The structural, electronic, and superconducting properties of one dimensional materials are calculated from first principles, using the density functional theory. Nanotubes and nanowires are important building blocks in nanotechnology, in particular for nanoelectronics. In this manuscript, the growth of carbon nanotubes is studied through the interaction between carbon and the transition metal atoms used as growth catalysts. The accepted model for a new phase of nanotube-like molybdenum disulfide is critically examined using comparisons of energetic stability and types of chemical bonding in different candidate structures which have similar compositions. The epitaxial growth of diamond carbon on (100) iridium is exceptionally favorable. The differences between various substrates used experimentally are studied, and the specificity of Ir is shown. Finally, the characteristics of the electron-phonon interaction in aluminium nanowires are determined. The structural instabilities and the differences in the electron-phonon coupling are calculated for straight monoatomic wires, zigzag wires, and thicker straight wires. The constrained geometry of the wires generates a coupling which can be very strong or almost vanish, depending on the structural details, but which is concentrated in the longitudinal high-frequency phonons.

This work presents new development and applications of ab-initio simulation tools for material science. Focus lies on materials with strong electronic correlation and strong spin-orbit coupling. Improvements on methods for solving the impurity problem in LDA+DMFT is presented, as well as a reliant method for charge self-consistency in a LMTO based electronic structure code. A new adaptive scheme for Brillouin zone integration is developed, where we show a strong reduction of numerical noise compared to standard techniques. A reformulation of the standard LDA+U method aiming to reduce the number of free parameters is introduced. Fast and realistic reduction of the number of free parameters provides the possibility of high throughput calculations and enabled us to study a large number of compounds. An analysis method for polarization in terms of coupled multipoles, and their corresponding energy contributions is developed and applied. This led to the formulation of Katt's rules, a set of rules complementary to Hund's rules. Katt's rules applies for occupying the orbitals of an electronic shell with strong spin-orbit coupling. The analysis is also used to investigate the unconventional Uranium based superconductors URu2Si2, UPt3, UPd2Al3 and UNi2Al3, as well as the high temperature superconductor LaOFeAs. We also investigate the non-magnetic delta-phase of Plutonium, providing insight to the electronic structure and the branching ratios of 4d to 5f transitions seen in photo emission spectra.The influence of surface reconstruction on the magneto crystalline anisotropy is investigated in multilayer Fe/ZnSe, showing that Fe deposited on an unreconstructed interface strongly reduces the uniaxial component of the MAE. We provide a detailed understanding of the magnetic properties of Fe2P, opening possible routes for enhancing the MAE in this system. A general route to strong MAE in nano-laminates is presented, we apply this to propose a candidate with extremely strong anisotropy energy density, 5Fe/2W1-xReX for x=[0.6-0.8].

This work explores the effects of weak nonlinearity on harmonic oscillators.Two particular systems are studied experimentally: A superconductingresonator formed from a coplanar waveguide that oscillates at microwave frequencies,and the cantilever of an atomic force microscope (AFM) vibratingat ultrasonic frequencies. Both of these systems are described in the introduction,followed by a theory chapter giving a general theoretical framework for nonlinear oscillators. Basic properties of nonlinear oscillators, such asbifurcation and intermodulation, are explained using simple models. Experimental methods, including cryogenic and microwave measurement techniques,are described in some detail. The nonlinear superconducting resonator is studied for use as a parametric amplifier. A strong drive tone, called the pump, drives the oscillator nearthe point of bifurcation. A second, much weaker drive signal that is slightlydetuned from the pump, will cause energy to move from the pump to the signal, giving signal amplification. We have measured a signal gain greaterthan 22 dB in a bandwidth of 30 kHz, for a resonator pumped at 7.6 GHz.This type of amplifier is phase-sensitive, meaning that signals in phase withthe pump will be amplified, but signals in quadrature phase of the pump will be deamplified. Phase-sensitivity has important implications on the amplifier’snoise properties. With a parametric amplifier, a signal can be amplified without any additional noise being added by the amplifier, something that is fundamentally impossible for a standard amplifier. The vibrating AFM cantilever becomes a nonlinear oscillator when it is interacting with a surface. When driven with two frequencies, the amplitudeand phase of the cantilever’s response will develop mixing products, or intermodulation products, that are very sensitive to the exact form of the nonlinearity. Very small changes in the surface properties will be detectable when measuring the intermodulation products. Simultaneously measuring many intermodulation products, or acquiring an intermodulation spectrum,allows one to reconstruct the tip-surface interaction. Intermodulation AFM increases the sensitivity of the measurement or the contrast of the acquiredimages, and provides a means of rapidly measuring the nonlinear tip-surface interaction. The method promises to enhance the functionality of the AFM beyond simple topography measurement, towards quantitative analysis of the chemical or material properties of the surface. / <p>QC 20100812</p>

