Cette thèse porte sur l'étude de trois systèmes de spins basse dimension par diffraction et diffusion inélastique de neutrons. Dans le composé DMACuCl3, les mesures macroscopiques semblent indiquer la coexistence de deux types de dimères : antiferromagnétique et ferromagnétique. Une étude par diffraction nous a permis de déterminer sa structure magnétique en champ nul qui prouve l'existence des deux dimères de manière irrévocable. Il a été montré que le composé de type Ising BaCo2V2O8 serait le premier système présentant un ordre magnétique incommensurable longitudinal (ICL) sous champ. Tout d'abord, nous avons déterminé la structure magnétique en champ nul. Ensuite, nous avons suivi l'évolution du vecteur de propagation en fonction du champ magnétique caractérisant ainsi l'entrée dans la phase ICL à Hc = 3.9 T. La détermination de l'ordre magnétique de la phase ICL confirme que BaCo2V2O8 est le premier composé présentant un ordre magnétique colinéaire à la direction du champ. Il a été montré que le composé organique DF5PNN est bien décrit à basse température par des chaînes de spins à couplages alternés. Or la structure cristallographique connue à température ambiante implique des couplages uniformes. Notre étude par diffraction montre l'existence d'une transition structurale à basse température (Tc = 450 mK) faisant passer du groupe d'espace C2/c à Pc, et expliquant la nature alternée des interactions. Nous avons également caractérisé une transition structurale induite sous champ (Hc = 1.1 T) faisant revenir le groupe d'espace à C2/c. Cette transition implique un retour à l'uniformité des échanges, ce que nous avons confirmé en étudiant les excitations magnétiques.

L'objet de cette thèse est l'étude des propriétés magnétiques de deux systèmes bidimensionels. Le premier correspond à des composés de cuprate ou vanadate qui peuvent être modélisés par un système de spins sur réseau carré et un modèle d'Heisenberg à trois couplages, avec un premier couplage ferromagnétique et des couplages deuxièmes et troisièmes voisins antiferromagnétiques. Le système ainsi obtenu constitue un système frustré. Après obtention du diagramme de phase classique en fonction des couplages, nous avons étudié l'effet sur celui-ci des fluctuations quantiques par la méthode des bosons de Holstein-Primakov et celle des bosons de Schwinger. Le deuxième type de système auquel nous nous sommes intéressés sont les systèmes finis de graphène. Pour étudier ce matériau, nous avons utilisé une approximation champ moyen du modèle d'Hubbard. Dans un premier temps nous avons retrouvé des résultats déjà connus confirmant ainsi une implémentation correcte de notre modèle. Nous avons ensuite cherché à établir la précision de cette méthode en comparant les résultats obtenus par cette méthode avec ceux obtenus par diagonalisation exacte du modèle et ceux obtenus par simulation Monte Carlo. Et en dernier lieu nous avons mis en évidence une signature dynamique de l'aimantation des bords en zigzag des systèmes finis de graphène.

<p>This thesis proposes a simplification of the model for dependent Bernoulli variables presented in Cox and Snell (1989). The simplified model, referred to as the simplified Cox model, is developed for identically distributed and dependent Bernoulli variables.</p><p>Properties of the model are presented, including expressions for the loglikelihood function and the Fisher information. The special case of a bivariate symmetric model is studied in detail. For this particular model, it is found that the number of design points in a locally D-optimal design is determined by the log-odds ratio between the variables. Under mutual independence, both a general expression for the restrictions of the parameters and an analytical expression for locally D-optimal designs are derived.</p><p>Focusing on the bivariate case, score tests and likelihood ratio tests are derived to test for independence. Numerical illustrations of these test statistics are presented in three examples. In connection to testing for independence, an E-optimal design for maximizing the local asymptotic power of the score test is proposed.</p><p>The simplified Cox model is applied to a dental data. Based on the estimates of the model, optimal designs are derived. The analysis shows that these optimal designs yield considerably more precise parameter estimates compared to the original design. The original design is also compared against the E-optimal design with respect to the power of the score test. For most alternative hypotheses the E-optimal design provides a larger power compared to the original design.</p>

