Search results for "Kröger–Vink notation"
showing 5 items of 5 documents
Defects, Disorder, and Strong Electron Correlations in Orbital Degenerate, Doped Mott Insulators.
2015
We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic origin develops in the defect band and survives defect disorder for $e$-$e$ interaction strengths comparable to the defect potential and hopping integral values above a doping dependent threshold, otherwise only a pseudogap persists. These two regimes naturally emerge in the statistical distribution of gaps among different defect realizations, which turns out to be of Weibull type. Its shape parameter $k$ determines the exponent of the power-law dependence o…
Atomic scale DFT simulations of point defects in uranium nitride
2007
Atomic scale density functional calculations are used to predict the behaviour of defects in uranium mononitride (UN). Two different density functional codes (VASP and CASTEP) were employed with supercells containing from 8 to 250 atoms (providing a significant range of defect concentrations). Schottky and nitrogen Frenkel point defect formation energies, local lattice relaxations and overall lattice parameter change, as well as the defect induced electronic density redistribution, are discussed.
Intrinsic defect formation in amorphousSiO2by electronic excitation: Bond dissociation versus Frenkel mechanisms
2008
Two competing mechanisms of intrinsic defect formation in amorphous ${\text{SiO}}_{2}$ $(a{\text{-SiO}}_{2})$, i.e., the vacancy-interstitial (Frenkel) mechanism and Si-O bond dissociation to form silicon and oxygen dangling bonds, were compared under $\ensuremath{\gamma}$-ray electronic excitation. The Frenkel mechanism was found to be dominant. The concentrations of both kinds of defects strongly correlate with the degree of the structural disorder of $a{\text{-SiO}}_{2}$, providing experimental evidence that both types of intrinsic defect pairs are formed mainly from the strained Si-O-Si bonds. The bond dissociation mechanism is more susceptible to the structural disorder than the vacanc…
Frenkel defect process in amorphous silica
2011
Point defects strongly influence optical properties of synthetic amorphous silica (synthetic a-SiO2) used in excimer laser photolithography and their properties are intensively studied. Decomposition of an Si-O-Si bond into a pair of oxygen vacancy and interstitial oxygen species is an intrinsic defect process in a-SiO2. It is similar to the creation of vacancy-interstitial pairs in crystalline materials and is regarded as "Frenkel defect process" in an amorphous material. Oxygens are also known to be emitted from a-SiO2 surfaces under irradiation with vacuumultraviolet (VUV) light or electron beam. However, the anion part of the Frenkel pair in a-SiO2, interstitial oxygen atom, lacks relia…
The kinetics of defect accumulation under irradiation: many-particle effects
1993
The kinetics of Frenkel defect accumulation under permanent particle source (irradiation) is discussed with special emphasis on many-particle effects. Defect accumulation is restricted by their diffusion and annihilation, A + B → 0, if the relative distance is less than the critical distance r0. A novel formalism of many-point particle densities based on Kirkwood's superposition approximation is developed to take into account aggregation of similar defects (A−A, B−B). The dependence of the saturation concentration after a prolonged irradiation upon spatial dimension ( = 1, 2, 3), defect mobility and the initial correlation within geminate pairs is analyzed. It is shown that the defect conce…