In this Letter we report kinetic lattice Monte Carlo simulations of vacancy-assisted diffusion in silicon. We show that the observed temperature dependence for vacancy migration energy is explained by the existence of three diffusion regimes for divacancies. This characteristic has been rationalized with an analytical model. In the intermediate temperature regime the divacancy dissociation play...

The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where...

Nitrogen-vacancy centers in diamond are widely studied both as a testbed for solid state quantum optics and for their applications in quantum information processing and magnetometry. Here we demonstrate coupling of the nitrogen-vacancy centers to gap plasmons in metal nano-slits. We use diamond samples where nitrogen-vacancy centers are implanted tens of nanometers under the surface. Silver nan...

Nitrogen-vacancy colour centres in diamond can undergo strong, spin-sensitive optical transitions under ambient conditions, which makes them attractive for applications in quantum optics, nanoscale magnetometry and biolabelling. Although nitrogen-vacancy centres have been observed in aggregated detonation nanodiamonds and milled nanodiamonds, they have not been observed in very small isolated n...

We present and solve a continuum theory of vacancy-mediated diffusion (as evidenced, for example, in the vacancy driven motion of tracers in crystals). Results are obtained for all spatial dimensions, and reveal the strongly nongaussian nature of the tracer fluctuations. In integer dimensions, our results are in complete agreement with those from previous exact lattice calculations. We also ext...

In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...

We report the realization of the optically induced inverse population of the ground-state spin sublevels of the silicon vacancies (V(Si)) in silicon carbide (SiC) at room temperature. The data show that the probed silicon vacancy spin ensemble can be prepared in a coherent superposition of the spin states. Rabi nutations persist for more than 80 μs. Two opposite schemes of the optical alignment...

Using positron annihilation measurements we observed the formation of thermal vacancies in highly As and P doped Si. The vacancies start to form at temperatures as low as 650 K and are mainly undecorated at high temperatures. Upon cooling the vacancies form stable vacancy-impurity complexes such as V-As3. We determine the vacancy formation energy of E(f)=1.1(2) eV and the migration energy of E(...

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio met...

For a model with isotropic nearest neighbor exchange combined with easy-plane exchange or single-ion anisotropies, the static effects of a magnetic vacancy site on a nearby magnetic vortex are analyzed on square, hexagonal and triangular lattices. Numerical energy minimization and linear stability analysis using the vortex instability mode are employed. When the vortex is centered on a vacancy,...