Search results for "Vacancy defect"
showing 10 items of 178 documents
Semi-empirical defect calculations for the perovskite KNbO3
2000
A new parametrization of the classical shell model for the cubic phase of the perovskite KNbO3 has been derived and used to calculate the structural, elastic and dielectric properties of this material. Using this parametrization, the defect formation and migration energies, as well as atomic displacements, have been calculated. In parallel, the quantum mechanical method of the intermediate neglect of the differential overlap (INDO) has been applied to the same problem. The migration energies for the O vacancy obtained by these quite different methods are reasonably close (0.68 eV and 0.79 eV, respectively) and also agree with the only experimental estimate available of approximately 1 eV. A…
Quantum chemical modelling of point defects in KNbO3 perovskite crystals
2000
Abstract We present results of semi-empirical quantum chemical calculations for several perovskite KNb x Ta 1−x O 3 (KTN) solid solutions, as well as point intrinsic defects – F centers and hole polarons bound to K vacancy – in KNbO 3 . Method of the intermediate neglect of the differential overlap (INDO) was combined with typically 320-atom supercells and atomic geometry optimization. Analysis of the optimized atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO 3 – unlike Ta impurities in KNbO 3 – reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN. We predict co-existence of one-site (…
Robust optical readout and characterization of nuclear spin transitions in nitrogen-vacancy ensembles in diamond
2019
Nuclear spin ensembles in diamond are promising candidates for quantum sensing applications, including rotation sensing. Here we perform a characterization of the optically detected nuclear-spin transitions associated with the 14N nuclear spin within diamond nitrogen vacancy (NV) centers. We observe nuclear-spin-dependent fluorescence with the contrast of optically detected 14N nuclear Rabi oscillations comparable to that of the NV electron spin. Using Ramsey spectroscopy, we investigate the temperature and magnetic-field dependence of the nuclear spin transitions in the 77.5-420 K and 350-675 G range, respectively. The nuclear quadrupole coupling constant Q was found to vary with temperatu…
Nitrogen vacancy type defect luminescence of AlN nanopowder
2020
Abstract Native luminescent defects were investigated in AlN nanopowder (NP) using spectral characterization methods. Photoluminescence and its excitation spectra were studied within a wide temperature range from 8K up to room temperature. It was found that in AlN NP a broad luminescence band appears within a blue spectral region consisting of at least two sub-bands at 415 nm and 390 nm, which can be related to presence of two different but in the same time similar defect types. These luminescent defects are located either inside the bulk material or on the material surface. Interaction of the surface defects with environmental oxygen was found resulting in quenching of the blue luminescenc…
Ion diffusion-controlled processes in fluoride crystals
2001
Ionic and ion diffusion-controlled thermally stimulated relaxation (TSR) processes in CaF 2 , BaF 2 and LiBaF 3 crystals (X-ray irradiated at 290 K) have been investigated by means of ionic conductivity and the correlated ionic thermally stimulated depolarisation current (TSDC), and radiation-induced optical absorption band thermal bleaching techniques at 290-650 K. It was found that under a DC field fluorides store large ionic space-charge. In CaF 2 , BaF 2 and LiBaF 3 , by using the ionic TSDC technique we were able to detect a series of the interstitial anion and/or anion vacancy delocalisation stages in the extrinsic ionic conductivity region. At least 4-6 wide and overlapping ionic TSD…
About complexity of the 2.16-eV absorption band in MgO crystals irradiated with swift Xe ions
2020
Abstract The precise study of the accumulation and subsequent thermal annealing of the defects responsible for the complex absorption band around 2.16 eV, being under discussion in the literature for a long time, has been performed in highly pure MgO single crystals exposed to 0.23-GeV 132Xe ions with a fluence of Φ = 5 × 1011 − 3.3 × 1014 ions/cm2. Three Gaussian components with the maxima at 2.16, 2.02 and 2.40 eV have been considered as a measure of so-called D1, D2 and D3 defects. Similar to the F and F+ centers, the concentration of these defects increases at high fluences without saturation marks, thus confirming their radiation-induced nature (involvement of novel Frenkel defects). T…
Oxygen Incorporation Reaction into Mixed Conducting Perovskites: a Mechanistic Analysis for (La,Sr)MnO3 Based on DFT Calculations
2009
Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La1-xSrxMnO3{plus minus}d perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.
Improving the understanding of the melting behaviour of Mo, Ta, and W at extreme pressures
2004
We discus existent conflicts between experimentally measured and theoretically calculated melting curves of Mo, Ta, and W. By assuming that vacancy formation plays a fundamental role in the melting process, an explanation for the measured melting curves is provided. Furthermore, we show that the Lindemann law fits well all the measured melting curves of bcc transition metals if the Grueneisen parameter is written as a power series of the interatomic distance. For completeness, we examine possible reasons for current disagreements between shock-wave and DAC experiments. To solve them, we propose the existence of an extra high P-T phase for Mo, Ta, and W
Monte Carlo studies of polymer interdiffusion and spinodal decomposition: A review
1991
Abstract Putting a layer of polymer A on top of a layer of polymer B, the broadening of the interfacial profile is observed in the framework of a lattice model (‘bond fluctuation method’). The interdiffusion constant is studied as a function of chain length, vacancy concentration, and interaction energy between unlike monomers, and a comparison with pertinent theoretical predictions is made. A lattice model where polymers are represented as self-avoiding walks on a simple cubic lattice is used to model ‘spinodal decomposition’, i.e. phase separation by ‘uphill diffusion’ in the unstable part of the phase diagram of a polymer mixture. For chain lengths N ≤ 32, the linearized Cahn-like theory…
Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure
2021
This research was partly funded by the Latvian Council of Science project No. LZP‐ 2020/2‐0009 (for R. Eglitis), as well as the ERAF Project No. 1.1.1.1/18/A/073. We express our gratitude for the financial support from Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Unions Horizon 2020 Framework Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.