Chapter 1 to 4 give a short introduction to superconductivity, microscopic theory, phase transitions, and Monte-Carlo simulations. Chapter 2 is about Cooper pairing in different settings, but I also give a short introduction to the Hofstadter problem of lattice fermions on a square lattice in a perpendicular magnetic field. The purpose is to clarify some points in Paper-I. Chapter 3 is about phase transitions, and introduces the important concepts of spontaneous symmetry breaking, scaling, and renormalization. In the last section I stress some of the main differences between first order and second order phase transitions. Chapter 4 starts with a short elementary introduction to Monte-Carlo simulations and proceeds with the important, but somewhat more advanced topic of reweighting. Chapter 5 to 7 are more closely related to the specific projects I have worked on, and are meant to illuminate and clarify some aspects in Paper-II and Paper-III. Chapter 5 introduce the Ginzburg-Landau model in various parametrizations, present some perturbative (mean-field) results, and introduce the concept of topological defects (vortices) and duality. Chapter 6 is closely related to Paper-II and introduce the concept of fractal dimension and the relation between the vortex excitations of the original theory and the dual field theory. Chapter 7 is closely related to Paper-III where we studied the order of the metal to superconductor phase transition. To do this we had to do infinite volume and continuum limit extrapolations. We also had to consider ultraviolet renormalization since the Ginzburg-Landau theory is a continuum field theory with no inherent short scale cut-off. To reduce auto-correlation times we added several improvements to the standard Metropolis algorithm in the Monte-Carlo simulations, the most important being an overrelaxation algorithm for the scalar field and a global update of the scalar amplitude.

Phase transitions and their critical scaling properties, especially in systems with disorder, are important both for our theoretical understanding of our environment, but also for their practical use in applications and materials in our everyday life. This thesis presents results from finite size scaling analysis of critical phenomena in systems with disorder, using high-precision Monte Carlo simulations and state of the art numerical methods. Specifically, theoretical models suitable for simulations in the presence of uncorrelated or correlated disorder are studied. Uncorrelated strong disorder, as present in the two dimensional gauge glass model to study the vortex glass phase of high temperature superconductors in an applied magnetic field is shown to lack a finite temperature phase transition. Further, results from dynamic quantities, such as resistance and autocorrelation functions, indicate the existence of two distinct diverging correlation times, one associated with local relaxation and one associated with vortex phase slips. Correlated disorder is studied both in the superfluid transition of helium-4 and in the anisotropic critical scaling of a transverse Meissner-like transition in an experimental setup of a high temperature superconductor. For the superfluid helium transition, it is shown that the presence of fractally correlated disorder presumably alters the universality class of the pure model. Also, a comparison with experimental data suggests that the critical scaling theory describing the heat capacity of helium-4 may need to be modified in the presence of the disorder. In the case of superconductors, analyzing experimental data from resistance measurements in a system with columnar defects together with an anisotropy in the applied magnetic field, reveals a fully anisotropic scaling regime. Finally, a data analysis is presented from simulations of a charged particle gas system in three dimensions, where the normal Coulomb interaction between charges is changed into a logarithmic interaction. Previous work indicates the possibility of a transition similar to the Kosterlitz-Thouless transition in certain two dimensional systems. On the contrary, our simulations seem to favor a system whose critical scaling behavior is consistent with a transition occurring only at zero critical temperature. Overall, disorder in the model systems studied leads to important modifications of the critical scaling properties of pure systems, and thereby also to possible changes of the corresponding universality classes. This results in interesting predictions with experimentally relevant consequences. / QC 20100811

