Search results for "Crystallographic"

Possible superlattice formation in high-temperature treated carbonaceous MgB2 at elevated pressure

2003

We report indications of a phase transition in carbonaceous MgB2 above 9 GPa at 300 K after stress relaxation by laser heating. The transition was detected using Raman spectroscopy and X-ray diffraction. The observed changes are consistent with a second-order structural transition involving a doubling of the unit cell along c and a reduction of the boron site symmetry. Moreover, the Raman spectra suggest a reduction in electron-phonon coupling in the slightly modified MgB2 structure consistent with the previously proposed topological transition in MgB2. However, further attributes including deviatoric stress, lattice defects, and compositional variation may play an important role in the obs…

Luminescence from nearly isolated surface defects in silica nanoparticles

2015

A structured emission/excitation pattern, proper of isolated defects, arises in a vacuum from silica nanoparticles. The luminescence, centered around 3.0-3.5 eV, is characterised by a vibronic progression due to the phonon coupling with two localised modes of frequency  ∼1370 cm(-1) and  ∼360 cm(-1), and decays in about 300 ns at 10 K. On increasing the temperature, the intensity and the lifetime decrease due to the activation of a non-radiative rate from the excited state. Concurrently, the temperature dependence of the lineshape evidences the low coupling with non-localised modes of the matrix (Huang-Rhys factor S ~ 0.2) and the poor influence of the inhomogeneous broadening. These findin…

Computer Modeling of Defects and Surfaces in Advanced Perovskite Ferroelectrics

2000

The (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces. Calculated optical properties of basic point defects – F-type centres and hole polarons – in KNbO3 are used for the interpretation of available experimental data.

Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

2021

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as…

Back Cover: First-principles calculations of point defects in inorganic nanotubes (Phys. Status Solidi B 4/2013)

2013

Hydrogen activation with perfluorinated organoboranes: 1,2,3-tris(pentafluorophenyl)-4,5,6,7-tetrafluoro-1-boraindene

2013

The perfluorinated boraindene was synthesized and fully characterized. Both computational and crystallographic data show that is antiaromatic. Compound was shown to react reversibly with H2 and to catalyse the hydrogenation of cyclohexene. The mechanism of catalysis was probed experimentally and computationally.

DISORDERING MECHANISMS OF THE Cu(110) SURFACE

1994

We review recent theoretical work on the various disordering mechanisms of the Cu(110) surface. In these studies the properties of the surface, from the onset of enhanced anharmonicity in surface vibrations up to bulk melting point T M , have been studied using molecular dynamics and lattice-gas Monte Carlo methods with many-body interactions derived from the effective medium theory. Well after the onset of enhanced out-of-plane surface vibrations, clustering of surface defects is found to induce a roughening transition at T≈0.81T M , and surface premelting is found to occur at T≈0.97T M . These results suggest, that these transitions can both appear at Cu(110). The general picture of diso…

Microscopic defects and impurity analyses of multicrystalline silicon solar cells from different manufacturing routes

2013

It is important to fully understand the physical behavior of solar cells made by materials from alternative process routes. Solar cells from Elkem Solar Grade Silicon and standard polysilicon have been investigated with light beam induced current and electroluminescence imaging. The low efficiency regions have been further analyzed by Scanning Electron Microscopy under different imaging modes. It was found that cell regions of low performance had undergone plastic deformations resulting in the creation of crystalline defects appearing as subgrain patterns. Similar patterns were observed in both ESS™ and standard polysilicon. Energy-dispersive X-ray spectroscopy (EDS) and electron backscatte…

OPTICAL PROPERTIES OF DEFECTS IN SILICA

2000

The optical properties of point defects are frequently the most important parameter in applications of glassy silica. They are relatively easy to measure on standard spectrophotometers and yield direct information on the quality of practical silica-based devices, e.g., attenuation of fiber-optic waveguides or ultraviolet (UV)- transmitting windows. However, optical measurements alone usually do not give enough information to establish the origin and atomic structure of the respective point defects.

Spectroscopic studies of the origin of the radiation-induced degradation in phosphorous-doped optical fiber and preforms

2010

In this paper, we study the radiation-induced point defects related to the phosphorus element that is commonly used to improve the optical properties of silica-based glasses but is responsible of a dramatic increase in their radiation sensitivity. To this aim, the influence of x-ray irradiation on prototype phosphorus-doped canonical fibers and their related preforms was investigated by in situ radiation induced attenuation (RIA), optical absorption, and electron spin resonance (ESR) spectroscopy. The RIA spectra in the (1.5-5 eV) range, can be explained by the presence of at least three absorption bands induced by radiation exposure. Additionally the X-dose dependence of such bands was stu…