The amphiphilic property of phospholipids drives the spontaneous formation of various molecular aggregates in response to their surrounding environment. In this study the concentration of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipids in water was varied in order to investigate the naturally occurring arrangements over time, and specifically the propensity to form monolayers on the water-vacuum interface. Several forms of aggregates developed during the 1000 ns long simulations, including monolayers and spherical- as well as cylindrical micelles. In all simulations the majority of lipids remained in the bulk and with varying sized patches of monolayers on the 8×8 nm surfaces formed. During a large portion of time the micelles kept close to the surface without ever opening up. By constructing and simulating 245 new unique systems with one of the micelles placed close to the surface, it could be confirmed that the possibility of these lipids forming a monolayer become greatly enhanced when no other lipids are present on the surface. Once a micelle had started to open up, it never reversed back to its original form but transformed, or could be expected to transform, into monolayers in all cases. In the concentration simulations it was furthermore found that a single lipid could be attached to the surface monolayer as well as a micelle simultaneously for over 400 ns. Not a single instance could be found where a lipid with both its tails on the surface travelled back to the bulk, in any of the simulations performed.

The spin-lattice coupling is due to itinerant electrons interacting with both spins of ions and phonons, mediating a coupling between magnetic spin moments and lattice vibrations. In this project, the coupling is studied systematically for finite quantum spin chains of size 2 – 10. The coupling is included in a Hamiltonian model with the Heisenberg exchange interaction and an external magnetic field resulting in an eigenvalue problem which is solved numerically to find phase diagrams of the magnetic moment of the system depending on an external magneticfield and the lattice vibration parameter. The eigenvalue problem is also solved analytically for the 2-ion chain, dimer, and 3-ion chain, trimer, systems. Based on these phase diagrams two propositions are made: the effect of the coupling is larger than an external magnetic field and the behavior of the coupling converges to a common phase diagram for larger spin chains. / Kopplade spinn- och vibrationsfrihetersgrader beror på kringvandrande elektroner som växelverkar med både spin och fononer, vilket förmedlar en koppling mellan magnetiskt spinmoment och gittervibrationer. I detta projekt studeras denna koppling systematiskt för ändliga spin-kedjor av 2–10 joner. Systemet beskrivs av en Hamiltonian med Heisenberg modellen som beskriver spin-spin kopplingen samt ett externt magnetiskt fält. Detta egenvärdesproblem löses analytiskt för dimer- och trimersystem samt numeriskt för längre kedjor. Lösningarna används för att ta fram fasdiagram av de magnetiska momenten av kedjorna beroende på externt magnetfält och spin- och vibrationsfrihetsgradsparametern. Baserat på dessa fasdiagram, framförs två propositioner: kopplingens effekt är större än ett externt magnetfält och kopplingens beteende konvergerar till ett enhetligt fasdiagram för större spinnkedjor. / <p>Subject reader/ämnesgranskare: Anders Bergman</p>

Investigations have been done as of why dust particles appear in a circular pattern on the backside of solar cells produced in sputtering chambers at Midsummer AB. An experimental approach was conducted, where solar cells were produced at standard conditions and their backside studied by material analytical methods. The solar cells dust particles were analyzed by energy-dispersive x-ray spectroscopy and x-ray diffraction, deducing that they consisted of iron selenide (Fe0.89Se). Furthermore, the dust particles appear due to formation of a thin iron selenide film that cracks and delaminate upon cooling from process temperature to room temperature. Iron selenide film thickness was found by energy-dispersive x-ray spectroscopy to occur in a pattern with radial symmetry with respect to the cell center, correlating with the film delamination pattern. The reason to the film formation was due to selenium reacting with the substrate steel at high temperatures (&gt;400 ◦C) in deposition chambers having a selenium environment. The film delamination occurs at a critical film thickness at which stresses in the film is high enough for the film to yield and fracture. It was concluded that iron selenide film formation or delamination must be minimized in order to control dust particle formation. These two phenomena can be mitigated by protective substrate films, change of substrate material, selenium environment optimization or temperature profile optimization and should be researched further to find the most effective and viable solution.

In this thesis, the diffusion of lithium was studied on boron-doped diamond (BDD) as a potential anode material in lithium ion batteries (LIB). The initial interaction between deposited lithium and BDD thin films was studied using X-ray Photoelectron Spectroscopy (XPS). Diffusion is directly linked to reactions between lithium and carbon atoms in the BDD-lithium interface. By measuring binding energies of core-electrons of carbon and lithium before and after deposition, these reactions can be analyzed. Scanning Electron Microscopy (SEM) was used to study the BDD surface and the behaviour of deposited lithium. Experiments show that a chemical interaction occurs between lithium and carbon atoms in the surfacelayers of the BDD. The diffusion of lithium is discussed from spectroscopic data and suggests that surface diffusion is occurring and no proof of bulk diffusion was found. The results do not exclude bulk diffusion in later states but it was not found in the initial interaction at the interface after depositing lithium. SEM images show that lithium clusters in the nanometer range are formed on the BDD surface. The results of this study give insights in the initial diffusion behaviour of lithium at the BDD interface and possible following events are discussed.

