Wigner molecules in polygonal quantum dots: A density functional study

We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a function of the dot size is of particular interest. First we show that in the case of two electrons, the Wigner molecule formation agrees with the previous exact diagonalization studies. Then we present in detail how the spin symmetry breaks in polygonal geometries as the spin density functional theory is applied. In several cases with more than two electrons, we find a transition to the crystallized state, yielding coincidence with the number of density maxima and the electron number. We show that this transition density, which agrees reasonably well with previous estimations, is rather insensitive to both the shape of the dot and the electron number.Comment: 8 pages, 11 figure

Vacancy recovery and vacancy-hydrogen interaction in niobium and tantalum studied by positrons

Positron-lifetime measurements in electron-irradiated pure Nb and Ta show that monovacancy migration occurs at 220 and 260 K, respectively. Hydrogen impurities can be bound to vacancies, as is experimentally observed in Ta at 70 K after low-temperature α-particle irradiation. The vacancy-hydrogen complex formation shifts the vacancy migration to higher temperatures. Vacancy-hydrogen complexes retain the capability to trap positrons. Theoretical calculations performed for hydrogen and positron states at vacancies are in agreement with experimental findings.Peer reviewe

Energetics of positron states trapped at vacancies in solids

We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the defect's ionic structure and on the ensuing annihilation characteristics of the trapped state. For vacancies in covalent semiconductors the ion relaxation is a crucial part of the positron trapping process enabling the localization of the positron state. However, positron trapping does not strongly affect the characteristic features of the electronic structure, e.g., the ionization levels change only moderately. Also in the case of metal vacancies the positron-induced ion relaxation has a noticeable effect on the calculated positron lifetime and momentum distribution of annihilating electron-positron pairs.Comment: Submitted to Physical Review B on 17 April 2007. Revised version submitted on 6 July 200

Modeling the momentum distributions of annihilating electron-positron pairs in solids

Measuring the Doppler broadening of the positron annihilation radiation or the angular correlation between the two annihilation gamma quanta reflects the momentum distribution of electrons seen by positrons in the material.Vacancy-type defects in solids localize positrons and the measured spectra are sensitive to the detailed chemical and geometric environments of the defects. However, the measured information is indirect and when using it in defect identification comparisons with theoretically predicted spectra is indispensable. In this article we present a computational scheme for calculating momentum distributions of electron-positron pairs annihilating in solids. Valence electron states and their interaction with ion cores are described using the all-electron projector augmented-wave method, and atomic orbitals are used to describe the core states. We apply our numerical scheme to selected systems and compare three different enhancement (electron-positron correlation) schemes previously used in the calculation of momentum distributions of annihilating electron-positron pairs within the density-functional theory. We show that the use of a state-dependent enhancement scheme leads to better results than a position-dependent enhancement factor in the case of ratios of Doppler spectra between different systems. Further, we demonstrate the applicability of our scheme for studying vacancy-type defects in metals and semiconductors. Especially we study the effect of forces due to a positron localized at a vacancy-type defect on the ionic relaxations.Comment: Submitted to Physical Review B on September 1 2005. Revised manuscript submitted on November 14 200

Vortex Clusters in Quantum Dots

We study electronic structures of two-dimensional quantum dots in strong magnetic fields using mean-field density-functional theory and exact diagonalization. Our numerically accurate mean-field solutions show a reconstruction of the uniform-density electron droplet when the magnetic field flux quanta enter one by one the dot in stronger fields. These quanta correspond to repelling vortices forming polygonal clusters inside the dot. We find similar structures in the exact treatment of the problem by constructing a conditional operator for the analysis. We discuss important differences and limitations of the methods used.Peer reviewe

Stability of vortex structures in quantum dots

We study the stability and structure of vortices emerging in two-dimensional quantum dots in high magnetic fields. Our results obtained with exact diagonalization and density-functional calculations show that vortex structures can be found in various confining potentials. In nonsymmetric external potentials we find off-electron vortices that are localized giving rise to charge deficiency or holes in the electron density with rotating currents around them. We discuss the role of quantum fluctuations and show that vortex formation is observable in the energetics of the system. Our findings suggest that vortices can be used to characterize the solutions in high magnetic fields, giving insight into the underlying internal structure of the electronic wave function.Peer reviewe

Broken Symmetry in Density-Functional Theory: Analysis and Cure

We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry breaking results from the single-configuration wave function used in the mean-field approach. As a general cure we present a scheme that systematically incorporates several configurations into the density-functional theory and restores the symmetry. This cure is easily applicable to any density-functional approach.Comment: 4 pages, 4 figures, submitted to PR

Vacancy-Impurity Complexes in Highly Sb-Doped Si Grown by Molecular Beam Epitaxy

Positron annihilation measurements, supported by first-principles electron-structure calculations, identify vacancies and vacancy clusters decorated by 1–2 dopant impurities in highly Sb-doped Si. The concentration of vacancy defects increases with Sb doping and contributes significantly to the electrical compensation. Annealings at low temperatures of 400–500 K convert the defects to larger complexes where the open volume is neighbored by 2–3 Sb atoms. This behavior is attributed to the migration of vacancy-Sb pairs and demonstrates at atomic level the metastability of the material grown by epitaxy at low temperature.Peer reviewe