Fast mapping of inhomogeneities in the popular metallic perovskite Nb:SrTiO3 by confocal Raman microscopy

Confocal Raman microscopy was applied in order to investigate the homogeneity of donor doping in Nb:SrTiO₃ single crystals. Measurements of local Raman spectra revealed a systematic relation between the intensity of the Raman signal and the donor content of the crystals. We successfully elaborated a correspondence between the electronic structure and the intensity of the Raman lines using a crystal with macroscopic inhomogeneity as a demonstration sample. By mapping the distribution of the intensity of the Raman signal, we identified a characteristic inhomogeneous structure related to the presence of clusters with sizes of 5 µm to 20 µm, indicating inhomogeneous donor distribution caused by flaws introduced during crystal growth. Hence, we propose confocal Raman microscopy as a convenient technique for investigating the homogeneity and quality of doped perovskite surfaces, which are needed for various technological applications. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction method

The accurate computation of anharmonic vibrational states for medium to large molecules is a requirement for the detailed understanding of nonlinear multidimensional infrared spectra and the dynamical information encoded in them. The vibrational configuration interaction (VCI) method constitutes a particularly promising tool in this respect. It is generally hampered though by its unfavorable scaling with respect to system size. We analyze the scaling behavior of several well‐known as well as some new approximate VCI schemes in detail, which are complementary to the class of configuration selection schemes developed recently. We find that the combination of a configuration space partitioning, possibly based on configuration selection, with energetic thresholding and resonance screening provides an efficient scheme for the reduction of computational effort involved in VCI calculations while at the same time maintaining sufficient accuracy for the vibrational energies. © 2012 Wiley Periodicals, Inc.     

Statistics of power injection in a plate set into chaotic vibration

A vibrating plate is set into a chaotic state of wave turbulence by either a periodic or a random local forcing. Correlations between the forcing and the local velocity response of the plate at the forcing point are studied. Statistical models with fairly good agreement with the experiments are proposed for each forcing. Both distributions of injected power have a logarithmic cusp for zero power, while the tails are Gaussian for the periodic driving and exponential for the random one. The distributions of injected work over long time intervals are investigated in the framework of the fluctuation theorem, also known as the Gallavotti-Cohen theorem. It appears that the conclusions of the theorem are verified only for the periodic, deterministic forcing. Using independent estimates of the phase space contraction, this result is discussed in the light of available theoretical framework.     

A vibrational approach to node centrality and vulnerability in complex networks

We propose a new measure of vulnerability of a node in a complex network. The measure is based on the analogy in which the nodes of the network are represented by balls and the links are identified with springs. We define the measure as the node displacement, or the amplitude of vibration of each node, under fluctuation due to the thermal bath in which the network is supposed to be submerged. We prove exact relations among the thus defined node displacement, the information centrality and the Kirchhoff index. The relation between the first two suggests that the node displacement has a better resolution of the vulnerability than the information centrality, because the latter is the sum of the local node displacement and the node displacement averaged over the entire network.     

Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

It is shown that the electronic virial-based correlation should be used to estimate bonding contributions to the rigidity of molecular vibrations in crystals.