Exchange-correlation potentials for inhomogeneous electron systems in two dimensions from exact diagonalization: comparison with the local-spin-density approximation

We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we derive corresponding exchange-correlation potentials and energies. We compare these with predictions of the local-spin-density approximation and discuss its accuracy. Our data will be useful as reference data in testing, comparing and parametrizing exchange and correlation functionals for two-dimensional electronic systems.Comment: Submitted to Physical Review B on January 3, 2012. Second revised version submitted on April 13, 201

Cross-border regional innovation system integration: an analytical framework

The importance of inter-regional cooperation and innovation are widely accepted in the development rhetoric of the European Union. The highlighted importance of both themes in the context of borderlands has recently led to the coining of a new concept, cross-border regional innovation system.However, little attention has been given to the empirical analysis of the concept. This paper suggests a framework for empirically validating the concept by examining the levels of integration between cross-border regions. The outcome is a proposed framework can be operationalized by measurable indicators of cross-border cooperation in a regional innovation system setting. The framework was further tested with illustrative empirical cases that demonstrate its feasibility

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

High frequency mechanical excitation of a silicon nanostring with piezoelectric aluminum nitride layers

A strong trend for quantum based technologies and applications follows the avenue of combining different platforms to exploit their complementary technological and functional advantages. Micro and nano-mechanical devices are particularly suitable for hybrid integration due to the easiness of fabrication at multi-scales and their pervasive coupling with electrons and photons. Here, we report on a nanomechanical technological platform where a silicon chip is combined with an aluminum nitride layer. Exploiting the AlN piezoelectricity, Surface Acoustic Waves are injected in the Si layer where the material has been localy patterned and etched to form a suspended nanostring. Characterizing the nanostring vertical displacement induced by the SAW, we found an external excitation peak efficiency in excess of 500 pm/V at 1 GHz mechanical frequency. Exploiting the long term expertise in silicon photonic and electronic devices as well as the SAW robustness and versatility, our technological platform represents a strong candidate for hybrid quantum systems

Numerical and experimental verification of a theoretical model of ripple formation in ice growth under supercooled water film flow

Little is known about morphological instability of a solidification front during the crystal growth of a thin film of flowing supercooled liquid with a free surface: for example, the ring-like ripples on the surface of icicles. The length scale of the ripples is nearly 1 cm. Two theoretical models for the ripple formation mechanism have been proposed. However, these models lead to quite different results because of differences in the boundary conditions at the solid-liquid interface and liquid-air surface. The validity of the assumption used in the two models is numerically investigated and some of the theoretical predictions are compared with experiments.Comment: 30 pages, 9 figure

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

Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations

Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we study possibilities for a quantitative analysis, i.e., for distinguishing the average numbers of different atomic species around the defect. First-principles electronic structure calculations self-consistently determining electron and positron densities and ion positions are performed for vacancy-solute complexes in Al-Cu, Al-Mg-Cu, and Al-Mg-Cu-Ag alloys. The ensuing simulated coincidence Doppler broadening spectra are compared with measured ones for defect identification. A linear fitting procedure, which uses the spectra for positrons trapped at vacancies in pure constituent metals as components, has previously been employed to find the relative percentages of different atomic species around the vacancy [A. Somoza et al. Phys. Rev. B 65, 094107 (2002)]. We test the reliability of the procedure by the help of first-principles results for vacancy-solute complexes and vacancies in constituent metals.Comment: Submitted to Physical Review B on September 19 2006. Revised version submitted on November 8 2006. Published on February 14 200

Scaling in the correlation energies of two-dimensional artificial atoms

We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock, variational quantum Monte Carlo, density-functional, and full configuration-interaction calculations. We show that the correlation energy, i.e., the true ground-state total energy subtracted by the Hartree-Fock total energy, follows a simple function of the Coulomb energy, confimenent strength and, the number of electrons. We find an analytic expression for this function, as well as for the correlation energy per particle and for the ratio between the correlation and total energies. Our tests for independent diffusion Monte Carlo and coupled-cluster results for quantum dots -- including open-shell data -- confirm the generality of the obtained scaling. As the scaling is also well applicable to $\gtrsim$ 100 electrons, our results give interesting prospects for the development of correlation functionals within density-functional theory.Comment: Accepted to Journal of Physics: Condensed Matte

Identification of the VAl-ON defect complex in AlN single crystals

In this Rapid Communication, we report positron annihilation results on in-grown and proton irradiation-induced vacancies and their decoration in aluminium nitride (AlN) single crystals. By combining positron lifetime and coincidence Doppler measurements with ab initio calculations, we identify in-grown VAl−ON complexes in the concentration range 10 exp 18 cm exp −3 as the dominant form of VAl in the AlN single crystals, while isolated VAl were introduced by irradiation. Further, we identify the UV absorption feature at around 360 nm that involves VAl.Peer reviewe