The vacuum of quantum field theory is not empty space but filled with quantum vacuum fluctuations, which give rise to many intriguing effects. The first part of this Thesis addresses cosmic inflation, where the quantum fluctuations of the inflaton field freeze and get amplified in the expanding universe. Afterwards, we turn our attention towards Bose-Einstein condensates, a laboratory system. Since most of our calculations are performed using a mean-field expansion, we will study the accuracy of a finite-range interaction potential onto such an expansion. Exploiting the universality of quantum fluctuations, several aspects of cosmic inflation will be identified in ballistically expanding Bose-Einstein condensates. The effective action technique for calculating the quantum backreaction will be scrutinized. Finally, we consider dynamic quantum phase transitions in the last part of this Thesis. To this end two specific scenarios will be investigated: firstly, the structure formation during the superfluid to Mott-insulator transition in the Bose-Hubbard model; and secondly, the formation of spin domains as a two-dimensional spin-one Bose gas is quenched from the (polar) paramagnetic to the (planar) ferromagnetic phase. During this quench, the symmetry of the ground state is spontaneously broken and vortices (topological defects) form.

Materials based on fullerenes and carbon nanotubes are very much different from most “traditional” materials, primarily because they are built from nanosized molecules with highly symmetry-dependent properties. Being the subject of a very active research field over the last twenty years, carbon nanostructures proved to be indeed extraordinary. Their splendid mechanical properties attract a great interest among material scientists. Their wide range of electrical properties, from ballistic conductors to insulators, makes them ideal candidates for future, better electronics. The possibilities seem to be nearly unlimited, with proposed applications ranging from quantum computing to medicine. However, in order to make it all happen one day, we first need to explore and understand the physics and chemistry of carbon nanomaterials. This work focuses on production and characterization of materials and structures in which fullerenes and/or carbon nanotubes are the main ingredients, and which can be produced or modified under high-pressure – high-temperature (hp-hT) conditions. Raman and photoluminescence spectroscopy, X-ray diffraction and scanning probe microscopy were employed for characterization of the samples. The research presented in this thesis is spread over a rather wide range of carbon nanomaterials. To highlight some of the main results – the first hp-hT polymerization of C60 nanorods and the C60-cubane compound is reported. The polymerization mechanism in the latter case was identified to be radically different from that in pure C60. The pressure-temperature diagram of C60-cubane is presented. A comparative study of C60 and C70 peapods under extreme p-T conditions reveals how the confinement affects the fullerenes’ ability for polymerization. Finally, in situ resistance measurements on Rb4C60 under high pressure show that the semiconducting character of this material persists at least up to 2 GPa, contradicting earlier reports on the existence of an insulator-to-metal transition and providing an insight into conduction mechanisms in this anomalous intercalated compound.

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No description available.

