Large non-adiabatic hole polarons and matrix element effects in the angle-resolved photoemission spectroscopy of dielectric cuprates

It has been made an extention of the conventional theory based on the assumption of the well isolated Zhang-Rice singlet to be a first electron-removal state in dielectric copper oxide. One assumes the photohole has been localised on either small (pseudo)Jahn-Teller polaron or large non-adiabatic polaron enclosed one or four to five $CuO_4$ centers, respectively, with active one-center valent $(^{1}A_{1g}-{}^{1,3}E_{u})$ manifold. In the framework of the cluster model we have performed a model microscopic calculation of the ${\bf k}$-dependence of the matrix element effects and photon polarization effects for the angle-resolved photoemission in dielectric cuprate like $Sr_{2}CuO_{2}Cl_{2}$. We show that effects like the ''remnant Fermi surface'' detected in ARPES experiment for $Ca_{2}CuO_{2}Cl_{2}$ may be, in fact, a reflection of the matrix element effects, not a reflection of the original band-structure Fermi surface, or the strong antiferromagnetic correlations. The measured dispersion-like features in the low-energy part of the ARPES spectra may be a manifestation of the complex momentum-dependent spectral line-shape of the large PJT polaron response, not the dispersion of the well-isolated Zhang-Rice singlet in antiferromagnetic matrix.Comment: 16 pages, TeX, 9 eps figures adde

Phase equilibria and thermodynamic properties of oxide systems on the basis of rare earth, alkaline earth and 3d-transition (Mn, Fe, Co) metals. A short overview of

Review is dedicated studies of phase equilibria in the systems based on rare earth elements and 3d transition metals. It’s highlighted several structural families of these compounds and is shown that many were found interesting properties for practical application, such as high conductivity up to the superconducting state, magnetic properties, catalytic activity of the processes of afterburning of exhaust gases, the high mobility in the oxygen sublattice and more

Parametric Generation of Second Sound by First Sound in Superfluid Helium

We report the first experimental observation of parametric generation of second sound (SS) by first sound (FS) in superfluid helium in a narrow temperature range in the vicinity of $T_\lambda$. The temperature dependence of the threshold FS amplitude is found to be in a good quantitative agreement with the theory suggested long time ago and corrected for a finite geometry. Strong amplitude fluctuations and two types of the SS spectra are observed above the bifurcation. The latter effect is quantitatively explained by the discreteness of the wave vector space and the strong temperature dependence of the SS dissipation length.Comment: 4 pages, 4 postscript figures, REVTE

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

A method for calculating the rate constants for internal-conversion (k(IC)) and intersystem-crossing (k(ISC)) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k(IC) and k(ISC) for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq(3) and fac-Ir(ppy)(3), which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq(3) and fac-Ir(ppy)(3) agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.Peer reviewe

Formation of deformation substructures in FCC crystals under the influence of point defect fluxes

The article deals with sub-structural transformations in FCC crystals under the influence of point defect fluxes. Different relationships between accumulation of point defects in crystal and substructure transformations, in particular during the process of fragmented dislocation structure formation have been received

Structural features of highly stable reproducible C₆₀ fullerene aqueous colloid solution probed by various techniques

The method of preparation of highly stable reproducible C₆₀ fullerene aqueous colloid solution is described. The structural organization of C₆₀ fullerenes in aqueous solution was studied and analyzed in detail using various techniques such as chemical analysis, UV/VIS spectroscopy, atomic force and scanning tunneling microscopy, dynamic light scattering, and zeta potential method

Phase equilibria, crystal structure and oxygen nonstoichiometry of the complex oxides in Sm – (Sr, Ba) – (Co, Fe) – O systems

Received: 18.01.2018. Accepted: 14.02.2018. Published: 10.05.2018.Present paper contains available information on the phase equilibria in the Sm – (Sr, Ba) – (Co, Fe) – O systems, including the synthesis routes used, crystal structure, which is often depended on oxygen nonstoichiometry, the data on thermodynamic stability of complex oxides, the obtained results on the homogeneity ranges of solid solutions, formed in the systems, and graphical presentation of phase relations in a form of phase diagrams