensional semiconductor TiS₃ on the direction and magnitude of the magnetic field B have been measured. The anisotropy and angular dependences of the magnetoresistance indicate the two-dimensional character of the conductivity at T < 100 K. Below T₀ ≈ 50 K, the magnetoresistance for the directions of the field in the plane of the layers (ab plane) increases sharply, whereas the transverse magnetoresistance (B ∥ c) becomes negative. The results confirm the possibility of an electron phase transition to a collective state at T₀. The negative magnetoresistance (at B ∥ c) below T₀ is explained by the magnetic-field-induced suppression of two-dimensional weak localization. The positive magnetoresistance (at B ∥ ab) is explained by the effect of the magnetic field on the spectrum of electronic states.     

Sparse Hopfield network reconstruction with <Emphasis Type="Italic">ℓ</Emphasis><Subscript>1</Subscript> regularization

We propose an efficient strategy to infer sparse Hopfield network based on magnetizationsand pairwise correlations measured through Glauber samplings. This strategy incorporatesthe ? ₁ regularization into the Bethe approximation by aquadratic approximation to the log-likelihood, and is able to further reduce the inferenceerror of the Bethe approximation without the regularization. The optimal regularizationparameter is observed to be of the order ofM ^?ν where M is the numberof independent samples. The value of the scaling exponent depends on the performancemeasure. ν ? 0.5001 for root mean squared error measure whileν ? 0.2743 for misclassification rate measure. The efficiency of thisstrategy is demonstrated for the sparse Hopfield model, but the method is generallyapplicable to other diluted mean field models. In particular, it is simple inimplementation without heavy computational cost.     

Reciprocal Time Relation of Noncolliding Brownian Motion with Drift

We consider an N-particle system of noncolliding Brownian motion starting from x ₁≤x ₂≤…≤x _N with drift coefficients ν _j , 1≤j≤N satisfying ν ₁≤ν ₂≤…≤ν _N . When all of the initial points are degenerated to be zero, x _j =0, 1≤j≤N, the equivalence is proved between a dilatation with factor 1/t of this drifted process and the noncolliding Brownian motion starting from ν ₁≤ν ₂≤…≤ν _N without drift observed at reciprocal time 1/t, for arbitrary t>0. Using this reciprocal time relation, we study the determinantal property of the noncolliding Brownian motion with drift having finite and infinite numbers of particles.