Vertically coupled quantum dots in the local spin-density functional theory

We have investigated the structure of double quantum dots vertically coupled at zero magnetic field within local-spin-density functional theory. The dots are identical and have a finite width, and the whole system is axially symmetric. We first discuss the effect of thickness on the addition spectrum of one single dot. Next we describe the structure of coupled dots as a function of the interdot distance for different electron numbers. Addition spectra, Hund's rule, and molecular-type configurations are discussed. It is shown that self-interaction corrections to the density-functional results do not play a very important role in the calculated addition spectra

Ground-state self-consistent calculation of quantum dots under magnetic fields: Addition spectrum

A density-functional self-consistent calculation of the ground-state electronic density of quantum dots under an arbitrary magnetic field is performed. We consider a parabolic lateral confining potential. The addition energy, E(N+1)-E(N), where N is the number of electrons, is compared with experimental data and the different contributions to the energy are analyzed. The Hamiltonian is modeled by a density functional, which includes the exchange and correlation interactions and the local formation of Landau levels for different equilibrium spin populations. We obtain an analytical expression for the critical density under which spontaneous polarization, induced by the exchange interaction, takes place.

Disorder-induced critical phenomena in magnetically glassy Cu-Al-Mn alloys

Measurements of magnetic hysteresis loops in Cu-Al-Mn alloys of different Mn content at low temperatures are presented. The loops are smooth and continuous above a certain temperature, but exhibit a magnetization discontinuity below that temperature. Scaling analysis suggest that this system displays a disorder-induced phase transition line. Measurements allow one to determine the critical exponents ß=0.03±0.01 and ß¿=0.4±0.1, which coincide with those reported recently in a different system, thus supporting the existence of universality for disorder-induced critical points.

Studies on the universal parameters and onset of chaos in dissipative systems

It has become clear over the last few years that many deterministic dynamical systems described by simple but nonlinear equations with only a few variables can behave in an irregular or random fashion. This phenomenon, commonly called deterministic chaos, is essentially due to the fact that we cannot deal with infinitely precise numbers. In these systems trajectories emerging from nearby initial conditions diverge exponentially as time evolves)and therefore)any small error in the initial measurement spreads with time considerably, leading to unpredictable and chaotic behaviour The thesis work is mainly centered on the asymptotic behaviour of nonlinear and nonintegrable dissipative dynamical systems. It is found that completely deterministic nonlinear differential equations describing such systems can exhibit random or chaotic behaviour. Theoretical studies on this chaotic behaviour can enhance our understanding of various phenomena such as turbulence, nonlinear electronic circuits, erratic behaviour of heart and brain, fundamental molecular reactions involving DNA, meteorological phenomena, fluctuations in the cost of materials and so on. Chaos is studied mainly under two different approaches - the nature of the onset of chaos and the statistical description of the chaotic state.

Erasing the glassy state in magnetic fine particles

BaFe10.4Co0.8Ti0.8O19 magnetic fine particles exhibit most of the features attributed to glassy behavior, e.g., irreversibility in the hysteresis loops and in the zero-field-cooling and field-cooling curves extends up to very high fields, and aging and magnetic training phenomena occur. However, the multivalley energy structure of the glassy state can be strongly modified by a field-cooling process at a moderate field. Slow relaxation experiments demonstrate that the intrinsic energy barriers of the individual particles dominate the behavior of the system at high cooling fields, while the energy states corresponding to collective glassy behavior play the dominant role at low cooling fields.

Reply to "Comment on 'Erasing glassy state in magnetic fine particles'"

The Comment affirms that no phase transition occurs in spin-glass systems with an applied magnetic field. However, only according to the droplet model is this result expected. Other models do not predict this result and, consequently, it is under current discussion. In addition, we show how the experimental results obtained in our system correspond to a cluster glass rather than to a true spin glass.

Polarization and correlation phenomena in the radiative electron capture by bare highly-charged ions