<p>Oligosaccharides (carbohydrates) are a large class of biological molecules that are important as energy sources in the human body and have enormously varied biological functions. It is generally believed that biological activities of carbohydrates are related to their internal dynamics. The dynamic properties of some oligosaccharides in solution are studied in this thesis, by NMR relaxation. We have employed relaxation interference effects to investigate the conformational dynamics within oligosaccharides (in-tramolecular dynamics) and paramagnetic relaxation enhancement (PRE) as an experimental tool to study intermolecular dynamics. Most of the thesis concerns the dynamics of the methylene group in the two possibly mobile parts of the oligosaccharide: in the exocyclic hydroxymethyl moiety and in the glycosidic linkage position. To perform conformational dynamic studies, the more traditional auto-relaxation pa-rameters are combined with the relaxation interference terms or the cross-correlated relaxation rates (CCRRs). Some experimental schemes based on the initial-rate technique were developed for measuring CCRRs. The techniques are useful for labelled sugars as well as naturally abundant ones. Furthermore, various dynamical models ranging from the Lipari–Szabo approach to several more informative and complicated models such as the two-site jump model, restricted internal rotation and slowly relaxing local structure (SRLS), have been employed to interpret our experimental data. We have combined and com-pared different models; we have also developed a novel approach to existing models, by scaling dipolar coupling constants (DCC), to extract the dynamic behaviour and structural properties of the system. We found that the auto- and cross-correlated relaxation data analyses yield a consistent picture of the dynam-ics in all cases. Additionally, our investigations show that CCRRs are practically important for verifica-tion of certain dynamical and structural information that is difficult to be determined by other means. Moreover, the anisotropy of the carbon-13 chemical shielding tensor in the methylene group has been estimated, using the interference between dipole-dipole and chemical shift anisotropy.</p><p>This thesis also discusses using the PRE to investigate sugar dynamics relative to a paramagnetic MRI contrast agent in solution, which might be important in medicine. We have studied the intramolecu-lar dynamics of the trisaccharide raffinose in the presence of a gadolinium complex. We also investigated the effect of translational diffusion instead of rotational diffusion, which is normally more important in NMR. The paramagnetically enhanced spin–lattice relaxation rates of aqueous protons over a wide range of magnetic fields and of carbon-13 and protons of the sugar at high fields have been measured. The nuclear magnetic relaxation dispersion of water protons and the PREs of proton and carbon in the sugar are interpreted in terms of the model recently developed in our laboratory, allowing both outer- and inner-sphere PREs for water protons, but allowing only the outer sphere PRE for nuclei in the sugar. We found that the relative diffusion has a stronger effect on the PRE than the electron spin relaxation.</p>

This thesis proposes a simplification of the model for dependent Bernoulli variables presented in Cox and Snell (1989). The simplified model, referred to as the simplified Cox model, is developed for identically distributed and dependent Bernoulli variables. Properties of the model are presented, including expressions for the loglikelihood function and the Fisher information. The special case of a bivariate symmetric model is studied in detail. For this particular model, it is found that the number of design points in a locally D-optimal design is determined by the log-odds ratio between the variables. Under mutual independence, both a general expression for the restrictions of the parameters and an analytical expression for locally D-optimal designs are derived. Focusing on the bivariate case, score tests and likelihood ratio tests are derived to test for independence. Numerical illustrations of these test statistics are presented in three examples. In connection to testing for independence, an E-optimal design for maximizing the local asymptotic power of the score test is proposed. The simplified Cox model is applied to a dental data. Based on the estimates of the model, optimal designs are derived. The analysis shows that these optimal designs yield considerably more precise parameter estimates compared to the original design. The original design is also compared against the E-optimal design with respect to the power of the score test. For most alternative hypotheses the E-optimal design provides a larger power compared to the original design.