In this thesis, specific heat, magnetic susceptibility and resistivity studies on the iron-pnictide superconductors LiFeAs, NaFe1-xCoxAs, AFe2As2 (A = K, Ca, Ba), M1-xNaxFe2As2 (M = Ca, Ba), and Ca(Fe1-xCox)2Fe2As2 are presented, from which different intrinsic physical properties are resolved. The combined first-order spindensity wave/structural transition which occurs in the parent compounds of the 122 pnictide systems is shown to gradually shift to lower temperature for low doping levels. Upon higher doping, this transition is completely suppressed and simultaneously, superconductivity appears at lower temperature. In contrast, the phase diagram in Ca(Fe1-xCox)2Fe2As2 is shown to exhibit a pronounced region of coexistence of magnetism and superconductivity. Further important results reported in this work concern the electronic properties and superconducting-gap characteristics. In LiFeAs, the zero-field temperature dependence of the electronic specific heat can be well described by two s-wave gaps, whose magnitudes are in agreement with ARPES results. Our gap analysis in KFe2As2, Ca0.32Na0.68Fe2As2, and Ba0.65Na0.35Fe2As2 single crystals also implies the presence of two s-wave-like gaps. The magnetic phase diagram of LiFeAs and KFe2As2 for magnetic fields along both principal orientations has been constructed and an anisotropy of Hc2(T) of 3 and 5, respectively, has been obtained.

The quest for obtaining higher Tc superconductivity led to the discovery of cuprates about 20 years ago. Since then, they continue to puzzle the scientific community with their bizarre properties like non-BCS superconductivity, pseudo gap, Fermi arcs, linear T resistivity etc. Since these materials show unusually high Tc, a novel mechanism is at play and strong correlations are believed to play an important role. The theme of this thesis work is to study physics of such strongly correlated systems in two dimensions at T = 0 along with development of new theoretical tools necessary for the study. The focus of the thesis is on the ground state studies of strongly correlated models like t-J and Hubbard models using variational Monte Carlo (VMC) and renormalized mean field theory (RMFT). The general method is to propose a variational wave function, motivated by the physics ideas, to be a candidate ground state of the system. Methods to efficiently evaluate the ground state energy and minimizing it with respect to the variational parameters are developed in this work. Antiferromagnetism-superconductivity competition and electron-hole asymmetry in the extended t-J model is investigated. The main result of this work is that increasing the magnitude of the next neighbor hopping (t') on hole doped side strengthen superconductivity while it stabilizes antiferromagnetism on the electron doped side. It is also shown that it is possible to characterize the T = 0 phase diagram with just one parameter called as Fermi Surface Convexity Parameter (FSCP). Next, the possibility of phase separation in the t-J model on a square lattice is investigated using local RMFT technique. It is found that for certain doping, the system phase separates into regions with antiferromagnetic and superconducting orders. Next, the role played by crystalline anisotropy of orthorhombic YBCO cuprates on their properties is examined using anisotropic tx-ty-J model and this ground state study suggests that the anisotropies seen in their properties are plausible solely due to the crystalline anisotropy. A new general method to study strongly correlated systems with singlet ground states is developed and tested in this thesis work. The last part of the thesis explores the possibility of high Tc superconductivity in graphene which is a intermediate coupling resonating valence bond (RVB) system. It is found that undoped graphene is not a superconductor, consistent with the experiments. On doping, the ground state of graphene is found to be a superconductor with “d+id” symmetry whose strength shows a dome as a function of doping which is reminiscent of RVB physics.

Recent studies of the transition metal dichalcogenide niobium diselenide have led to debate in the scientific community regarding the mechanism of the charge density wave (CDW) instability in this material. Moreover, whether or not CDW boosts or competes with superconductivity (SC) is still unknown, as there are experimental measurements which supports both scenarios. Motivated by these measurements we study the interplay of charge density modulations and superconductivity in the context of the Bogoliubov de-Gennes (BdG) equations formulated on a tight-binding lattice. As the BdG equations require large numerical demand, software which utilizes parallel algorithms have been developed to solve these equations directly and numerically. Calculations were performed on a large-scale Beowulf-class PC cluster at the University of Saskatchewan.<p> We first study the effects of inhomogeneity on nanoscale superconductors due to the presence of surfaces or a single impurity deposited in the sample. It is illustrated that CDW can coexist with SC in a finite-size s-wave superconductor. Our calculations show that a weak impurity potential can lead to significant suppression of the superconducting order parameter, more so than a strong impurity. In particular, in a nanoscale d-wave superconductor with strong electron-phonon coupling, the scattering by a weakly attractive impurity can nearly kill superconductivity over the entire sample.<p> Calculations for periodic systems also show that CDW can coexist with s-wave superconductivity. In order to identify the cause of the CDW instability, the BdG equations have been generalized to include the next-nearest neighbour hopping integral. It is shown that the CDW state is strongly affected by the magnitude of the next-nearest neighbour hopping, while superconductivity is not. The difference between the CDW and SC states is a result of the anomalous, or off-diagonal, coupling between particle and hole components of quasiparticle excitations. The Fermi surface is changed as next-nearest neighbour hopping is varied; in particular, the perfect nesting and coincidence of the nesting vectors and the vectors connecting van Hove singularities (vHs) for zero next-nearest neighbor hopping is destroyed, and vHs move away from the Fermi energy. It is found that within our one-band tight-binding model with isotropic s-wave superconductivity, CDW and SC can coexist only for vanishing nearest neighbor hopping and for non-zero hopping, the homogeneous SC state always has the lowest ground-state energy. Furthermore, we find in our model that as the magnitude of the next-nearest neighbor hopping parameter increases, the main cause of the divergence in the dielectric response accompanying the CDW transition changes from nesting to the vHs mechanism proposed by Rice and Scott. It is still an open question as to the origin of CDW and its interplay with SC in multiple-band, anisotropic superconductors such as niobium diselenide, for which fundamental theory is lacking. The work presented in this thesis demonstrates the possible coexistence of charge density waves and superconductivity, and provides insight into the mechanism of electronic instability causing charge density waves.