Vad karaktäriserar en kristall? Svaret på denna till synes enkla fråga blir kanske att det är en anordning av atomer uppradade i periodiska mönster. Så ordnade strukturer kan studeras genom att det uppträder så kallade Braggtoppar i röntgendiffraktionsmönstret. Om frågan gäller elektrontäthetsfördelningen, kanske svaret blir att denna är periodisk och grundar sig på elektronvågor som genomtränger hela kristallen. I och med att nya typer av ordnade system, så kallade kvasikristaller, upptäcks och framställs på artificiell väg blir svaren på dessa frågor mer intrikata. En kristall behöver inte bestå av enheter upprepade periodiskt i rummet, och den klassiska metoden att karaktärisera strukturer via röntgendiffraktionsmönstret kanske inte alls är den allena saliggörande. I denna avhandling visas att ett ordnat gitter vars röntgendiffraktionsmönster saknar inre struktur, dvs är av samma diffusa typ som vad ett oordnat material uppvisar, fortfarande kan ha elektronerna utsträckta över hela strukturen. Detta implicerar att det inte finns något enkelt samband mellan diffraktionsmönstret från gittret och dess fysikaliska egenskaper såsom t ex lokalisering av vågfunktionerna. Man talar om lokalisering när en vågfunktion är begränsad inom en del av materialet och inte utsträckt över hela dess längd, vilket är av betydelse när man vill avgöra huruvida ett material är en isolator, halvledare eller ledare. Det vittnar samtidigt om behovet av att söka efter andra karakteristika när man försöker beskriva skillnaden mellan ett ordnat och ett oordnat material, där den senare kategorin kan uppvisa lokalisering. Resultaten utgör en klassificering av det svåröverskådliga området aperiodiska gitter i en dimension. Det leder till hypotesen att ideala kvasikristaller, genererade med bestämda regler, har kontinuerligt energispektrum av fraktal natur. I reella material spelar korrelation en viktig roll. Vid icke-linjär återkoppling till gittret kan man erhålla intrinsiskt lokaliserade vågor, som i många avseenden beter sig som partiklar, solitoner, vilka har visat sig ha viktiga tillämpningar inom bl a optisk telekommunikation. Sådana vågors roll for lagring och transport av energi har undersökts i teoretiska modeller for optiska vågledare och kristaller där ljuset har en förmåga att manipulera sig självt. / Spectral and dynamical properties of electrons, phonons, electromagnetic waves, and nonlinear coherent excitations in one-dimensional modulated structures with long-range correlations are investigated from a theoretical point of view. First a proof of singular continuous electron spectrum for the tight-binding Schrödinger equation with an on-site potential, which, in analogy with a random potential, has an absolutely continuous correlation measure, is given. The critical behavior of such a localization phenomenon manifests in anomalous diffusion for the time-evolution of electronic wave packets. Spectral characterization of elastic vibrations in aperiodically ordered diatomic chains in the harmonic approximation is achieved through a dynamical system induced by the trace maps of renormalized transfer matrices. These results suggest that the zero Lebesgue measure Cantor-set spectrum (without eigenvalues) of the Fibonacci model for a quasicrystal is generic for deterministic aperiodic superlattices, for which the modulations take values via substitution rules on finite sets, independent of the correlation measure. Secondly, a method to synthesize and analyze discrete systems with prescribed long-range correlated disorder based on the conditional probability function of an additive Markov chain is effectively implemented. Complex gratings (artificial solids) that simultaneously display given characteristics of quasiperiodic crystals and amorphous solids on the Fraunhofer diffraction are designated. A mobility edge within second order perturbation theory of the tight-binding Schrödinger equation with a correlated disorder in the dichotomic potential realizes the success of the method in designing window filters with specific spectral components. The phenomenon of self-localization in lattice dynamical systems is a subject of interest in various physical disciplines. Lattice solitons are studied using the discrete nonlinear Schrödinger equation with on-site potential, modeling coherent structures in, for example, photonic crystals. The instability-induced dynamics of the localized gap soliton is found to thermalize according to the Gibbsian equilibrium distribution, while the spontaneous formation of persisting intrinsic localized modes from the extended out-gap soliton reveals a phase transition of the solution.

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This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. The first part focuses on the predictions of crystal structures and the determinations of electronic properties of Xe-H2, FeB4 and Co3O4. Pressurizing Xe-H2 compound yields the formation of H-rich Xe(H2)8, which can exhibit a metallic feature at comparatively lower pressure than pure hydrogen. Hard superconducting FeB4 gets transformed into a novel transparent phase under pressure owing to the enhanced overlap of atomic cores. Spinel Co3O4 undergoes the phase transition from a cubic to a monoclinic because of the charge transfer between cations via the increased 3d-3d interactions. The second part involves the study of structural and electronic properties of phase-change memory materials (PCMs), i. e., Ge2Sb2Te5 (GST) and Ga-doped In2O3. Van der Waals (vdW) interaction must be considered to obtain accurate crystal structure of layered GST. For Ga-doped In2O3 (GIO), the local structure of amorphous GIO is found to resemble that of amorphous In2O3, except the vicinity of doping atoms. The electronic property of a-GIO is metallic, which considerably differs from the semiconducting feature of the crystalline GIO. This emphasizes the contrast in the conductivity of the crystalline and amorphous upon phase switching of GIO. The third part associates with the search for clean-energy materials, viz., hydrogen production, hydrogen storage and green Mg-ion batteries. For hydrogen production, the role of intrinsic point defects to water adsorption on ZnO(10-10) surface is investigated. The findings show that the Zn and O defect-sites are energetically not favorable for the water adsorption and dissociation. For the purpose of storing hydrogen in a solid phase, silicene, doped by alkaline and alkaline earth metals, is investigated. We find that Li-doped and Na-doped silicene can attain the superior storage capacity. For cathode material of Mg-ion batteries, Mg2Mo6S8, the diffusivity of Mg ions occurs through an available channel in the bulk with the onset temperature of 200 K.

