In this study the effect of hydrogenation on the optical properties in the wavelength range 400-1023 nm of an ultrathin iron-vanadium superlattice is investigated. Specifically, mea- surements of transmission are performed under different states of hydrogenation, along with measurements of absolute hydrogen concentration and hydrogen site occupancy. The trans- mission measurements are used to construct pressure-concentration isotherms. Isotherms and transmission data are in turn correlated to concentration and hydrogen occupancy.  The results show a wavelength dependent decrease in transmission with hydrogenation. The decrease is greatest around 550 nm, and the wavelength of maximum decrease shifts to higher wavelengths with increasing hydrogen pressure. The non-uniform decrease will make the use of transmission as a measurement of hydrogen concentration dependent on the wavelength of the probing light.  15N resonant NRA is used to perform direct, real-space measurement of absolute hydro- gen concentration. The achieved concentrations are 0.092, 0.38 0.40 H/V. Comparing the concentrations and corresponding transmissions to the location of the plateau region in the transmission based isotherms, it appears that the system is in a single phase at 0.38 and 0.40 H/V, and in a mixed phase at 0.092 H/V. Using a combination of resonant NRA and RBS, while exploiting crystal lattice ion channeling, indirect measurements of hydrogen site occupancy are performed. At all investigated concentrations the system does not display tetrahedral site occupancy, but it remains uncertain whether the occupancy is octahedral or some dislocated octahedral-tetrahedral intermediate.  The relation of hydrogen concentration and optical transmission is investigated via a linear regression analysis. The data points generally deviate by more than one standard deviation from the fitted lines, and lie outside of the error estimation. These deviations might indicate that a linear model is inappropriate, where one possible explanation could be that the mapping from transmission to concentration is dependent on the phase of the system. / Den här studien undersöker upptag av väte i en supertunn kristallstruktur bestående av omväxlande lager av vanadin och järn, samt vätets inverkan på de optiska egenskaperna i våglängdsområdet 400-1023 nm. Specifikt genomförs mätningar av genomsläpp av ljus, under olika nivåer av väteupptag. I samband med dessa mätningar genomförs också mätningar av absolut vätekoncentration och av väteatomernas position i kristallstrukturen. Mätningarna av ljusgenomsläpp används för att skapa isotermkuror över tryck och koncentration. Isotermkurvorna och genomsläppligheten av ljus korreleras till vätekoncentration och väteatomernas position i kristallstrukturen.  Resultaten visar en våglängdsberoende minskning av ljusgenomsläppligheten med en ökande mängd väte i kristallstrukturen. Minskningen är som störst omkring 550 nm, samtidigt som våglängden för störst minskning flyttas mot högre våglängder med högre koncentration av väte. Att minskningen i genomsläpplighet är beroende av våglängd innebär att ljusgenomsläpp som metod för att mäta vätekoncentration är beroende av den ljusvåglängd som används. Metoden 15N resonant NRA används för att genomföra direkta mätningar av absolut vätekoncentration. De uppmätta koncentrationerna är 0.092, 0.38 och 0.40 H/V. När dessa koncentrationsmätningar jämförs med genomsläpplighet och tillhörande isotermkurvor, så verkar det som att systemet befinner sig i en enskild fas vid koncentrationerna 0.38 och 0.40 H/V, och i en blandad fas vid koncentrationen 0.092 H/V. Indirekta mätningar av vätets position i kristallstrukturen genomförs baserat på en kombination av resonant 15N NRA och RBS, där det utnyttjas att projektiljonerna under vissa förutsättningar kan komma att styras in i kristallstrukturen (på engelska crystal lattice ion channeling). Vid de tre uppmätta koncentrationerna så visar systemet inga tecken på att väteatomerna finns på tetrahedrala positioner. Det är inte helt uppenbart om väteatomerna istället finns på oktahedrala positioner, eller om det handlar om förskjutna positioner som är mellanliggande till oktahedrala och tetrahedrala. Relationen mellan vätekoncentration och optisk genomsläpplighet analyseras med linjär regression. Datapunkterna avviker generellt med mer än en standardavvikelse från de anpassade linjerna, och ligger utanför feluppskattningen. De här avvikelserna kan indikera att en linjär modell inte är lämplig, och en möjlig förklaring kan vara att ljusgenomsläppligheten beror av den fas i vilken systemet befinner sig.

