Halide perovskite semiconductor nanocrystals have been studied a lot recently because they allow a precise control over the entire visible emission spectrum and as a result, the possibility of a variety of light-emitting applications. In this study, cesium lead bromide CsPbBr3 and cesium lead iodide CsPbI3 nanoplatelets of 3, 4 and 5 monolayers (ML) have been synthesized. The absorbance and emission of each solutions and monolayer are measured and analyzed in terms of the change in excitonic nature. The results show that the exciton peak decreases with the number of monolayers with a stronger excitonic behavior in the Bromide system in comparison to the Iodine perovskite with nearly no excitonic feature for the 5 ML system. An analysis of the apparent Stokes-shift show that it increases with the number of monolayer for CsPbBr3 in comparison with the Iodide system where it decreases. The vibrational properties were quantified with Raman spectroscopy and showed that a second signifying peak of the perovskite vibration change upon quantum confinement.

Magnetic materials have many applications in technology. The magnetic properties of materials are therefore important to catalogue for future use. In this project, the magnetic properties of thin films of permalloy are investigated. Specifically, the goal is to find the perpendicular magnetic anisotropy energy (PMAE) of thin film geometries of permalloy of varying film thickness. The PMAE is computed with powerful parallel computers using density functional theory (DFT) as implemented in the open-source DFT package OpenMX. The project consists of two parts: Computations on the bulk system and computations on six thin film systems of varying thickness. The thin films are periodic in the basal plane (the permalloy has a tetragonal crystal structure). The easy axis of magnetization was found to be along the c-axis of the tetragonal structure, both for bulk and thin film geometries. For the thin film geometries, this corresponds to an out-of-plane easy axis. The PMAE of the thinnest thin film geometries (4-5 atomic layers) were several times greater than that of the bulk system. Thin films with one more layer of Fe than Ni have especially great PMAE. When comparing the results to another study, the magnetocrystalline anisotropy as computed in this project turned out to be more than two orders of magnitude greater than in the previous study. It is hypothesised that this is because of the differing crystal structure of permalloy used in the study.

The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. First, we have investigated the electronic structure of the poly(3,4-ethylene-dioxythiophene) (PEDOT) and its derivatives - the best studied and successfully implemented by industry organic thermoelectric material. Its transparency, low toxicity and high stability in the oxidized state are combined withan ability to produce electrical current when applying a temperature gradient. This makes PEDOT a perfect “organic metal” and a first candidate for organic thermoelectrogenerators - devices that can produce “green energy” from a temperature difference. The average structures found in these quantum dynamical simulations agree well with earlier static electronic structure studies. The energy gap of two, four and six unit oligomers of PEDOT was calculated and was found to lie in the range of previous theoretical studies. We have also calculatedthe point-charge distributions along the polymer backbone in order to investigate the polaron formed by doping agents of PEDOT. Our analysis allowed us to predict possible localization of the charge in the center of the polymer chain. However, further calculations of the twelve unit PEDOT and its selenium and tellurium derivatives will provide more information. First-principles calculations for the tellurium derivative of PEDOT are here presented for the first time. The second part of our investigation concerns theoretical calculations of novel piperidine-containing acetylene glycols. These molecules were newly synthesized by our experimental collaborators and are expected to provideplant growth stimulation properties, the same as its diacetylene analogs. We performed quantum mechanical calculations of four compounds, presented ananalysis of the highest occupied and lowest unoccupied molecular orbitals and collected detailed information on point-charges for further parametrization of novel molecules for future computational studies. According to these results, the low production yield found in the experiments cannot be attributed to chemical instability in these novel compounds. / <p>QC 20150629</p> / ScalTEG SSF