Oligosaccharides (carbohydrates) are a large class of biological molecules that are important as energy sources in the human body and have enormously varied biological functions. It is generally believed that biological activities of carbohydrates are related to their internal dynamics. The dynamic properties of some oligosaccharides in solution are studied in this thesis, by NMR relaxation. We have employed relaxation interference effects to investigate the conformational dynamics within oligosaccharides (in-tramolecular dynamics) and paramagnetic relaxation enhancement (PRE) as an experimental tool to study intermolecular dynamics. Most of the thesis concerns the dynamics of the methylene group in the two possibly mobile parts of the oligosaccharide: in the exocyclic hydroxymethyl moiety and in the glycosidic linkage position. To perform conformational dynamic studies, the more traditional auto-relaxation pa-rameters are combined with the relaxation interference terms or the cross-correlated relaxation rates (CCRRs). Some experimental schemes based on the initial-rate technique were developed for measuring CCRRs. The techniques are useful for labelled sugars as well as naturally abundant ones. Furthermore, various dynamical models ranging from the Lipari–Szabo approach to several more informative and complicated models such as the two-site jump model, restricted internal rotation and slowly relaxing local structure (SRLS), have been employed to interpret our experimental data. We have combined and com-pared different models; we have also developed a novel approach to existing models, by scaling dipolar coupling constants (DCC), to extract the dynamic behaviour and structural properties of the system. We found that the auto- and cross-correlated relaxation data analyses yield a consistent picture of the dynam-ics in all cases. Additionally, our investigations show that CCRRs are practically important for verifica-tion of certain dynamical and structural information that is difficult to be determined by other means. Moreover, the anisotropy of the carbon-13 chemical shielding tensor in the methylene group has been estimated, using the interference between dipole-dipole and chemical shift anisotropy. This thesis also discusses using the PRE to investigate sugar dynamics relative to a paramagnetic MRI contrast agent in solution, which might be important in medicine. We have studied the intramolecu-lar dynamics of the trisaccharide raffinose in the presence of a gadolinium complex. We also investigated the effect of translational diffusion instead of rotational diffusion, which is normally more important in NMR. The paramagnetically enhanced spin–lattice relaxation rates of aqueous protons over a wide range of magnetic fields and of carbon-13 and protons of the sugar at high fields have been measured. The nuclear magnetic relaxation dispersion of water protons and the PREs of proton and carbon in the sugar are interpreted in terms of the model recently developed in our laboratory, allowing both outer- and inner-sphere PREs for water protons, but allowing only the outer sphere PRE for nuclei in the sugar. We found that the relative diffusion has a stronger effect on the PRE than the electron spin relaxation.

In this thesis, I present a microscopic theory of quantum circuits based on interacting electron spins in quantum dot molecules. We use the Linear Combination of Harmonic Orbitals-Configuration Interaction (LCHO-CI) formalism for microscopic calculations. We then derive effective Hubbard, t-J, and Heisenberg models. These models are used to predict the electronic, spin and transport properties of a triple quantum dot molecule (TQDM) as a function of topology, gate configuration, bias and magnetic field. With these theoretical tools and fully characterized TQDMs, we propose the following applications: 1. Voltage tunable qubit encoded in the chiral states of a half-filled TQDM. We show how to perform single qubit operations by pulsing voltages. We propose the "chirality-to-charge" conversion as the measurement scheme and demonstrate the robustness of the chirality-encoded qubit due to charge fluctuations. We derive an effective qubit-qubit Hamiltonian and demonstrate the two-qubit gate. This provides all the necessary operations for a quantum computer built with chirality-encoded qubits. 2. Berry's phase. We explore the prospect of geometric quantum computing with chirality-encoded qubit. We construct a Herzberg circuit in the voltage space and show the accumulation of Berry's phase. 3. Macroscopic quantum states on a semiconductor chip. We consider a linear chain of TQDMs, each with 4 electrons, obtained by nanostructuring a metallic gate in a field effect transistor. We theoretically show that the low energy spectrum of the chain maps onto that of a spin-1 chain. Hence, we show that macroscopic quantum states, protected by a Haldane gap from the continuum, emerge. In order to minimize decoherence of electron spin qubits, we consider using electron spins in the p orbitals of the valence band (valence holes) as qubits. We develop a theory of valence hole qubit within the 4-band k.p model. We show that static magnetic fields can be used to perform single qubit operations. We also show that the qubit-qubit interactions are sensitive to the geometry of a quantum dot network. For vertical qubit arrays, we predict that there exists an optimal qubit separation suitable for the voltage control of qubit-qubit interactions.

