We have studied the critical properties of three-dimensional U(1)-symmetric lattice gauge theories. The models apply to various physical systems such as insulating phases of strongly correlated electron systems as well as superconducting and superfluid states of liquid metallic hydrogen under extreme pressures. This thesis contains an introductory part and a collection of research papers of which seven are published works and one is submitted for publication. Paper I: Critical properties of the 2+1-dimensional compact abelian Higgs model with gauge charge q=2 are studied. We introduce a novel method of computing the third moment M3 of the action which allows us to extract correlation length and specific heat critical exponents ν and α without invoking hyperscaling. Finite-size scaling analysis of M3 yields the ratio (1+α)/ν and 1/ν separately. We find that α and ν vary along the critical line of the theory, which however exhibits a remarkable resilience of Z2 criticality. We conclude that the model is a fixed-line theory, which we propose to characterize the zero temperature quantum phase transition from a Mott-Hubbard insulator to a charge fractionalized insulator in two spatial dimensions. Paper II: Large scale Monte Carlo simulations are employed to study phase transitions in the three-dimensional compact abelian Higgs model in adjoint representations of the matter field, labeled by an integer q, for q=2,3,4,5. We also study various limiting cases of the model, such as the Zq lattice gauge theory, dual to the 3DZq spin model, and the 3D xy spin model which is dual to the Zq lattice gauge theory in the limit q → ∞. In addition, for benchmark purposes, we study the 2D square lattice 8-vertex model, which is exactly solvable and features non-universal critical exponents. The critical exponents α and ν are calculated from finite size scaling of the third moment of the action, and the method is tested thoroughly on models with known values for these exponents. We have found that for q=3, the three-dimensional compact abelian Higgs model exhibits a second order phase transition line which joins a first order phase transition line at a tricritical point. The results for q=2 in Paper I are reported with a higher lever of detail. Paper III: This paper is based on a talk by F. S. Nogueira in the Aachen HEP 2003 conference where a review of the results for the compact abelian Higgs model from Paper I and Paper II was presented, as well as the results for the q=1 case studied by F. S. Nogueira, H. Kleinert and A. Sudbø. Paper IV: We study the effects of a Chern-Simons (CS) term in the phase structure of two different abelian gauge theories in three dimensions. By duality transformations we show how the compact U(1) gauge theory with a CS term for certain values of the CS coupling can be written as a gas of vortex loops interacting through steric repulsion. This theory is known to exhibit a phase transition governed by proliferation of vortex loops. We also employ Monte Carlo simulations to study the non-compact U(1) abelian Higgs model with a CS term. Finite size scaling of the third moment of the action yields critical exponents α and ν that vary continuously with the strength of the CS term, and a comparison with available analytical results is made. Paper V: The critical properties of N-component Ginzburg-Landau theory are studied in d=2+1 dimensions. The model is dualized to a theory of N vortex fields interacting through a Coulomb and a screened potential. The model with N=2 shows two anomalies in the specific heat. From Monte Carlo simulations we calculate the critical exponents α and ν and the mass of the gauge field. We conclude that one anomaly corresponds to an inverted 3D xy fixed point, while the other corresponds to a 3D xy fixed point. There are N fixed points, namely one corresponding to an inverted 3D xy fixed point, and N-1corresponding to neutral 3D xy fixed points. Applications are briefly discussed. Paper VI: The phase diagram and critical properties of the N-component London superconductor are studied both analytically and through large-scale Monte-Carlo simulations in d=2+1 dimensions. The model with different bare phase stiffnesses for each flavor is a model of superconductivity which should arise out of metallic phases of light atoms under extreme pressure. A projected mixture of electronic and protonic condensates in liquid metallic hydrogen under extreme pressure is the simplest example, corresponding to N=2 with individually conserved matter fields. We compute critical exponents α and ν for N=2 and N=3. The results from Paper V are presented at a higher level of detail. For the arbitrary N case, there are N fixed points,namely one charged inverted 3D xy fixed point, and N-1 neutral 3D xy fixed points. We explicitly identify one charged vortex mode and N-1 neutral vortex modes. The model for N=2 and equal bare phase stiffnesses corresponds to a field theoretical description of an easy-plane quantum antiferromagnet. In this case, the critical exponents are computed and found to be non 3D xy values. Furthermore, we study the model in an external magnetic field, and find a novel feature, namely N-1 superfluid phases arising out of N charged condensates. In particular, for N=2 we point out the possibility of two novel types of field-induced phase transitions in ordered quantum fluids: i) A phase transition from a superconductor to a superfluid or vice versa, driven by tuning an external magnetic field. This identifies the superconducting phase of liquid metallic hydrogen as a novel quantum fluid. ii) A phase transition corresponding to a quantum fluid analogue of sublattice melting, where a composite field-induced Abrikosov vortex lattice is decomposed and disorders the phases of the constituent condensate with lowest bare phase stiffness. Both transitions belong to the 3D xy universality class. Paper VII: We consider the vortex superconductor with two individually conserved condensates in a finite magnetic field. The ground state is a lattice of cocentered vortices in both order parameters. We find two novel phase transitions when temperature is increased at fixed magnetic field. i) A "vortex sublattice melting" transition where vortices in the field with lowest phase stiffness ("light vortices") loose cocentricity with the vortices with large phase stiffness ("heavy vortices"), entering a liquid state (the structure factor of the light vortex sublattice vanishes continuously.) This transition is in the 3D xy universality class. ii) A first order melting transition of the lattice of heavy vortices in a liquid of light vortices. Paper VIII: We report on large-scale Monte Carlo simulations of a novel type of a vortex matter phase transition which should take place in a three dimensional two-component superconductor. We identify the regime where first, at a certain temperature a field-induced lattice of co-centered vortices of both order parameters melts, causing the system to loose superconductivity. In this state the two-gap system retains a broken composite symmetry and we observe that at a higher temperature it undergoes an extra phase transition where the disordered composite one-flux-quantum vortex lines are "ionized" into a "plasma" of constituent fractional flux vortex lines in individual order parameters. This is the hallmark of the superconductor-to-superfluid-to-normal fluid phase transitions projected to occur in e.g. liquid metallic hydrogen.

