Search results for "Vacancy defect"
showing 10 items of 178 documents
Plastic Deformation of Single Nanometer-Sized Crystals
2008
We report in situ electron microscopy observations of the plastic deformation of individual nanometer-sized Au, Pt, W, and Mo crystals. Specifically designed graphitic cages that contract under electron irradiation are used as nanoscopic deformation cells. The correlation with atomistic simulations shows that the observed slow plastic deformation is due to dislocation activity. Our results also provide evidence that the vacancy concentration in a nanoscale system can be smaller than in the bulk material, an effect which has not been studied experimentally before.
Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies.
2010
One-dimensional confinement effects are modelled within the hybrid HF-DFT LCAO approach considering neutral and single-charged oxygen vacancies in SrTiO(3) ultrathin films. The calculations reveal that confinement effects are surprisingly short-range in this partly covalent perovskite; already for film thickness of 2-3 nm (and we believe, similar size nanoparticles) only the surface-plane defect properties differ from those in the bulk. This includes a pronounced decrease of the defect formation energy (by ∼1 eV), a much deeper defect band level and a noticeable change in the electronic density redistribution at the near-surface vacancy site with respect to that in the bulk. The results als…
Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface
2012
We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree–Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less—in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.
Excitation of different chromium centres by synchrotron radiation in MgO:Cr single crystals
2015
The excitation spectra for the emissions of chromium-containing centres have been measured at 10 K using synchrotron radiation of 4–32 eV in MgO single crystals with different content of Cr$^{3+}$ (5–850 ppm) and Ca$^{2+}$ impurity ions. Both virgin crystals and the samples preliminarily irradiated with x-rays at 295 K have been studied. The role of complex chromium centres containing two Cr$^{3+}$ and a cation vacancy (sometimes nearby a Ca$^{2+}$ ion) on the luminescence processes and the transformation/creation of structural defects has been analysed. Such anharmonic complex centres could serve as the seeds for the creation of 3D defects that facilitate the cracking and brittle destructi…
Zero-field magnetometry based on nitrogen-vacancy ensembles in diamond
2018
Ensembles of nitrogen-vacancy (NV) centers in diamonds are widely utilized for magnetometry, magnetic-field imaging and magnetic-resonance detection. They have not been used for magnetometry at zero ambient field because Zeeman sublevels lose first-order sensitivity to magnetic fields as they are mixed due to crystal strain or electric fields. In this work, we realize a zero-field (ZF) magnetometer using polarization-selective microwave excitation in a 12C-enriched HPHT crystal sample. We employ circularly polarized microwaves to address specific transitions in the optically detected magnetic resonance and perform magnetometry with a noise floor of 250 pT/Hz^(1/2). This technique opens the …
Quantum chemical simulations of the optical properties and diffusion of electron centres in mgo crystals
1996
Semiempirical quantum chemical simulations have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals: F+ and F centres (one and two electrons trapped by an 0 vacancy, V,). The calculated absorption and luminescence energies agree well with the experimental data; the excited states of both defects are found to be essentially delocalised over nearest-neighbour cations. The activation energy for diffusion is found to increase monotonically in a series V, --f F+ --f F centre (2.50 eV, 2.72 eV and 3.13 eV, respectively).
Characterization of microscopic ferromagnetic defects in thin films using magnetic microscope based on Nitrogen-Vacancy centres
2020
In this work we present results acquired by applying magnetic field imaging technique based on Nitrogen-Vacancy centres in diamond crystal for characterization of magnetic thin films defects. We used the constructed wide-field magnetic microscope for measurements of two kinds of magnetic defects in thin films. One family of defects under study was a result of non-optimal thin film growth conditions. The magnetic field maps of several regions of the thin films created under very similar conditions to previously published research revealed microscopic impurity islands of ferromagnetic defects, that potentially could disturb the magnetic properties of the surface. The second part of the measur…
Hydrogen and deuterium decoration of In-vacancy complexes in nickel.
1987
The quantum-mechanical states of hydrogen and deuterium in pure and defected nickel have been calculated using the effective-medium theory. The defects considered include monovacancies, the substitutional In impurity, a complex of four vacancies, and a complex of an In impurity decorated with a tetrahedron of four vacancies. While the substitutional In impurity does not trap hydrogen, the vacancy and the vacancy complexes with and without In association do. The calculated binding energy to the four vacancy complex is nearly insensitive to the hydrogen isotopic mass and to the In decoration. These results, along with the dependence of the hydrogen binding energy on multiple hydrogen occupanc…
Temperature- and Magnetic-Field-Dependent Longitudinal Spin Relaxation in Nitrogen-Vacancy Ensembles in Diamond
2011
We present an experimental study of the longitudinal electron-spin relaxation time (T1) of negatively charged nitrogen-vacancy (NV) ensembles in diamond. T1 was studied as a function of temperature from 5 to 475 K and magnetic field from 0 to 630 G for several samples with various NV and nitrogen concentrations. Our studies reveal three processes responsible for T1 relaxation. Above room temperature, a two-phonon Raman process dominates, and below, we observe an Orbach-type process with an activation energy, 73(4) meV, which closely matches the local vibrational modes of the NV center. At yet lower temperatures, sample dependent cross relaxation processes dominate, resulting in temperature …
Angstrom-Size Defect Creation and Ionic Transport through Pores in Single-Layer MoS2
2018
Atomic-defect engineering in thin membranes provides opportunities for ionic and molecular filtration and analysis. While molecular-dynamics (MD) calculations have been used to model conductance through atomic vacancies, corresponding experiments are lacking. We create sub-nanometer vacancies in suspended single-layer molybdenum disulfide (MoS2) via Ga+ ion irradiation, producing membranes containing ∼300 to 1200 pores with average and maximum diameters of ∼0.5 and ∼1 nm, respectively. Vacancies exhibit missing Mo and S atoms, as shown by aberration-corrected scanning transmission electron microscopy (AC-STEM). The longitudinal acoustic band and defect-related photoluminescence were observe…