Positron states at vacancy-impurity pairs in semiconductors

Positron states at pure monovacancies and divacancies and vacancy-phosphorus pairs in Si as well as at As vacancies and As-vacancy–As-antisite pairs in GaAs are calculated. The dependence of the positron lifetime on the lattice relaxation around the defects is studied, and the effects related to the screening of positrons are discussed. The calculations are based on superimposing free atoms. The ability of the method to describe positron states at charged defects is demonstrated.Peer reviewe

Positron Surface States on Clean and Oxidized Al and in Surface Vacancies

This Letter reports on the first discrete-lattice calculation of positron surface states on the surfaces of Al. The authors reproduce the observed values and anisotropy of the binding energies on clean surfaces, and predict the surface-state lifetimes. The temperature-independent lateral diffusion constant is calculated. Monovacancies on surfaces are predicted not to trap positrons. The effect of ordered chemisorbed monolayers of oxygen is investigated: Oxidation makes the surface state unstable with respect to positronium emission.Peer reviewe

Embedded-atom calculations of Auger and x-ray photoemission shifts for metallic elements

Change in self-consistent-field energy density-functional calculations are reported for Auger and core-level binding-energy shifts in sp-bonded metals. The basic model, atom in jellium vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed, and the extra-atomic response is analyzed in detail, both in position and energy space. The adequacy of the "excited-atom" approach to the energy shifts is discussed.Peer reviewe

Theory of positrons in solids and on solid surfaces

Various experimental methods based on positron annihilation have evolved into important tools for researching the structure and properties of condensed matter. In particular, positron techniques are useful for the investigation of defects in solids and for the investigation of solid surfaces. Experimental methods need a comprehensive theory for a deep, quantitative understanding of the results. In the case of positron annihilation, the relevant theory includes models needed to describe the positron states as well as the different interaction processes in matter. In this review the present status of the theory of positrons in solids and on solid surfaces is given. The review consists of three main parts describing (a) the interaction processes, (b) the theory and methods for calculating positron states, and (c) selected recent results of positron studies of condensed matter.Peer reviewe

Photoabsorption of atoms inside C60

The photoabsorption spectrum of the C60 molecule and those of Xe and Ba atoms inside the C60 molecule are calculated using a jelliumlike model for the confining cage. The dynamic electronic response to an external electric field is obtained through time-dependent density-functional theory. The photoabsorption cross section for C60 shows strong collective resonances corresponding to plasmonlike excitations. The resonant 4d photoemission of the free atom is suppressed by the carbon cage, resulting in a weakly oscillating spectrum.Peer reviewe

Positron and electron energy levels in rare-gas solids

The positron and electron band structures are calculated for the rare-gas solids Ne, Ar, Kr, and Xe on the basis of density-functional theory. The effects due to different approximations for the positron correlation and electron exchange-correlation potential are studied. The positron band structures obtained are compared with the measured band gaps in the 〈111〉 direction and with the measured positron work functions. A semiempirical positron correlation potential is presentePeer reviewe

Theory of hydrogen and helium impurities in metals

A powerful computational scheme is presented for calculating the static properties of light interstitials in metallic hosts. The method entails (i) the construction of the potential-energy field using the quasiatom concept, (ii) the wave-mechanical solution of the impurity distribution ("zero-point motion"), (iii) calculation of the forces exerted on the adjacent host atoms and their displacements, and (iv) iteration to self-consistency. We investigate self-trapping phenomena in bcc and fcc metals in detail, and calculate both the ground and low-lying excited states. Implications of the wave-mechanical or band picture to diffusion mechanisms and inelastic scattering experiments are discussed. Impurities treated are μ+, H, D, T, and He, and particular attention is paid to isotope effects among the hydrogenic impurities. It is argued that especially for μ+ and H the quantum nature of the impurity is crucial. The calculated results are in agreement with a wealth of experimental data.Peer reviewe

Numerical study of bound states for point charges shielded by the response of a homogeneous two-dimensional electron gas

We study numerically the existence and character of bound states for positive and negative point charges shielded by the response of a two-dimensional homogeneous electron gas. The problem is related to many physical situations and has recently arisen in experiments on impurities on metal surfaces with Shockley surface states. Mathematical theorems ascertain a bound state for two-dimensional circularly symmetric potentials V(r) with ∫∞0drrV(r)⩽0. We find that a shielded potential with ∫∞0drrV(r)>0 may also sustain a bound state. Moreover, on the same footing we study the electron-electron interactions in the two-dimensional electron gas, finding a bound state with an energy minimum for a certain electron gas density.Peer reviewe

Quantized evolution of the plasmonic response in a stretched nanorod

Quantum aspects, such as electron tunneling between closely separated metallic nanoparticles, are crucial for understanding the plasmonic response of nanoscale systems. We explore quantum effects on the response of the conductively coupled metallic nanoparticle dimer. This is realized by stretching a nanorod, which leads to the formation of a narrowing atomic contact between the two nanorod ends. Based on first-principles time-dependent density-functional-theory calculations, we find a discontinuous evolution of the plasmonic response as the nanorod is stretched. This is especially pronounced for the intensity of the main charge-transfer plasmon mode. We show the correlation between the observed discontinuities and the discrete nature of the conduction channels supported by the formed atomic-sized junction.Comment: Main text: 6 pages, 2 figures; Supplemental Material: 5 pages, 4 figure

Enhancing conductivity of metallic carbon nanotube networks by transition metal adsorption

The conductivity of carbon nanotube thin films is mainly determined by carbon nanotube junctions, the resistance of which can be reduced by several different methods. We investigate electronic transport through carbon nanotube junctions in a four-terminal configuration, where two metallic single-wall carbon nanotubes are linked by a group 6 transition metal atom. The transport calculations are based on the Green’s function method combined with the density-functional theory. The transition metal atom is found to enhance the transport through the junction near the Fermi level. However, the size of the nanotube affects the improvement in the conductivity. The enhancement is related to the hybridization of chromium and carbon atom orbitals, which is clearly reflected in the character of eigenstates near the Fermi level. The effects of chromium atoms and precursor molecules remaining adsorbed on the nanotubes outside the junctions are also examined.Peer reviewe