In the past decade, tremendous progress has been made in organic field effecttransistors. Fused oligothiophenes and anthracene molecules are fascinatingmacromolecules having unique optoelectronic properties. These compounds are successfully employed as active components in optoelectronic devices including field effect transistors. Our goal is to design and synthesize conjugated molecular materials, which are highly functionalized through structural modifications in order to enhance their electronic, photonic, and morphological properties. The main desire is to synthesize novel organic fused-arenes having efficient charge carrier mobilities, as well as to optimize optical properties for organic field effect transistors (OFETs). Novel series of fused arene molecules of 9,10-di(thiophen-3-yl)anthracene (1), trans-2,5-(dianthracene-9- vinyl)thiophene (2), trans-5,5’-(dianthracene-9-yl)vinyl)- 2,2’-bithiophene (3), 5,5’-di(2 thiophene)-2,2’-bithiophene (4) , 9,10-(divinyl)anthracene core with 1- phenylcarboxypyrene (6) and polymers of poly(anthracene-co-bithiophene) (5) and poly(anthracene) (7) have been synthesized as promising materials for organic field effect transistors (OFETs). These compounds were confirmed and characterized by 1H-NMR, FT-IR, and elemental analysis. Their optical, thermal, and electronic properties were investigated using UV-Vis and photoluminescence spectroscopy, and thermogravimetric analysis respectively. Future studies will focus on evaluating OFETs performance of these material.