The effects of strain on the magnetic phases in perovskites are of interest in the highly active research field of multiferroics. A Monte Carlo program is written to investigate the influence of strain on the low– temperature magnetic phase diagram of the manganese perovskites, RMnO3, where R is a cation in the lanthanide series. A Metropolis simulation scheme is implemented together with parallel tempering to perform computations in a two–dimensional geometry using a conventional nearest–neighbor and next–nearest–neighbor Heisenberg Hamiltonian, extended to include spin–lattice couplings and single–ion anisotropies. The latter two are important to account for structural distortions such as octahedral tilting and the Jahn–Teller effect. It is shown that even weak single–ion anisotropies render incommensurability in the otherwise structurally commensurate E–type ordering, and that the Dzyaloshinskii–Moriya interaction, in combination with single–ion anisotropies, is crucial for the stabilization of previously experimentally observed incommensurate spin spirals. Simulations performed to account for strain in the crystallographic ab–plane show that tensile strain may improve stability of E–type ordering for R elements with small atomic radii and that compressive strain drives the magnetic ordering toward the incommensurate spiral states. / Spänningsinverkan på de magnetiska faserna i perovskiter är av intresse inom den just nu högaktiva forskningen om multiferroiska material. Ett Monte Carlo-program har skrivits för att undersöka effekterna av spän- ning på de magnetiska lågtemperaturfaserna i multiferroiska manganitpe- rovskiter, RMnO3, där R är en katjon i lantanoidserien. En kombination av Metropolisalgoritmen och parallelltemperering har använts för att utföra beräkningar i tvådimensionell geometri med en konventionell Heisenberghamiltonian, utökad till att även inkludera spinn–gitterkopplingar och enkeljonsanisotropier. De senare har visats vara viktiga för att ta i beaktande den strukturella distortion i materialet som följer av t.ex. syreoktahederförskjutning och Jahn–Tellereffekten. Det visas att även svaga anisotropier orsakar inkommensurabilitet i den i övrigt kommensurabla E–typsfasen, och att Dzyaloshinskii-Moriyainteraktionen, i kombination med anisotropitermerna, är avgörande för att kunna stabilisera de sedan tidigare experimentellt bekräftade inkommensurabla spinnspiralsfaserna. Simuleringar som modellerar spänning i materialets kristallografiska ab–plan visar att dragspänning kan förbättra stabiliteten hos E–typsfasen för R–atomer med liten radie och att tryckspänning leder den magnetiska ordningen mot inkommensurabla spiraltillstånd.

The fabrication of zone plate lenses that are used for focusing X-rays relies on nanofabrication techniques such as e-beam lithography, reactive ion etching, and electroplating. The circular grating-like zone plate pattern can have a smallest half-period, a so-called zone width, of down to 20 nm while it also needs to have a height that is 5 to 10 times the zone width to have good diffraction efficiency. This high aspect ratio structuring is a very challenging field of nanofabrication. This diploma project has focused on improving the process step of fabricating the electroplating mold by cryo-cooling the polymer during the reactive ion etching with O2. The low temperature causes passivation of the sidewalls of the mold during etching which results in a more ideal rectangular profile of the high aspect ratio plating mold. By etching at -100 °C, structures with highly vertical sidewalls and no undercut were realized. The experiments showed that there is a tradeoff between the anisotropy of the zone profile and the formation rate of polymer residue, so-called RIE grass. Through a proper choice of process parameters the grass could be completely removed without introducing any undercut. / QC 20100414

