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.     

Dark solitons in mode-locked lasers

Dark soliton formation in mode-locked lasers is investigated by means of a power-energy saturation model that incorporates gain and filtering saturated with energy, and loss saturated with power. It is found that general initial conditions evolve (mode-lock) into dark solitons under appropriate requirements also met in experimental observations. The resulting pulses are essentially dark solitons of the unperturbed nonlinear Schr?dinger equation. Notably, the same framework also describes bright pulses in anomalous and normally dispersive lasers.     

On q-Deformed $${{\mathfrak{gl}}_{\ell+1}}$$-Whittaker Function III

In this paper, we identify q-deformed \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Whittaker functions with a specialization of the Macdonald polynomials. This provides a representation of q-deformed \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Whittaker functions in terms of the Demazure characters of affine Lie algebra [^(\mathfrakgl)]_l+1{\widehat{\mathfrak{gl}}_{\ell+1}}. We also define a system of dual Hamiltonians for q-deformed \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Toda chains and give a new integral representation for the q-deformed \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Whittaker functions. Finally, we represent the q-deformed \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Whittaker function as a matrix element of a quantum torus algebra.     

Braided differential operators on quantum algebras

We propose a general scheme of constructing braided differential algebras via algebras of “quantum exponentiated vector fields” and those of “quantum functions”. We treat a reflection equation algebra as a quantum analog of the algebra of vector fields. The role of a quantum function algebra is played by a general quantum matrix algebra. As an example we mention the so-called RTT algebra of quantized functions on the linear matrix group GL(m)$GL\left(m\right)$. In this case our construction essentially coincides with the quantum differential algebra introduced by S. Woronowicz. If the role of a quantum function algebra is played by another copy of the reflection equation algebra we get two different braided differential algebras. One of them is defined via a quantum analog of (co)adjoint vector fields, the other algebra is defined via a quantum analog of right-invariant vector fields. We show that the former algebra can be identified with a subalgebra of the latter one. Also, we show that “quantum adjoint vector fields” can be restricted to the so-called “braided orbits” which are counterparts of generic GL(m)$GL\left(m\right)$-orbits in gl^∗(m)$g{l}^{\ast }\left(m\right)$. Such braided orbits endowed with these restricted vector fields constitute a new class of braided differential algebras.     

Analysis of Compression Stress of a Filler and Bending of a Sandwich Panel under Multipoint Loading

The distribution of transverse stresses in the midlayer of a composite sandwich panel under multipoint loading is investigated. The stresses averaged across the thickness of a soft filler are estimated using a discrete model. Finite expressions for the compression of the filler along the length of the panel are derived by means of superposition of the local effects from the bending of face layers under an infinite system of transverse point forces constant across the panel thickness. The effects of compression and transverse extension of the filler, in the case of a high distribution frequency of these forces, i.e., when the distance between the forces is comparable to the panel thickness, are revealed. Compression of the panel by two systems of forces applied symmetrically or nonsymmetrically to the upper and lower faces is considered. The bending characteristics in the cases of loading with point forces and piecewise distributed loads are compared. The formulas obtained are used to determine the length of a small region on the panel surface for which the local effects from the distributed pressure and the point force are equivalent. The corresponding estimates are obtained in a closed form. The analysis, carried out with varied parameters of the structure, allows us to elucidate the peculiarities of the effect of discontinuous loads on the design characteristics in the local zones, using finite expressions derived by the operational method.     

Quantum chemical modeling of components of dye-sensitized solar cells

Ab initio approaches of quantum chemistry, including the fragment molecular orbital (FMO) method, as well as the multiconfigurational quasidegenerate perturbation theory (XMCQDPT2) and time-dependent density functional theory (TD DFT) were applied to compute optical spectra of a polyene dye molecule on the surface of titanium dioxide.