Selective laser melting process is an additive manufacturing technique that allows obtaining, from a 3D model, a physical model through a layer-by-layer manufacturing strategy. Several machines are commercially available, known as 3D printers. Recently, technology improvements have allowed the use of metallic materials; however, the amount of materials available is low due to the difficulty to find adequate manufacturing parameters. The thesis proposes a methodology, using an inclined plane, to set the minimum energy density to melt a continuous track, the first step of the melting process. Different process parameters from several commercials machines have been used to evaluate dimensional and mechanical properties. Replicas of traditional products have been fabricated using additive process and they have been compared. Finally, a protocol to use a selective laser melting process to reconstruct a personalized jaw prosthesis has been shown / La fusió selectiva per làser és un procés de fabricació additiva que permet obtenir, d'un disseny en 3D, un model físic de forma ràpida i a través d'una estratègia de fabricació capa a capa. Existeixen diferents màquines comercials anomenades impressores 3D. Actualment, les millores tècniques desenvolupades han permès la utilització de materials metàl·lics, no obstant, la quantitat de materials que es poden utilitzar és baix degut a la dificultat per trobar els paràmetres de fabricació més adequats. La tesis proposa una metodologia, a través d’un pla inclinat, que permet definir la densitat d’energia mínima per fondre un cordó continu, el primer pas del procés de fusió làser. Diferents paràmetres de varies màquina comercials s'han utilitzat per avaluar variables dimensionals i mecàniques. S'han comparat rèpliques fabricades mitjançant processos tradicionals i processos additius. Finalment, s'ha realitzat un protocol per a reconstruir una mandíbula personalitzada utilitzant la fusió selectiva per làser

By allowing to measure the magnetic field distribution inside a material, muon spin rotation experiments have the potential to provide valuable information about microscopic properties of high-temperature superconductors. Nevertheless, information about the intrinsic superconducting properties of the material is masked by random thermal and static fluctuations of the magnetic field which penetrates the material in the form of vortices of quantized magnetic flux. A good understanding of the fluctuations of those vortices is needed for the correct determination of intrinsic properties, notably the coherence length &xi;, and the field penetration depth &lambda;. We develop a simulation based on the Metropolis algorithm in order to understand the effect, on the magnetic field distribution, of disorder- and thermally-induced fluctuations of the vortex lattice inside a layered superconductor. <br /><br /> Our model correctly predicts the melting temperatures of the YBa₂Cu₃O_{6. 95} (YBCO) superconductor but largely underestimates the observed entropy jump. Also we failed to simulate the high field disordered phase, possibly because of a finite size limitation. In addition, we found our model unable to describe the first-order transition observed in the highly anisotropic Bi₂Sr₂CaCu₂O_8+<em>y</em>. <br /><br /> Our model predicts that for YBCO, the effect of thermal fluctuations on the field distribution is indistinguishable from a change in &xi;. It also confirms the usual assumption that the effect of static fluctuations at low temperature can be efficiently modeled by convolution of the field distribution with a Gaussian function. However the extraction of &xi; at low fields requires a very high resolution of the field distribution because of the low vortex density.

By allowing to measure the magnetic field distribution inside a material, muon spin rotation experiments have the potential to provide valuable information about microscopic properties of high-temperature superconductors. Nevertheless, information about the intrinsic superconducting properties of the material is masked by random thermal and static fluctuations of the magnetic field which penetrates the material in the form of vortices of quantized magnetic flux. A good understanding of the fluctuations of those vortices is needed for the correct determination of intrinsic properties, notably the coherence length &xi;, and the field penetration depth &lambda;. We develop a simulation based on the Metropolis algorithm in order to understand the effect, on the magnetic field distribution, of disorder- and thermally-induced fluctuations of the vortex lattice inside a layered superconductor. <br /><br /> Our model correctly predicts the melting temperatures of the YBa₂Cu₃O_{6. 95} (YBCO) superconductor but largely underestimates the observed entropy jump. Also we failed to simulate the high field disordered phase, possibly because of a finite size limitation. In addition, we found our model unable to describe the first-order transition observed in the highly anisotropic Bi₂Sr₂CaCu₂O_8+<em>y</em>. <br /><br /> Our model predicts that for YBCO, the effect of thermal fluctuations on the field distribution is indistinguishable from a change in &xi;. It also confirms the usual assumption that the effect of static fluctuations at low temperature can be efficiently modeled by convolution of the field distribution with a Gaussian function. However the extraction of &xi; at low fields requires a very high resolution of the field distribution because of the low vortex density.