This thesis considers various strongly correlated quantum phases in solid state and cold atom spin systems. In the first part we focus on phases emerging in multi-orbital materials. We study even-parity spin-triplet superconductivity originating from Hund's coupling between t2g orbitals and investigate the effect of spin-orbit interaction on spin-triplet and spin-singlet pairing. Various aspects of the pairing state are discussed against the backdrop of the spin-triplet superconductor Sr2RuO4. Motivated by the remarkable phenomena observed in the bilayer compound Sr3Ru2O7, which point to the formation of an electronic nematic phase in the presence of critical fluctuations, we investigate how such a broken symmetry state emerges from electronic interactions. Since the broken x-y symmetry is revealed experimentally by applying a small in-plane magnetic field component, we examine nematic phases in a bilayer system and the role of the in-plane magnetic field using a phenomenological approach. In addition, we propose a microscopic mechanism for nematic phase formation specific to Sr3Ru2O7. The model is based on a realistic multi-orbital band structure and local and nearest neighbour interactions. Considering all t2g-orbital derived bands on an equal footing, we find a nematic quantum critical point and a nearby meta-nematic transition in the phase diagram. This finding harbours important implications for the phenomena observed in Sr3Ru2O7. The second part is devoted to the study of the anisotropic bilinear biquadratic spin-1 Heisenberg model, where the existence of an unusual direct phase transition between a spin-nematic phase and a dimerized valence bond solid phase in the quasi-1D limit was conjectured based on Quantum Monte Carlo simulations. We establish the quasi-1D phase diagram using a large-N Schwinger boson approach and show that the phase transition is largely conventional except possibly at two particular points. We further discuss how to realize and to detect such phases in an optical lattice.

This thesis considers various strongly correlated quantum phases in solid state and cold atom spin systems. In the first part we focus on phases emerging in multi-orbital materials. We study even-parity spin-triplet superconductivity originating from Hund's coupling between t2g orbitals and investigate the effect of spin-orbit interaction on spin-triplet and spin-singlet pairing. Various aspects of the pairing state are discussed against the backdrop of the spin-triplet superconductor Sr2RuO4. Motivated by the remarkable phenomena observed in the bilayer compound Sr3Ru2O7, which point to the formation of an electronic nematic phase in the presence of critical fluctuations, we investigate how such a broken symmetry state emerges from electronic interactions. Since the broken x-y symmetry is revealed experimentally by applying a small in-plane magnetic field component, we examine nematic phases in a bilayer system and the role of the in-plane magnetic field using a phenomenological approach. In addition, we propose a microscopic mechanism for nematic phase formation specific to Sr3Ru2O7. The model is based on a realistic multi-orbital band structure and local and nearest neighbour interactions. Considering all t2g-orbital derived bands on an equal footing, we find a nematic quantum critical point and a nearby meta-nematic transition in the phase diagram. This finding harbours important implications for the phenomena observed in Sr3Ru2O7. The second part is devoted to the study of the anisotropic bilinear biquadratic spin-1 Heisenberg model, where the existence of an unusual direct phase transition between a spin-nematic phase and a dimerized valence bond solid phase in the quasi-1D limit was conjectured based on Quantum Monte Carlo simulations. We establish the quasi-1D phase diagram using a large-N Schwinger boson approach and show that the phase transition is largely conventional except possibly at two particular points. We further discuss how to realize and to detect such phases in an optical lattice.