In dieser Arbeit wird die Wechselwirkung zwischen einem Photon und einem Elektron im starken Coulombfeld eines Atomkerns am Beispiel des radiativen Elektroneneinfangs beim Stoß hochgeladener Teilchen untersucht. In den letzten Jahren wurde dieser Ladungsaustauschprozess insbesondere für relativistische Ion–Atom–Stöße sowohl experimentell als auch theoretisch ausführlich erforscht. In Zentrum standen dabei haupsächlich die totalen und differentiellen Wirkungsquerschnitte. In neuerer Zeit werden vermehrt Spin– und Polarisationseffekte sowie Korrelationseffekte bei diesen Stoßprozessen diskutiert. Man erwartet, dass diese sehr empfindlich auf relativistische Effekte im Stoß reagieren und man deshalb eine hervorragende Methode zu deren Bestimmung erhält. Darüber hinaus könnten diese Messungen auch indirekt dazu führen, dass man die Polarisation des Ionenstrahls bestimmen kann. Damit würden sich neue experimentelle Möglichkeiten sowohl in der Atom– als auch der Kernphysik ergeben. In dieser Dissertation werden zunächst diese ersten Untersuchungen zu den Spin–, Polarisations– und Korrelationseffekten systematisch zusammengefasst. Die Dichtematrixtheorie liefert hierzu die geeignete Methode. Mit dieser Methode werden dann die allgemeinen Gleichungen für die Zweistufen–Rekombination hergeleitet. In diesem Prozess wird ein Elektron zunächst radiativ in einen angeregten Zustand eingefangen, der dann im zweiten Schritt unter Emission des zweiten (charakteristischen) Photons in den Grundzustand übergeht. Diese Gleichungen können natürlich auf beliebige Mehrstufen– sowie Einstufen–Prozesse erweitert werden. Im direkten Elektroneneinfang in den Grundzustand wurde die ”lineare” Polarisation der Rekombinationsphotonen untersucht. Es wurde gezeigt, dass man damit eine Möglichkeit zur Bestimmung der Polarisation der Teilchen im Eingangskanal des Schwerionenstoßes hat. Rechnungen zur Rekombination bei nackten U92+ Projektilen zeigen z. B., dass die Spinpolarisation der einfallenden Elektronen zu einer Drehung der linearen Polarisation der emittierten Photonen aus der Streuebene heraus führt. Diese Polarisationdrehung kann mit neu entwickelten orts– und polarisationsempfindlichen Festkörperdetektoren gemessen werden. Damit erhält man eine Methode zur Messung der Polarisation der einfallenden Elektronen und des Ionenstrahls. Die K–Schalen–Rekombination ist ein einfaches Beispiel eines Ein–Stufen–Prozesses. Das am besten bekannte Beispiel der Zwei–Stufen–Rekombination ist der Elektroneneinfang in den 2p3/2–Zustand des nackten Ions und anschließendem Lyman–1–Zerfall (2p3/2 ! 1s1/2). Im Rahmen der Dichte–Matrix–Theorie wurden sowohl die Winkelverteilung als auch die lineare Polarisation der charakteristischen Photonen untersucht. Beide (messbaren) Größen werden beträchtlich durch die Interferenz des E1–Kanals (elektrischer Dipol) mit dem viel schwächeren M2–Kanal (magnetischer Quadrupol) beeinflusst. Für die Winkelverteilung des Lyman–1 Zerfalls im Wasserstoff–ähnlichen Uran führt diese E1–M2–Mischung zu einem 30%–Effekt. Die Berücksichtigung dieser Interferenz behebt die bisher vorhandene Diskrepanz von Theorie und Experiment beim Alignment des 2p3/2–Zustands. Neben diesen Ein–Teichen–Querschnitten (Messung des Einfangphotons oder des charakteristischen Photons) wurde auch die Korrelation zwischen den beiden berechnet. Diese Korrelationen sollten in X–X–Koinzidenz–Messungen beobbachtbar sein. Der Schwerpunkt dieser Untersuchungen lag bei der Photon–Photon–Winkelkorrelation, die experimentell am einfachsten zu messen ist. In dieser Arbeit wurden ausführliche Berechnungen der koinzidenten X–X–Winkelverteilungen beim Elektroneneinfang in den 2p3/2–Zustand des nackten Uranions und beim anschließenden Lyman–1–Übergang durchgeführt. Wie bereits erwähnt, hängt die Winkelverteilung des charakteristischen Photons nicht nur vom Winkel des Rekombinationsphotons, sondern auch stark von der Spin–Polarisation der einfallenden Teilchen ab. Damit eröffnet sich eine zweite Möglichkeit zur Messung der Polaristion des einfallenden Ionenstrahls bzw. der einfallenden Elektronen.

Molecular quantum similarity in QSAR: applications in computer-aided molecular design

La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.

Different supramolecular hydrogen bond structures and significant changes in magnetic properties in dinuclear mu(2)-1,1-N-3 copper(II) complexes with very similar tridentate Schiff base blocking ligands

Three new basal-apical, mu(2)-1,1-azide bridged complexes, [CuL1(N-3)](2) (1), [CuL2(N-3)](2) (2) and [CuL3(N-3)]2 (3) with very similar tridentate Schiff base blocking ligands [L-1=N-(3-aminopropyl) salicylaldimine, L-2=7-amino-4-methyl-5-azahept-3-en-2-one and L-3=8-amino-4-methyl-5-azaoct-3-en-2-one) have been synthesised and their molecular structures determined by X-ray crystallography. In complex 1, there is no inter-dimer H-bonding. However, complexes 2 and 3 form two different supramolecular structures in which the dinuclear entities are linked by strong H-bonds giving one-dimensional systems. Variable-temperature (300-2 K) magnetic susceptibility measurements and magnetization measurements at 2 K reveal that complexes 1 and 2 have antiferromagnetic coupling while 3 has ferromagnetic coupling which is also confirmed by EPR spectra at 4-300 K. Magnetostructural correlations have been made taking into consideration both the azido bridging ligands and the existence of intermolecular hydrogen bonds in complexes 2 and 3.