Confinement effect on semiconductor nanowires properties. Alexis Nduwimana 100 pages Directed by Dr. Mei-Yin Chou We study the effect of confinement on various properties of semiconductor nanowires. First, we study the size and direction dependence of the band gap of germanium nanowires. We use the density functional theory in the local density approximation. Results shows that the band gap decreases with the diameter The susceptibility of these nanowires is also computed. Second, we look at the confinement effect on the piezoelectric coefficients of ZnO and AlN nanowires. The Berry phase method is used. It is found that depending on passivation, thepiezoelectric effect can decrease or increase. Finally, we study the size and direction dependence of the melting temperature of silicon nanowires. We use the molecular dynamics with the Stillinger Weber potential. Results indicate that the melting temperature increases with the nanowire diameter and that it is direction dependent.

No description available.

A technology for optimization of potential parameters from condensed phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular, we show that the Newton Trust-Region protocol allows for accurate and robust optimization. POP is illustrated for a toy problem of alanine dipeptide and is applied to folding of the peptide WAAAH. The helix fraction is highly sensitive to the potential parameters while the slope of the melting curve is not. The sensitivity variations make it difficult to satisfy both observations simultaneously. We conjecture that there is no set of parameters that reproduces experimental melting curves of short peptides that are modeled with the usual functional form of a force field. We then apply the newly developed technology to study the liquid mixture of tert-butanol and water. We are able to obtain, after 4 iterations, the correct phase behavior and accurately predict the value of the Kirkwood Buff (KB) integrals. We further illustrate that a potential that is determined solely by KB information, or the pair correlation function, is not necessarily unique. / text

Deformation and partial melting have long been recognized to occur together, but differentiating which actually occurred first has remained enigmatic. Prevailing theories suggest that partial melting typically occurs first, and deformation is localized into melt-rich areas because they are rheologically weak. However, evidence from three different areas, suggests the role of strain has been underestimated in localizing partial melting. The Wet Mountains of central Colorado provide evidence for synchronous partial melting and deformation, with each process enhancing the other. Throughout the Wet Mountains, deformation is concentrated in areas where melt producing reactions occurred, and melt appears to be localized along deformation-related features. Melt microstructures present within the Wet Mountains correlate well with crustal-scale plutons and magmatic bodies and provide a proxy for crustal-scale melt flow. Granitic gneisses from the Llano Uplift, central Texas, provide evidence for partial melting occurring within small-scale shear zones and surrounding country rocks, synchronously. In the field, shear zones appear to contain former melt, whereas the country rock does not provide macroscopic evidence for partial melting. However, detailed microstructural investigation of shear zones and country rocks indicates the same density of melt microstructures, in both rock types. Melt microstructures are important for understanding the full melting history of a rock and without detailed structural and petrographic analysis, erroneous conclusions may be reached. Granulite-facies migmatites of the Albany-Fraser Orogen, southwestern Australia, have undergone partial melting, synchronous with three phases of bidirectional extension. Four major groups of leucosomes, including: foliation-parallel, cross-cutting, boudin neck and jumbled channelway leucosomes and late pegmatites were analyzed via whole-rock geochemistry, and there is evidence for fluid-saturated and -undersaturated biotite- and amphibole-dehydration melting. Migmatites from these three locations contain pseudomorphs of melt along subgrain and grain boundaries, areas of high dislocation density, in quartz and plagioclase. For these rocks that involve multicomponent systems, the primary cause for preferential melting in high strain locations is enhanced diffusion rates along the subgrain boundary because of pipe diffusion or water associated with dislocations. / text

Composition and texture of the Middle and Late Eocene volcanic, volcaniclastic, and volcanic-sedimentary rocks in the Bijgerd-Kuh e Kharchin area, in the Uromieh-Dokhtar zone northwest of Saveh, Iran, suggest the complexity of the magmatic system that involved multiple eruptions from one or more sources. Hydrated volcanic fragments in hyaloclastic rocks, and the presence of a sequence of shallow and intermediate-depth marine microfossils, suggest that the Middle Eocene units were erupted in a marine basin. The bimodal volcanism of the Late Eocene is distinguished by the presence of four alternating sequences of hyaloclastite lava and ignimbrite. The REE patterns show spatial homogeneity and temporal heterogeneity in the composition of all the Late Eocene sequences, suggesting origination of magma from varying sources that erupted at different times. The trace element distributions of the hyaloclastites and ignimbrites are compatible with those evolved through fractional crystallization of the lower and upper continental crust, respectively.