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

Diffusion of muonium and hydrogen in diamond

Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the effective free-energy barriers Delta F for impurity diffusion, which are renormalized respect to the zero-temperature classical calculation. For the transition from a tetrahedral (T) site to a bond-center (BC) position, Delta F is larger for hydrogen than for muonium, and the opposite happens for the transition from BC to T. The calculated effective barriers decrease for rising temperature, except for the muonium transition from T to BC sites. Calculated jump rates are in good agreement to available muon spin rotation data.Comment: 4 pages, 3 figure

Incorporating non-adiabatic effects in Embedded Atom potentials for radiation damage cascade simulations

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of energy between ions and electrons using a consistent model for the electronic stopping, electronic temperature rise, and thermal conduction by the electrons. We present a scheme for correcting embedded atom potentials for these non-adiabatic properties at the level of the second-moment approximation, and parameterize for the bcc transition metals above the Debye temperature. We use here the Finnis-Sinclair and Derlet-Nguyen-Manh-Dudarev potentials as models for the bonding, but the corrections derived from them can be applied to any suitable empirical potential.Comment: 31 pages, 6 figures. This is an author-created, un-copyedited version of an article submitted for publication in : J. Phys.: Condens. Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from i

SMALL POLARONS IN REAL CRYSTALS - CONCEPTS AND PROBLEMS

Much of small polaron theory is based on highly idealized models, often essentially a continuum description with a single vibrational frequency. These models ignore much of the wealth of experimental data, which find interpretation in many atomistic simulations. We review here a range of properties of small polarons in real, rather than model, systems. The phenomena fall into three main classes: (i) the mechanisms and dynamics of self-trapping of polarons; (ii) static properties-the relative energies of large and small polarons, the optical transitions expected, their effect on positions of other ions and on lattice vibrations, their population in thermal equilibrium, and so on; (iii) small polaron hopping and diffusion. We discuss the key concepts and methods of calculation of polarons, and explore the properties of self-trapped holes and excitons in ionic crystals, and those of an excess electron in liquid water

Size dependent line broadening in the emission spectra of single GaAs quantum dots: Impact of surface charges on spectral diffusion

Making use of droplet epitaxy, we systematically controlled the height of self-assembled GaAs quantum dots by more than one order of magnitude. The photoluminescence spectra of single quantum dots revealed the strong dependence of the spectral linewidth on the dot height. Tall dots with a height of ~30 nm showed broad spectral peaks with an average width as large as ~5 meV, but shallow dots with a height of ~2 nm showed resolution-limited spectral lines (<120 micro eV). The measured height dependence of the linewidths is in good agreement with Stark coefficients calculated for the experimental shape variation. We attribute the microscopic source of fluctuating electric fields to the random motion of surface charges at the vacuum-semiconductor interface. Our results offer guidelines for creating frequency-locked photon sources, which will serve as key devices for long-distance quantum key distribution.Comment: 6 pages, 6 figures; updated figs and their description

Coarse-graining the Dynamics of a Driven Interface in the Presence of Mobile Impurities: Effective Description via Diffusion Maps

Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an effective description of a driven interface in the presence of mobile impurities, based on an Ising variant model and a single empirical coarse variable, was partially successful; yet it underlined the necessity of selecting additional coarse variables in certain parameter regimes. In this paper we use a data mining approach to help identify the coarse variables required. We discuss the implementation of this diffusion map approach, the selection of a similarity measure between system snapshots required in the approach, and the correspondence between empirically selected and automatically detected coarse variables. We conclude by illustrating the use of the diffusion map variables in assisting the atomistic simulations, and we discuss the translation of information between fine and coarse descriptions using lifting and restriction operators.Comment: 28 pages, 10 figure