Understanding the low-temperature properties of strongly correlated materials requires accurate measurement of the physical properties of these systems. Specific heat and nuclear spin-lattice relaxation are two such properties that allow the investigation of the electronic behavior of the system.  In this thesis, nanocalorimetry is used to measure specific heat, but also as basis for new experimental approach, developed to disentangle the different contributions to specific heat at low temperatures. The technique, that we call Thermal Impedance Spectroscopy (TISP) allows independent measurement of the electronic and nuclear specific heat at low temperatures based on the frequency response of the calorimeter-sample assembly. The method also enables simultaneous measurements of the nuclear spin-lattice relaxation time (T1). The nuclear spin lattice relaxation, as 1/T1T, and electronic specific heat, as C/T, provide information about the same quantity, electronic density of states, in the system. By comparing these properties in strongly correlated systems, we can obtain insights of electronic interactions.  Metallic indium is studied using thermal impedance spectroscopy from 0.3 K to 7 K at 35 T. The magnetic field dependence of nuclear spin-lattice relaxation rate is measured. Indium is a simple metallic system and the expected behavior of the nuclear spin-lattice relaxation is similar to that of the electronic specific heat. The results of the measurement are matched with the expectation from a simple metallic system and Nuclear Magnetic Resonance (NMR) measurements. This demonstrates the effectiveness of the new technique.  The heavy-fermion superconductor CeCoIn5 is studied using thermal impedance spectroscopy and ac-calorimetry. This material is located near a quantum critical point (QCP) bordering antiferromagnetism, as evidenced by doping studies. The nature of its quantum criticality and unconventional superconductivity is still elusive. Contrasting specific heat and nuclear spin-lattice relaxation in this correlated system helps to reveal the character of its quantum criticality.  The quantum criticality in CeCoIn5 is also studied using X-ray Absorption Spectroscopy (XAS) across the superconducting transition and X-ray Magnetic Circular Dichroism (XMCD) at 0.1 K and 6 T. The element-specific probe zooming in on cerium in this material indicates two things, a mixed valence of Ce in the superconducting state and a very small magnetic moment, that implies resonance-bond like antiferromagnetic local ordering in the system.

The work in this thesis is basically divided into two related but separate investigations. The first part treats simple chemical reactions of adsorbate molecules on metallic surfaces, induced by means of a scanning tunneling probe (STM). The investigation serves as a parameter free extension to existing theories. The theoretical framework is based on a combination of density functional theory (DFT) and non-equilibrium Green's functions (NEGF). Tunneling electrons that pass the adsorbate molecule are assumed to heat up the molecule, and excite vibrations that directly correspond to the reaction coordinate. The theory is demonstrated for an OD molecule adsorbed on a bridge site on a Cu(110) surface, and critically compared to the corresponding experimental results. Both reaction rates and pathways are deduced, opening up the understanding of energy transfer between different configurational geometries, and suggests a deeper insight, and ultimately a higher control of the behaviour of adsorbate molecules on surfaces. The second part describes a method to calculate STM images in the low bias regime in order to overcome the limitations of localized orbital DFT in the weak coupling limit, i.e., for large vacuum gaps between a tip and the adsorbate molecule. The theory is based on Bardeen's approach to tunneling, where the orbitals computed by DFT are used together with the single-particle Green's function formalism, to accurately describe the orbitals far away from the surface/tip. In particular, the theory successfully reproduces the experimentally well-observed characteristic dip in the tunneling current for a carbon monoxide (CO) molecule adsorbed on a Cu(111) surface. Constant height/current STM images provide direct comparisons to experiments, and from the developed method further insights into elastic tunneling are gained.

In this master thesis, a 2D device simulator run on a hybrid classical-quantum computer was developed. The simulator was developed to treat statistical quantum effects such as quantum tunneling and quantum confinement in nanoscale transistors. The simulation scheme is based on a self-consistent solution of the coupled non-linear 2D SchrödingerPoisson equations. The Open Boundary Condition (OBC) of the Schrödinger equation, which allows for electrons to pass through the device between the leads (source and drain), are modeled with the QuantumTransmitting Boundary Method (QTBM). The differential equations are discretized with the finite-element method, using rectangular mesh elements. The self-consistent loop is a very time-consuming process, mainly due to the solution of the discretized OBC Schrödinger equation. To accelerate the solution time of the Schrödinger equation, a quantum assisted domain decomposition method is implemented. The domain decomposition method of choice is the Block Cyclic Reduction (BCR) method. The BCR method is at least 15 times faster (CPU time) than solving the whole linear system of equations with the Python solver numpy.linalg.solve, based on the LAPACK routine _gesv. In the project, we also propose an alternative approach of the BCR method called the "extra layer BCR" that shows an improved accuracy for certain types of solutions. In a quantum assisted version, the matrix inverse solver as a step in the BCR method was computed on the D-Wave quantum annealer chip ADVANTAGE_SYSTEM4.1 [4]. Two alternative methods to solve the matrix inverses on a quantum annealer were compared. One is called the "unit vector" approach, based on work by Rogers and Singleton [5], and the other is called the "whole matrix" approach which was developed in the thesis. Because of the limited amount of qubits available on the quantum annealer, the "unit vector" approach was more suitable for adaption in the BCR method. Comparing the quantum annealer to the Python inverse solver numpy.linalg.inv, also based on LAPACK, it was found that an accurate solution can be achieved, but the simulation time (CPU time) is at best 500 times slower than numpy.linalg.inv.