A simulation model of self-organising evolvability in software systems

The evolvability of a software artifact is its capacity for producing heritable or reusable variants; the inverse quality is the artifact's inertia or resistance to evolutionary change. Evolvability in software systems may arise from engineering and/or self-organising processes. We describe our 'Conditional Growth' simulation model of software evolution and show how, it can be used to investigate evolvability from a self-organisation perspective. The model is derived from the Bak-Sneppen family of 'self-organised criticality' simulations. It shows good qualitative agreement with Lehman's 'laws of software evolution' and reproduces phenomena that have been observed empirically. The model suggests interesting predictions about the dynamics of evolvability and implies that much of the observed variability in software evolution can be accounted for by comparatively simple self-organising processes.

Towards a unifying framework for pattern transformation in swarm systems

This paper identifies the major challenges in the area of pattern formation. The work is also motivated by the need for development of a single framework to surmount these challenges. A framework based on the control of macroscopic parameters is proposed. The issue of transformation of patterns is specifically considered. A definition for transformation and four special cases, namely elementary and geometrical transformations by repositioning all or some robots in the pattern are provided. Two feasible tools for pattern transformation namely, a macroscopic parameter method and a mathematical tool - Moebius transformation also known as the linear fractional transformation are introduced. The realization of the unifying framework considering planning and communication is reported.

Characterizing intuition in information systems research

The study of intuition is an emerging area of research in psychology, social sciences, and business studies. It is increasingly of interest to the study of management, for example in decision-making as a counterpoint to structured approaches. Recently work has been undertaken to conceptualize a construct for the intuitive nature of technology. However to-date there is no common under-standing of the term intuition in information systems (IS) research. This paper extends the study of intuition in IS research by using exploratory research to cate-gorize the use of the word “intuition” and related terms in papers published in two prominent IS journals over a ten year period. The entire text of MIS Quarterly and Information Systems Research was reviewed for the years 1999 through 2008 using searchable PDF versions of these publications. As far as could be deter-mined, this is the first application of this approach in the analysis of the text of IS academic journals. The use of the word “intuition” and related terms was catego-rized using coding consistent with Grounded Theory. The focus of this research was on the first two stages of Grounded Theory analysis - the development of codes and constructs. Saturation of coding was not reached: an extended review of these publications would be required to enable theory development. Over 400 incidents of the use of “intuition”, and related terms were found in the articles reviewed. The most prominent use of the term of “intuition” was coded as “Intui-tion as Authority” in which intuition was used to validate a research objective or finding; representing approximately 37 per cent of codes assigned. The second most common coding occurred in research articles with mathematical analysis, representing about 19 per cent of the codes assigned, for example where a ma-thematical formulation or result was “intuitive”. The possibly most impactful use of the term “intuition” was “Intuition as Outcome”, representing approximately 7 per cent of all coding, which characterized research results as adding to the intui-tive understanding of a research topic or phenomena. This research contributes to a greater theoretical understanding of intuition enabling insight into the use of intuition, and the eventual development of a theory on the use of intuition in academic IS research publications. It also provides potential benefits to practi-tioners by providing insight into and validation of the use of intuition in IS man-agement. Research directions include the creation of reflective and/or formative constructs for intuition in information systems research.

Numerical test of Born-Oppenheimer approximation in chaotic systems

We study the validity of the Born-Oppenheimer approximation in chaotic dynamics. Using numerical solutions of autonomous Fermi accelerators. we show that the general adiabatic conditions can be interpreted as the narrowness of the chaotic region in phase space. (C) 2009 Elsevier B.V. All rights reserved.

Entanglement degree measure and a criterion for sudden death as a phase transition in bipartite systems

We propose a method to compute the entanglement degree E of bipartite systems having dimension 2 x 2 and demonstrate that the partial transposition of density matrix, the Peres criterion, arise as a consequence Of Our method. Differently from other existing measures of entanglement, the one presented here makes possible the derivation of a criterion to verify if an arbitrary bipartite entanglement will suffers sudden death (SD) based only on the initial-state parameters. Our method also makes possible to characterize the SD as a dynamical quantum phase transition, with order parameter epsilon. having a universal critical exponent -1/2. (C) 2009 Elsevier Inc. All rights reserved.

In situ application of a cellulose bag and an ion exchanger for differentiation of labile and inert metal species in aquatic systems

This work involved the development and application of a new analytical procedure for in-situ characterization of the lability of metal species in aquatic systems by using a system equipped with a diffusion membrane and cellulose organomodified with p-aminobenzoic acid groups (DM-Cell-PAB). To this end, the DM-Cell-PAB system was prepared by adding cellulose organomodified with p-aminobenzoic acid groups (Cell-PAB) to pre-purified cellulose bags. After the DM-Cell-PAB system was sealed, it was examined in the laboratory. The in-situ application involved immersing the DM-Cell-PAB system in two different rivers, enabling us to study the relative lability of metal species (Cu, Cd, Fe, Mn, and Ni) as a function of time and quantity of exchanger. The procedure is simple and opens up a new perspective for understanding environmental phenomena relating to the complexation, transport, stability, and lability of metal species in aquatic systems rich in organic matter.