786 research outputs found
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 SiO
Cobalt and manganese ions are implanted into SiO 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 valence band, finding it comparable to Mn and Co monoxides. Further, we
find an increasing reduction in the SiO 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
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
Hunting long-lived gluinos at the Pierre Auger Observatory
Eventual signals of split sypersymmetry in cosmic ray physics are analyzed in
detail. The study focusses particularly on quasi-stable colorless R-hadrons
originating through confinement of long-lived gluinos (with quarks,
anti-quarks, and gluons) produced in pp collisions at astrophysical sources.
Because of parton density requirements, the gluino has a momentum which is
considerable smaller than the energy of the primary proton, and so production
of heavy (mass ~ 500 GeV) R-hadrons requires powerful cosmic ray engines able
to accelerate particles up to extreme energies, somewhat above 10^{13.6} GeV.
Using a realistic Monte Carlo simulation with the AIRES engine, we study the
main characteristics of the air showers triggered when one of these exotic
hadrons impinges on a stationary nucleon of the Earth atmosphere. We show that
R-hadron air showers present clear differences with respect to those initiated
by standard particles. We use this shower characteristics to construct
observables which may be used to distinguish long-lived gluinos at the Pierre
Auger Observatory.Comment: 13 pages revtex, 9 eps figures. A ps version with high resolution
figures is available at
http://www.hep.physics.neu.edu/staff/doqui/rhadron_highres.p
Octahedral conversion of a-SiO2-host matrix by pulsed ion implantation
This is the abstract. The results of measurements of X-ray photoelectron
spectra (XPS) of a-SiO2-host material after pulsed implantation with [Mn+] and
[Co+, Mn+]-ions as well as DFT-calculations are presented. The low-energy shift
is found in XPS Si 2p and O 1s core-levels of single [Mn+] and dual [Co+, Mn+]
pulsed ion-implanted a-SiO2 (E = 30 keV, D = 2*10^17 cm^-2) with respect to
those of untreated a-SiO2.The similar changes are found in XPS Si 2p and O 1s
of stishovite compared to those of quartz. This means that the pulsed
ion-implantation induces the local high pressure effect which leads to an
appearance of SiO6-structural units in alpha-SiO2 host, forming
"stishovite-like" local atomic structure. This process can be described within
electronic bonding transition from the four-fold "quartz-like" to six-fold
"stishovite-like" high-pressure phase in SiO2 host-matrix. It is found that
such octahedral conversion depends on the fluence and starts with doses higher
than D = 3*10^16 cm^-2.Comment: 15 pages, 6 figures, 1 table, accepted in phys. stat. solidi (b
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