In this thesis the properties of proteins and membranes are studied by molecular dynamics simulations. The subject is decomposed into parts addressing free energy calculations in proteins, mechanical inclusion models for lipid bilayers, phase transitions and structural correlations in lipid bilayers and atomistic lipid bilayer models. The work is based on results from large scale computer simulations, quantum mechanical and continuum models. Efficient statistical sampling and the coarseness of the models needed to describe the ordered and disordered states are of central concern. Classical free energy calculations of zinc binding, in metalloproteins, require a quantum mechanical correction in order to obtain realistic binding energies. Classical electrostatic polarisation will influence the binding energy in a large region surrounding the ion and produce reasonable equilibrium structures in the bound state, when compared to experimental evidence. The free energy for inserting a protein into a membrane is calculated with continuum theory. The free energy is assumed quadratic in the mismatch and depend on two elastic constants of the membrane. Under these circumstances, the free energy can then be written as a line tension multiplied by the circumference of the membrane inclusion. The inclusion model and coarse grained particle simulations of the membranes show that the thickness profile around the protein will be an exponentially damped oscillation. Coarse-grained particle simulations of model membranes containing mixtures of phospholipid and cholesterol molecules at different conditions were performed. The gel-to-liquid crystalline phase transition is successively weakened with increasing amounts of cholesterol without disappearing even at a concentration of cholesterol as high as 60%. A united atom parameterization of diacyl lipids was constructed. The aim was to construct a new force field that retains and improves the good agreement for the fluid phase and at the same time produces a gel phase at low temperatures, with properties coherent with experimental findings. The global bilayer tilt obtains an azimuthal value of 31◦ and is aligned between lattice vectors in the bilayer plane. It is also shown that the model yield a correct heat of melting as well as heat capacities in the fluid and gel phase of DPPC. / <p>QC 20140919</p>

Over the last decades, several works have been devoted to the investigation of a new class of hybrid spin systems with nodal localized Ising spins and interstitial delocalized electrons. In a diamond-like geometry, this class of models depicts magnetization plateaus and an enhanced magnetocaloric effect. In square lattices geometry, the quantum correlations may lead to ferromagnetic or antiferromagnetic ordering depending on the filling fraction of the delocalized orbitals. In the present work, we study the magnetic and thermodynamic properties of a hybrid spin ladder consisting of Ising spins placed in distinct chains, interacting with each other through a ferromagnetic exchange coupling φ. The interaction between nearest neighbor’s localized spins on the same chain is mediated by a pair of interstitial electrons that may hop between chains with hopping amplitude t obeying Pauli’s Exclusion Principal. The exchange interaction between each localized spins and an interstitial electron is J. The interplay of hopping amplitude and exchange interaction may give rise to a rich phase diagram for the ground state of the system. Such a model may be exactly solvable by using decoration-iteration transformation, transfer matrix method and exact diagonalization. Our results show that quantum correlations betweeen delocalized spins induce an antiferromagnetic coupling between chains that competes with the ferromagnetic exchange coupling. A resulting kinecally-driven frustration is predominant in the regime of low temperatures and large hopping amplitudes. We provide the full ground-state phase diagram as well as the frustration diagram on distinct coupling regimes. The effect of an external magnetic field are also investigated. Further, we determine how the hopping amplitude and an external magnetic field affect different thermodynamics properties of the system, such as total magnetization, specific heat and magnetocaloric rate. / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Nas últimas décadas, vários trabalhos têm sido dedicados à investigação de uma nova classe de sistemas de spins híbridos, formados por spins de Ising nodais localizados e elétrons intersticiais delocalizados. Na geometria do tipo diamante, esta classe de modelos apresenta platô de magnetização e um efeito magnetocalórico pronunciado. Em uma geometria de rede quadrada, as correlações quânticas podem levar a um ordenamento ferromanético ou antiferremagnético dependendo da fração de preenchimento dos orbitais delocalizados. No presente trabalho, nós estudamos as propriedades magnéticas e termodinâmicas de escada de spins híbridos, consistindo em spins de Ising localizados em cadeias distintas, que interagem por meio de acoplamento ferromagnético de troca φ. A interação entre os primeiros vizinhos de spins localizados numa mesma cadeia é mediada por um par de elétrons intersticiais que podem saltar entre as cadeias com amplitude de hopping t, obedecendo ao Princípio de Exclusão de Pauli. A interação de troca entre os spins localizados e os spins intersticiais é J. A competição entre as interações de troca e a amplitude de hopping pode dar origem a um rico diagrama de fases para o estado fundamental do sistema. Este modelo pode ser exatamente solúvel usando a transformação de iteração-decoração, método da matriz de transferência e diagonalização exata. Nossos resultados mostram que as correlações quânticas entre os spins delocalizados induzem um acoplamento antiferromagnético entre as cadeias que compete com o acoplamento ferro-magnético de troca. Uma frustração induzida cineticamente é predominante no regime de baixas temperaturas e grandes amplitudes de hopping. Nós fornecemos um diagrama de fases completo para o estado fundamental do sistema, bem como o diagrama de frustração para diferentes regimes dos acoplamentos. Os efeitos de um campo magnético externo também são investigados. Além disso, nós determinamos como a amplitude de hopping e um campo magnético externo afetam diferentes propriedades termodinâmicas do sistema, tais como a magnetização total, o calor específico e a taxa magnetocalórica.