In today's data-driven society, data holds immense value and is sought after across various domains, including the realm of science. Materials science, in particular, relies heavily on data acquisition and analysis to further advancements in the field. In this study, data for an alloy database is generated through high-throughput calculations, serving as a valuable resource for investigating the effects of vacancy concentration on the structural and mechanical properties of (TM)0.5Al0.5N1-x random alloys. The alloys, comprised of Ta or Nb (TM), exhibit promising potential for diverse applications such as cutting tool, electrical and optical devices, etc. To accurately represent the average behavior of real random alloys, special quasirandom structures (SQS) are utilized, and the short-range order (SRO) parameters are analyzed using the ATAT code. A two-level computational approach with different convergence criteria is used to investigate the influence of vacancy concentration on alloys. This approach utilizes the high throughput toolkit (httk) software package in conjunction with VASP calculations. The calculations are performed on supercomputer resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS). The elastic constants of the alloys are calculated using the httk software, providing insights into their mechanical properties. The findings highlight the substantial influence of vacancy concentration on the structural and mechanical behavior of (TM)0.5Al0.5N1-x random alloys.

Nanophotonic and plasmonic research have seen many breakthroughs lately which has created a demand for automated design algorithms to optimize optical elements at the nanometer scale. This work focuses on plasmonic nanostructures that are small metal particles interacting with electromagnetic radiation on length scales typically less than the wavelength. Plasmonic effects from nanostructures are used for enhancing and manipulating electromagnetic fields at the nanometer scale which have seen many applications in sensing requiring an ultra-high sensitivity and a small resolution. This work is about how deep learning methods can be used for designing plasmonic gold nanostructures. In particular, we investigate how convolutional neural networks can be used to predict the optical properties of nanostructures and how conditional generative adversarial networks (cGAN) can be used for designing structures with desired optical properties. The data in this work consist of images with differently shaped nanostructures and the corresponding spectral data for the scattering cross section, the absorption cross section, the polarization rotation and the polarization ellipticity. Utilizing the convolutional EfficientNet architectures, we train a forward model to predict the spectral data of anisotropically shaped nanostructures with images of the structure shape as input. We achieve a mean squared error of 2.5 × 10−4, 2.5 ×10−4, 6.0 ×10−4, and 4.9 ×10−4 respectively for each variable which agrees with the literature for similar problems. For the inverse design models, we show that label projection can be used to improve the results of two common GAN architectures in combination with a novel label embedding network. We use the Wasserstein GAN method with gradient penalty for training the models to generate images of nanostructure shapes conditioned on spectral data. The best model achieves a pixelwise mean absolute error of 4.9×10−3 and an estimated spectral mean absolute error of 8.4×10−3 between original and generated images when trained on a dataset containing cylindrical dimer structures. Furthermore, we have shown that the pixelwise mean absolute error is reduced when more conditional input variables are added to the model and that the model can learn different nanostructure shapes when trained on a large dataset containing different anisotropic gold nanostructure shapes. The best pixelwise mean absolute error found is 1.1×10−2 and the estimated spectral mean absolute error is 1.7 × 10−2 on the full dataset using all available input data.

The spin dynamics within a chiral and achiral molecule was investigated. It was investigated through a diminishing periodic potential, depicting the molecules being dropped onto a substrate. Born-Oppenheimers approximation and a tight-binding model was used to describe the molecules. Moreover, Schrödingers equation was defined for the problem and an iterative approach was used to solve it. The results indicated an induced spin selectivity for the chiral molecule, which varied over time. In contrast, the achiral molecule exhibited weaker spin selectivity. This difference might lie in how the spin couples to the linear momentum in the different structures.