In this thesis, I present a microscopic theory of quantum circuits based on interacting electron spins in quantum dot molecules. We use the Linear Combination of Harmonic Orbitals-Configuration Interaction (LCHO-CI) formalism for microscopic calculations. We then derive effective Hubbard, t-J, and Heisenberg models. These models are used to predict the electronic, spin and transport properties of a triple quantum dot molecule (TQDM) as a function of topology, gate configuration, bias and magnetic field. With these theoretical tools and fully characterized TQDMs, we propose the following applications: 1. Voltage tunable qubit encoded in the chiral states of a half-filled TQDM. We show how to perform single qubit operations by pulsing voltages. We propose the "chirality-to-charge" conversion as the measurement scheme and demonstrate the robustness of the chirality-encoded qubit due to charge fluctuations. We derive an effective qubit-qubit Hamiltonian and demonstrate the two-qubit gate. This provides all the necessary operations for a quantum computer built with chirality-encoded qubits. 2. Berry's phase. We explore the prospect of geometric quantum computing with chirality-encoded qubit. We construct a Herzberg circuit in the voltage space and show the accumulation of Berry's phase. 3. Macroscopic quantum states on a semiconductor chip. We consider a linear chain of TQDMs, each with 4 electrons, obtained by nanostructuring a metallic gate in a field effect transistor. We theoretically show that the low energy spectrum of the chain maps onto that of a spin-1 chain. Hence, we show that macroscopic quantum states, protected by a Haldane gap from the continuum, emerge. In order to minimize decoherence of electron spin qubits, we consider using electron spins in the p orbitals of the valence band (valence holes) as qubits. We develop a theory of valence hole qubit within the 4-band k.p model. We show that static magnetic fields can be used to perform single qubit operations. We also show that the qubit-qubit interactions are sensitive to the geometry of a quantum dot network. For vertical qubit arrays, we predict that there exists an optimal qubit separation suitable for the voltage control of qubit-qubit interactions.

A solar fiber optic lighting system, SP3 from the Swedish company Parans Solar Lighting AB, has been installed in a study area/corridor test site. A collector is tracking the sun during daytime, focusing the direct sun irradiance via Fresnel lenses into optical fibers, which guide the solar light into the building. The illumination properties of the system have been characterized. The energy saving due to reduced need of artificial lighting have been calculated and methods for balancing the artificial lights in the test site have been evaluated. The illumination at the test site using solar light was at least as high as when using the artificial lights and even higher at very clear days. The luminous flux output (500 lm) was somewhat lower than specified by the manufacturer (550 lm) at 100 000 lx direct sun illuminance. The output at 130 000 lx was high 767±33 lm the sunlight coupling efficiency 23 %. However, for a 20 m SP3 system the luminous flux output (400 lm) at 100 000 lx was higher than specified (350 lm). The SP3 system of Parans provides high quality solar light. It has a fuller spectrum close to the spectrum of the sun compared to the fluorescent lights at the test site. The correlated color temperature of the system was 5800±300 K and the color rendering index 84.9±0.5. The lighting energy saved due to decreased need for artificial light was estimated to 19 % in Uppsala which has 1790 annual sun hours. The savings in Italy, which has 3400 sun hours, is 46 %. Additional saving, especially in warmer countries can be obtained due to decreased need for cooling in the building as the solar luminaires provide negligible heat to the indoor air. Economical saving could also be realized by improved well-being of the occupants spending time under the solar luminaires. Three ways of balancing the artificial light due to sunshine fluctuations have been investigated. The global horizontal irradiance could not be used as a control signal for balancing the artificial lights but a pyranometer attached to the SP3 sun tracking collector was usable. Also the signal from an indoor luxmeter sensor could be used for balancing the light. However the signal from the light sensor which makes the SP3 collector to track the sun is probably the most cost effective method as it would serve two purposes; tracking the sun and balancing the artificial lights.

Electronic properties of solids are vitally important for modern technology, one may think of microelectronics, magnetic data storage, communication technologies and others. Sometimes, it seems possible to postpone the step of fundamental understanding when starting the application of a new material. However, lasting success and discovery of principally new approaches is based on it ...