The MRO-accompanied modes of Re-implantation into SiO2-host matrix: XPS and DFT based scenarios

The following scenarios of Re-embedding into SiO2-host by pulsed Re-implantation were derived and discussed after XPS-and-DFT electronic structure qualification: (i) low Re-impurity concentration mode -> the formation of combined substitutional and interstitial impurities with Re2O7-like atomic and electronic structures in the vicinity of oxygen vacancies; (ii) high Re-impurity concentration mode -> the fabrication of interstitial Re-metal clusters with the accompanied formation of ReO2-like atomic structures and (iii) an intermediate transient mode with Re-impurity concentration increase, when the precursors of interstitial defect clusters are appeared and growing in the host-matrix structure occur. An amplification regime of Re-metal contribution majority to the final Valence Band structure was found as one of the sequences of intermediate transient mode. It was shown that most of the qualified and discussed modes were accompanied by the MRO (middle range ordering) distortions in the initial oxygen subnetwork of the a-SiO2 host-matrix because of the appeared mixed defect configurations.Comment: 19 pages, 7 figures, accepted to J. Alloys and Compound

Electronic band gap reduction and intense luminescence in Co and Mn ion-implanted SiO2_2

Cobalt and manganese ions are implanted into SiO$_2$ over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation concentrations. For all concentrations studied here, Mn ions remain in interstitial locations and do not cluster. Using resonant x-ray emission spectroscopy and Anderson impurity model calculations, we determine the strength of the covalent interaction between the interstitial ions and the SiO$_2$ valence band, finding it comparable to Mn and Co monoxides. Further, we find an increasing reduction in the SiO$_2$ electronic band gap for increasing implantation concentration, due primarily to the introduction of Mn- and Co-derived conduction band states. We also observe a strong increase in a band of x-ray stimulated luminescence at 2.75 eV after implantation, attributed to oxygen deficient centers formed during implantation.Comment: 8 pages, 6 figure

Vibrations induced by different charged oxygen vacancies in quartz-like GeO2

We have studied local configurations and vibrations of oxygen vacancies in different charged states in α-quartz GeO2 by computer simulation. First-principles potential of the Buckingham type has been used in calculations. The investigation of the lattice dynamics in defective crystal is performed using the phonon local density of states. The calculation of the densities of states is facilitated with Lanczos recursion. Frequencies of localized vibrations induced by oxygen vacancies are determined. © 2013 Elsevier B.V. All rights reserved

The Spectral Shape and Photon Fraction as Signatures of the GZK-Cutoff

With the prospect of measuring the fraction of arriving secondary photons, produced through photo-pion energy loss interactions of ultra high energy cosmic ray (UHECR) protons with the microwave background during propagation, we investigate how information about the local UHECR source distribution can be inferred from the primary (proton) to secondary (photon) ratio. As an aid to achieve this, we develop an analytic description for both particle populations as a function of propagation time. Through a consideration of the shape of the GZK cut-off and the corresponding photon fraction curve, we investigate the different results expected for both different maximum proton energies injected by the sources, as well as a change in the local source distribution following a perturbative deformation away from a homogeneous description. At the end of the paper, consideration is made as to how these results are modified through extra-galactic magnetic field effects on proton propagation. The paper aims to demonstrate how the shape of the cosmic ray flux in the cut-off region, along with the photon fraction, are useful indicators of the cutoff origin as well as the local UHECR source distribution.Comment: Accepted for publication in PRD, 12 pages, 9 figure

Interstitial-oxygen induced localized vibrational properties in alpha-quartz

Local configurations and localized vibrations of oxygen interstitials in different charged states in alpha-quartz are investigated by computer calculations. First-principle potentials of the Buckingham type have been used in numerical modeling. The study of the lattice dynamics in defective crystal is performed using the phonon local density of states. Frequencies of localized vibrations induced by oxygen interstitials are determined. It is shown that the atomic configuration, type, number and frequency of localized vibrations depend on the sign and magnitude of the interstitial atom charge. © 2012 Elsevier B.V

Comparative Analysis of the Electronic Energy Structure of Nanocrystalline Polymorphs of Y2O3 Thin Layers: Theory and Experiments

The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average grain size of ~10-14 nm both for cubic and monoclinic studied structures. Density Functional Theory (DFT) based simulations demonstrate insignificant differences of electronic structure of these phases in the bulk and on the surfaces. Theoretical modeling also pointed out the significant broadening of valence and conductive bands caused by means of energy levels splitting in agreement with experimental data (X-ray photoelectron and photoluminescence spectra). The presence of various intrinsic and extrinsic defects (including surface adsorption of carbon mono- and dioxide) does not promote visible changes in electronic structure of Y2O3 surface for both studied phases. Optical absorption and luminescence measurements indicate insignificant bandgap reduction of Y2O3 nanocrystalline layers and the very little contribution from defect states. Simulation of extrinsic compression and expanding demonstrate stability of the electronic structure of nanocrystalline Y2O3 even under significant strain. Results of comprehensive studies demonstrate that yttrium oxide based nanocrystalline layers are prospective for various optical applications as a stable material.Comment: 24 pages, 13 figures, accepted to Applied Surface Scienc

Uncommon 2D Diamond-like Carbon Nanodots Derived from Nanotubes: Atomic Structure, Electronic States and Photonic Properties

In this article, we report the results of relatively facile fabrication of carbon nanodots from single-walled and multi-walled carbon nanotubes (SWCNT and MWCNT). The results of X-ray photoelectron spectroscopy (XPS) and Raman measurements show that the obtained carbon nanodots are quasi-two-dimensional objects with a diamond-like structure. Based on the characterization results, a theoretical model of synthesized carbon nanodots was developed. The measured absorption spectra demonstrate the similarity of the local atomic structure of carbon nanodots synthesized from single-walled and multi-walled carbon nanotubes. However, the photoluminescence (PL) spectra of nanodots synthesized from both sources turned out to be completely different. Carbon dots fabricated from MWCNTs exhibit PL spectra similar to nanoscale carbon systems with sp3 hybridization and a valuable edge contribution. At the same time nanodots synthesized from SWCNTs exhibit PL spectra which are typical for quantum dots with an estimated size of ~0.6-1.3 nm.Comment: 22 pages, 9 figures, to appear in PCC

Invariance Violation Extends the Cosmic Ray Horizon ?

We postulate in the present paper that the energy-momentum relation is modified for very high energy particles to violate Lorentz invariance and the speed of photon is changed from the light velocity c. The violation effect is amplified, in a sensitive way to detection, through the modified kinematical constraints on the conservation of energy and momentum, in the absorption process of gamma-rays colliding against photons of longer wavelengths and converting into an electron-positron pair. For gamma-rays of energies higher than 10 TeV, the minimum energy of the soft photons for the reaction and then the absorption mean free path of gamma-rays are altered by orders of magnitude from the ones conventionally estimated. Consideration is similarly applied to high energy cosmic ray protons. The consequences may require the standard assumptions on the maximum distance that very high energy radiation can travel from to be revised.Comment: 14 pages, 1 figure, to be published in Ap J Letter