The study of optical, thermal and electronic properties of liquid-crystalline systems has attractedd an enormous interest of the scientific community, due to the potencial applicability of such systems in eletroc-optical devices. In this work, the effects of C60 fullerene addition on the physico-chemical properties of liquid crystals are investigated. By using different experimental techniques, it was possible do determine how the addition of a non-mesogenic and electron donor compound affects important physical parameters, such as the thermal diffusivity and the non-linear refractive index. From time-resolved Z-scan measurements, the thermo-opitical properties of the fullerene-doped and pure liquid crystal samples are investigated.Our results show that the insertion of fullerene reduces the nematics-smectic-A transition temperature, as well as affects the heat diffusion mechanisms in nematic and smectic phases. Concerning the non-linear optical properties, it is observed that the optical Freedericskz transition presents a continuous nature in the nematic phase, with the number of self-modulation rings increasing as the excitationa intensity is enhanced above the Freedericskz threshold. Further, it is observed that the addition of fullerene increases the non-linear optical reponse of the system. Using the two-beam coupling technique and photoconductivity measurements in the steady-state regime, the transport and photorefractive properties of doped sample are also analyzed. / Conselho Nacional de Desenvolvimento Científico e Tecnológico / O estudo de propriedades ópticas, térmicas e eletrônicas de sistemas líquido-cristalinos tem atraído enorme interesse da comunidade científica, por conta do grande potencial de aplicação destes sistemas em dispositivos eletro-ópticos. Neste trabalho, são investigados os efeitos da adição de fulereno C60 sobre as propriedades físico-químicas de cristais líquidos. Usando diferentes técnicas experimentais, foi possível determinar como a adição de um agente não-mesogênico e doador de elétrons afeta parâmetros físicos importantes, tais com a difusividade térmica e o índice de refração não-linerar. A partir de medidas de varredura Z resolvida no tempo, as propriedades termo-ópticas das amostras de cristal líquido puro e dopado com fulereno são investigadas. Nossos resultados mostram que a inserção de fulereno reduz a temperatura de transição nemática-esmética-A, bem como afeta os processos de difusão de calor nas fases nemática e esmética-A. No que diz respeito às propriedades ópticas não-lineares, é observado que a transição de Freedericskz óptica apresenta uma natureza contínua na fase nemática, com o número de anéis de auto-modulação de fase aumentado à medida que intensidade da excitação cresce acima do limiar de Freedericskz. Além disso, é observado que a adição de fulereno aumento significativamente a resposta óptica não-linear do sistema. Usando a técnica de acoplamento de dois feixe e medidas de fotocondutividade no regime estacionário, as propriedades de transporte das amostras dopadas também são analisadas.