<p>The fractional quantum Hall effect (FQHE), discovered in 1982 in a two-dimensional electron system, has generated a wealth of successful theory and new concepts in condensed matter physics, but is still not fully understood. The possibility of having nonabelian quasiparticle statistics has recently attracted attention on purely theoretical grounds but also because of its potential applications in topologically protected quantum computing.</p><p>This thesis focuses on the quasiparticles using three different approaches. The first is an effective Chern-Simons theory description, where the noncommutativity imposed on the classical space variables captures the incompressibility. We propose a construction of the quasielectron and illustrate how many-body quantum effects are emulated by a classical noncommutative theory.</p><p>The second approach involves a study of quantum Hall states on a torus where one of the periods is taken to be almost zero. Characteristic quantum Hall properties survive in this limit in which they become very simple to understand. We illustrate this by giving a simple counting argument for degeneracy 2<i>n</i>^-1, pertinent to nonabelian statistics, in the presence of 2<i>n</i> quasiholes in the Moore-Read state and generalise this result to 2<i>n</i>-<i>k</i> quasiholes and <i>k </i>quasielectrons.</p><p>In the third approach, we study the topological nature of the degeneracy 2<i>n</i>^-1 by using a recently proposed analogy between the Moore-Read state and the two-dimensional spin-polarized p-wave BCS state. We study a version of this problem where one can use techniques developed in the context of high-<i>T</i>c superconductors to turn the vortex background into an effective gauge field in a Dirac equation. Topological arguments in the form of index theory gives the degeneracy 2<i>n</i>^-1 for 2<i>n</i> vortices.</p>

Materials at extreme conditions exhibit properties that differ substantially from ambient conditions. High pressure and high temperature expose anharmonic, non-linear behavior, and can provoke phase transitions among other effects. Experimental setups to study that sort of effects are typically costly and experiments themselves are laborious. It is common to apply theoretical techniques in order to provide a road-map for experimental research. In this thesis I cover computational algorithms based on first-principles calculations for high-temperature and high-pressure conditions. The two thoroughly described algorithms are: 1) the free energy studies using temperature-dependent effective potential method (TDEP), and 2) a higher-order elastic constants calculation procedure. The algorithms are described in an easy to follow manner with motivation for every step covered. The Free energy calculation algorithm is demonstrated with applications to hexagonal close-packed Iron at the conditions close to the inner Earth Core’s. The algorithm of elastic constants calculation is demonstrated with application to Molybdenum, Tantalum, and Niobium. Other projects included in the thesis are the study of effects of van der Waals corrections on the graphite and diamond equations of state. / Material vid extrema förhållanden uppvisar egenskaper som skiljer sig avsevärt från omgivningsförhållanden. Högt tryck och hög temperatur exponera anharmonicity, icke-linjärt beteende, och kan framkalla fasövergångar bland andra effekter. Experimentella uppställningar för att studera denna typ av effekter är vanligtvis dyra och experiment själva är mödosam. Det är vanligt att tillämpa teoretiska metoder för att ge en färdplan för experimentell forskning. I denna avhandling täcker jag beräkningsalgoritmer baserat på första principer beräkningar för hög temperatur och högt tryck. De två grundligt beskrivna algoritmer är: 1) den fria energin studier med temperaturberoende effektiv potentiell metod (TDEP), och 2) en högre ordning elastiska konstantberäkningsproceduren. Algoritmerna beskrivs i en lätt att följa sätt med motivation för varje steg som omfattas. Den fria energiberäkningsalgoritm visas med program till hexagonal tätpackad järn på villkoren nära jordens inre kärna. Algoritmen av elastiska konstanter beräkning demonstreras med tillämpning till molybden, tantal, och niob. Andra projekt som ingår i avhandlingen är effekterna av van der Waals-korrigeringar på tillståndsekvation och elastiska konstanter i grafit och diamant.

Salt is a common substance of which the structure has been investigated in this study. Molecular dynamics simulations has been performed of a solution of Caesium Chloride in water for four different concentrations. Radial distribution functions show a change in the structure of oxygen-oxygen with increasing concentration, especially for the second solvent shell. Contributions of the ions increases the separation between the water molecules and a long range peak of approximately 0.9 nm appears for higher concentrations. The results can be compared with experimental results performed at Swedish University of Agricultural Sciences. These distances are much longer (around 3.4 Å) and shows signs of cluster formation.