An \emph{ab initio} study on split silicon-vacancy defect in diamond: electronic structure and related properties

The split silicon-vacancy defect (SiV) in diamond is an electrically and optically active color center. Recently, it has been shown that this color center is bright and can be detected at the single defect level. In addition, the SiV defect shows a non-zero electronic spin ground state that potentially makes this defect an alternative candidate for quantum optics and metrology applications beside the well-known nitrogen-vacancy color center in diamond. However, the electronic structure of the defect, the nature of optical excitations and other related properties are not well-understood. Here we present advanced \emph{ab initio} study on SiV defect in diamond. We determine the formation energies, charge transition levels and the nature of excitations of the defect. Our study unravel the origin of the dark or shelving state for the negatively charged SiV defect associated with the 1.68-eV photoluminescence center.Comment: 8 pages, 5 figures, 1 tabl

Power spectra of TASEPs with a localized slow site

The totally asymmetric simple exclusion process (TASEP) with a localized defect is revisited in this article with attention paid to the power spectra of the particle occupancy N(t). Intrigued by the oscillatory behaviors in the power spectra of an ordinary TASEP in high/low density phase(HD/LD) observed by Adams et al. (2007 Phys. Rev. Lett. 99 020601), we introduce a single slow site with hopping rate q<1 to the system. As the power spectrum contains time-correlation information of the particle occupancy of the system, we are particularly interested in how the defect affects fluctuation in particle number of the left and right subsystems as well as that of the entire system. Exploiting Monte Carlo simulations, we observe the disappearance of oscillations when the defect is located at the center of the system. When the defect is off center, oscillations are restored. To explore the origin of such phenomenon, we use a linearized Langevin equation to calculate the power spectrum for the sublattices and the whole lattice. We provide insights into the interactions between the sublattices coupled through the defect site for both simulation and analytical results.Comment: 16 pages, 6 figures; v2: Minor revision

Thermally activated reorientation of di-interstitial defects in silicon

We propose a di-interstitial model for the P6 center commonly observed in ion implanted silicon. The di-interstitial structure and transition paths between different defect orientations can explain the thermally activated transition of the P6 center from low-temperature C1h to room-temperature D2d symmetry. The activation energy for the defect reorientation determined by ab initio calculations is 0.5 eV in agreement with the experiment. Our di-interstitial model establishes a link between point defects and extended defects, di-interstitials providing the nuclei for the growth.Comment: 12 pages, REVTeX, Four figures, submitted to Phys. Rev. Let

Probing the role of single defects on the thermodynamics of electric-field induced phase transitions

The kinetics and thermodynamics of first order transitions is universally controlled by defects that act as nucleation sites and pinning centers. Here we demonstrate that defect-domain interactions during polarization reversal processes in ferroelectric materials result in a pronounced fine structure in electromechanical hysteresis loops. Spatially-resolved imaging of a single defect center in multiferroic BiFeO3 thin film is achieved, and the defect size and built-in field are determined self-consistently from the single-point spectroscopic measurements and spatially-resolved images. This methodology is universal and can be applied to other reversible bias-induced transitions including electrochemical reactions.Comment: 34 pages,4 figures, high quality figures are available upon request, submitted to Phys. Rev. Let

Properties of the defect modes in 1D lossy photonic crystals containing two types of negative-index-material defects

In this paper, the characteristic matrix method is employed to theoretically investigate the propagation of electromagnetic waves through one-dimensional defective lossy photonic crystals (PCs) composed of negative index materials (NIMs) and positive index materials (PIMs). We consider symmetric and asymmetric geometric structures with two different types of NIM defect layers at the center of the structure. The effects of the polarization and the angle of incidence on the defect modes in the transmission spectra of both structures are investigated. The results show that the number of the defect modes within the photonic band gap (PBG) depends on the type of the NIM defect layer and is independent of the geometrical structure. Moreover, it is shown that the defect mode frequency increases as the angle of incidence increases. This property is also independent of the geometry of the structure. The results can lead to designing new types of narrowband and multichannel transmission filters.Comment: 16 pages, 11 figures. arXiv admin note: text overlap with arXiv:1301.035

Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation

Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to 800 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. The most stable position for these hydrogenic impurities is found at the C-C bond center. Vibrational frequencies have been obtained from a linear-response approach, based on correlations of atom displacements at finite temperatures. The results show a large anharmonic effect in impurity vibrations at the bond center site, which hardens the vibrational modes with respect to a harmonic approximation. Zero-point motion causes an appreciable shift of the defect level in the electronic gap, as a consequence of electron-phonon interaction. This defect level goes down by 70 meV when replacing hydrogen by muonium.Comment: 11 pages, 8 figure