Additive manufacturing (AM), also known as 3D-printing, has made it possible to produce components made of bulk metallic glass (BMG) which have remarkable properties compared to parts made of conventional alloys. A metallic glass is a metastable noncrystalline alloy that form if a melt is quenched with a sufficient cooling rate. Research on systems with low critical cooling rates have made the maximum dimensions of these alloys to grow to what is called BMG's. The high local cooling rate obtained during AM makes it in principle possible to bypass the dimension restrictions that otherwise have been present when creating these alloys but the procedure is complex. It is believed that oxygen impurities in the powder feedstock material used during AM of Zr-based alloys makes it favourable for nucleation of stable crystalline phases at lower activation energies which hinders fully glass features to develop. The purpose of this thesis is to investigate how the limiting solute concentration in the bulk of the AM produced alloy AMZ4 (Zr59.3Cu28.8Al10.4Nb1.5(at\%)) impact the nucleation. Using a numerical model based on classical nucleation theory (CNT) that couples the interfacial and long range fluxes makes it possible to study how impurities impact the nucleation event. However, missing oxygen dependent data makes this a study on how limiting solute impact the nucleation in AMZ4. The numerical model is validated against earlier work and the results obtained from the simulations on AMZ4 shows a strong connection between the nucleation event and the limiting solute concentration. Further investigations on phase separation energies and the production of concentration dependent time-temperature-transformation (TTT) diagrams are needed to fully describe the connection to oxygen concentration. Nevertheless, the implemented model captures important features that the classical model cannot describe which needs to be taken into account when describing the nucleation in AMZ4. / Friformsframställning (eng. additive manufacturing (AM)), också känt som 3D-printing, har gjort det möjligt att producera komponenter gjorda av bulkmetallglas (eng. bulk metallic glass (BMG)) vilka har anmärkningsvärda egenskaper jämfört med delar gjord av konventionella legeringar. Ett metalliskt glas är en metastabil icke kristallin legering som skapas om en smälta släcks med en tillräcklig kylhastighet. Forsking på system med låga kritiska kylhastigheter har gjort att de maximala dimensionerna av dessa legeringar har ökat till vad som kallas BMG's. Den höga lokala kylhastigheten som erhålls under AM gör att  dimensionsrestriktionerna principiellt kan kringgås vilka annars är närvarande vid skapandet dessa legeringar men proceduren är komplex. Det är trott att orenheter av syre i pulver-råvarumaterialet som används vid AM av Zr-baserade legeringar gör det fördelaktigt för kärnbildning av stabila kristallina faser vid lägre aktiveringsenergier vilket hindrar fulla glas egenskaper från att utvecklas. Syftet med denna uppsats är att undersöka hur den begränsande lösningen påverkar kärnbildningsförloppet i den AM producerade legeringen AMZ4 (Zr59.3Cu28.8Al10.4Nb1.5(at\%)). En numerisk modell baserad  på klassisk kärnbildningsteori (eng. classical nucleation theory (CNT)) som kopplar gränsskikt- och långdistans-flödet gör det möjligt att studera hur orenheter påverkar kärnbildningsförloppet. Syreberoende data gör dock detta till en studie om hur den begränsande lösningen påverkar kärnbildningen i AMZ4. Den numeriska modellen valideras mot tidigare arbeten och resultaten från simuleringarna av AMZ4 visar ett starkt samband mellan kärnbildningsförloppet och den begränsade lösningskoncentrationen. Vidare studier rörande fas-separeringsenergier och framställningen av koncentrationsberoende tid-temperature-transformation (eng. time-temperature-transformation (TTT)) diagram behövs för att till fullo beskriva kopplingen till syrekoncentrationen. Den implementerade modellen fångar dock viktiga egenskaper som den klassiska modellen inte kan beskriva vilka måste tas hänsyn till när kärnbildning i AMZ4 ska beskrivas.

Quantum computers can theoretically perform certain tasks which classical computers at realistic times could not. Operating a quantum computer requires precise control over the system, for instance achieved by adiabatic evolution, and isolation from the environment to retain coherence. This report combines these two, somewhat contradicting, error preventing techniques. To reduce the run-time a transitionless quantum driving algorithm, or, adiabatic shortcut, is employed. The notion of Noiseless Subsystems (NS), a generalization of decoherence free subspaces, are used for robustness against environmental decoupling, by creating logical qubits which act as a noiseless code. Furthermore, the adiabatic shortcut for the NS code is applied to a refocusing scheme (spin-echo) in order to remove the dynamical phase, sensitive to error propagation, so that only the Berry phase is effectively picked up. The corresponding Hamiltonian is explicitly derived for the only two cases of two-dimensional NS: N=3,4 qubits with total spin of j=1/2,0, respectively. This constitutes geometric quantum computation (GQC) enacting a universal single-qubit gate, which is also explicitly derived. / Kvantdatorer kan teoretiskt utföra vissa uppgifter som klassiska datorer vid realistiska tider inte kan. Att köra en kvantdator kräver exakt kontroll över systemet, till exempel genom adiabatisk utvecking, och isolering från omgiviningen för att behålla koherens. Denna rapport kombinerar dessa två, något motsägelsefulla, tekniker för felhantering. För att minska körtiden används en övergångsfri kvantkörningsalgoritm, också kallad adiabatisk genväg. Konceptet brusfria delsystem, en generalisering av dekoherensfria underrum, används för robusthet mot sammanflätning med omgivningen genom att skapa logiska kvantbitar som fungerar som en brusfri kod. Vidare tillämpas den adiabatiska genvägen för den brusfria koden på ett spinn-eko för att eliminera den dynamiska fasen, som är känslig för felpropagering, så att endast Berrys fas, som är okänslig för felpropagering, effektivt plockas upp. Motsvarande Hamiltonian härleds uttryckligen för de enda två fallen av tvådimensionella brusfria delsystem: 3 eller 4 kvantbitar med respektive totalspinn j = 1/2 och 0. Detta möjliggör beräkning med en geometrisk kvantdator baserad på en universell en-kvantbitsgrind, som också härleds explicit.

This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells. In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored.The comparative study of these different films allows us to provide recommendations regarding the choice of materials, in order to promote adatom charging. The modulation of the adatom charge, by changing the material of the film, also paves the way for the design of novel catalysts. Moreover, the detailed investigation of the Cu/NaF/Mo caseshows a correlation between the charge redistribution upon the adsorption and the anharmonicity of the accompanying distortion. Overall, the research commands a fresh view on the adatom charging mechanism. In the second part of the thesis the gadolinium doped ceria, used asoxide electrolyte in solid oxide fuel cells, is studied. The employment of the cluster expansion method together with the density functional theory calculations provides the description of the configurational energy spectrum of dopants and oxygen vacancies in terms of effective pair and three site interactions. The chosen method allows one to predict the energy of anarbitrary configuration. Moreover, the effect of volume change on the strength of interactions is investigated, which is relevant for the modelling ofoxide electrolytes at operating temperatures of solid oxide fuel cells,i.e. when volume expansion is notable. / <p>QC 20150521</p>

Theoretical aspects of multicomponent superconductivity and systemswith competing interactions are studied using Monte Carlo techniques.Motivated by recent experimental and theoretical results of complex struc-ture formation of vortices in multicomponent systems, possible vortex struc-ture formations due to vortex interactions that are not purely attractive orrepulsive are considered. Vortex structures such as clusters, superclusters,hierarchical structure formation, stripes, gossamer patters, glassy phases, aswell as checkerboard lattices and loops are demonstrated to be possible.The order of the superconducting phase transition is considered for multi-component lattice London superconductors. The phase transition is demon-strated to be either rst-order or continuous depending on the strength of asymmetry-breaking Josephson intercomponent interaction. It is argued thatthe rst-order phase transition is caused by a vortex phase separation due toa uctuation-induced attractive interaction between vortex lines. / <p>QC 20151117</p>

Addressing the urgent need for innovative energy solutions amidst increasing environmental concerns, the focus on photovoltaic solar cells is intensifying. Currently limited by the Shockley-Queisser limit, conventional silicon-based solar cells offer a maximum power conversion efficiency of 32%. This limitation has inspired exploration into alternative materials such as two-dimensional multi-junction heterogeneous structures, notably two-dimensional molybdenum disulfide (2D-MoS2). With a 1.86 eV bandgap and remarkable mechanical strength, 2D-MoS2 presents a potential for higher power conversion efficiency and flexibility, with an exceptional ability to accept doping atoms. This study uses the Vienna ab initio Simulation Package to predict the performance of alloyed 2D-MoS2. Transition metals are added into the structure, with specific pairs showing a promising ability to optimize the bandgap. Hybrid density functional theory methods are used to investigate the effects of alloying on the electronic structure and optical absorption. Niobium-technetium, zirconium-ruthenium, and yttrium-rhodium alloyed 2D-MoS2 show potential for greater light absorption under natural light. The bandgap is tunable between 0.51 eV and 2.13 eV through varying alloying elements and concentrations. All structures demonstrate satisfactory thermal stability. Consequently, this alloying strategy holds potential for next-generation solar cells, though experimental testing is needed. / Att adressera det brådskande behovet av innovativa energilösningar i ljuset av ökande miljöproblem, intensifieras fokus på fotovoltaiska solceller. För närvarande begränsade av Shockley-Queisser gränsen, erbjuder konventionella kiselbaserade solceller en maximal omvandlingseffektivitet på 32%. Denna begränsning har inspirerat till utforskning av alternativa material som tvådimensionella flerleds-heterogena strukturer, framför allt 2D-MoS2. Med ett bandgap på 1.86 eV och märkbar mekanisk styrka, presenterar 2D-MoS2 en potential för högre omvandlingseffektivitet och flexibilitet, med en exceptionell förmåga att acceptera dopningsatomer. Denna studie använder Vienna ab initio Simulation Package för att förutsäga prestanda hos legerad 2D-MoS2. Övergångsmetaller läggs till i strukturen, med specifika par som visar en lovande förmåga att optimera bandgapet. Hybrid densitetsfunktionell teori metoder används för att undersöka effekterna av legering på den elektroniska strukturen och optiska absorptionen. Niobium-teknecium, zirkonium-ruthenium och yttrium-rhodium legerade 2D-MoS2 visar potential för större ljusabsorption under naturligt ljus. Bandgapet kan justeras mellan 0.51 eV och 2.13 eV genom att variera legeringselement och koncentration. Alla strukturer demonstrerar tillfredsställande termisk stabilitet. Följaktligen håller denna legeringsstrategi potential för nästa generations solceller, även om experimentell testning behövs.