Nanowires with Rashba spin-orbit coupling represent a promising platform for the realization of one-dimensional topological superconductivity and Majorana bound states. In this work we investigate Majorana bound states in hybrid normal-superconductor and short superconductor-normal-superconductor junctions based on nanowires with Rashba spin-orbit coupling. In particular, we explore consequences of the topological phase transition as well as the non-locality and self conjugation properties of the Majorana states on the low-energy spectrum and the Josephson effect in the case of superconductor-normal-superconductor junctions. Our work shows the great potential of hybrid junctions as a platform for the study of topological superconductivity and Majorana bound states.

No description available.

Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. The ILPs are different from the usual interatomic potentials which present interaction between atoms. We use the Chen-Möbius inversion method to extract the ILPs from ab initio total energy calculations. The so obtained ILPs can be employed to investigate several physical parameters connected with the particular set of atomic layers, e.g. surface energy, stacking fault energy, elastic parameters, etc. The interactions between the face centered cubic (fcc) (111) planes are described by two different ILPs. Using two close-packed model structures, namely the ABC stacking along the fcc ⟨111⟩ direction and AB stacking along the hcp ⟨0001⟩ direction, we demonstrate how these two ILPs are obtained via the Chen-Möbius method. Density function theory (DFT) is employed to generate the ILPs and also to compute the equilibrium structural properties of elemental metals Al, Ni, Cu, Ag, Au and Pd as well as of Pd-Ag random solid solutions. With the so established ILPs, we adopt the supercell method and the axial interaction model to calculate the stacking fault energy along the fcc ⟨111⟩ direction, including the intrinsic stacking fault energy, extrinsic stacking fault energy and twin stacking fault energy as well as the interactions between the intrinsic stacking faults. We find that the data derived from ILPs are consistent with those obtained in direct ab initio calculations. Along the fcc ⟨111⟩ direction, we study the surface energy and surface relaxation using the ILPs. The phonon dispersions are also described. We conclude that the interlayer potentials based on the Chen-M¨obius inversion technique may provide a new way to investigate the properties related to layers in layered materials. / <p>QC 20121101</p>

Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. Carbon dioxide and water adsorbates are modeled on top of the surface of a graphene sheet, which themselves lie on one of two types of silica substrates or sapphire substrate. We evaluate the changes in the electronic and structural properties of the graphene sheet in the presence of the described adsorbates as well as the accompanying substrate. We perform the study using ab-initio calculations based on density functional theory (DFT), that allows fast, accurate and efficient investigations. In particular, we focus our attention on investigating the effects of defects in the substrate and how it influences the properties of the graphene sheet. The defects of the substrate contribute with impurity bands leading to doping effects on the graphene sheet, which in turn together with the presence of the adsorbates result in changes of the electronic charge distribution in the system. We provide charge density difference plots to visualize these changes and also determine the relaxed minimum distances of the adsorbates from the graphene sheet together with the respective minimum energy configurations. We also include the density of states, Löwdin charges and work functions for further investigations. / Grafen har många intressanta fysikaliska egenskaper, vilket gör det användbart för många  tillämpningar. I detta arbete har vi teoretiskt undersökt möjligheten att använda grafen som gassensor för koldioxid och fukt. Adsorberade koldioxid- och vattenmolekyler modelleras ovanför ytan av ett lager grafen, som i sig ligger ovanpå en av två typer av kiseldioxidsubstrat eller ett aluminiumoxidsubstrat. Vi har utvärderat förändringar i de elektroniska och strukturella egenskaperna hos grafenlagret i närvaro av de beskrivna molekylerna samt åtföljande substrat. Vi utför studien med ab-initio beräkningar baserade på täthetsfunktionalteori (DFT), som möjliggör snabba, korrekta och effektiva elektronstruktursberäkningar. Framför allt fokuserar vi på effekten av defekter i underlaget, och hur dessa påverkar egenskaperna hos grafenlagret. Defekter i underlaget bidrar genom att införa elektroniska band som leder till dopningseffekter i grafenlagret, vilket i sin tur tillsammans med närvaron av adsorbatmolekylerna leder till förändringar av den elektroniska laddningsfördelningen i systemet. Vi tillhandahåller s.k. laddningsdensitet-skillnadsfigurer som visualiserar dessa förändringar. Vi har även beräknat jämviktsavståndet mellan adsorbatmolekylerna och grafenlagret  tillsammans med respektive minimienergikonfigurationer för molekylerna, Vi åksa tillhandahåller täthet av stater, Löwdin laddningar och arbetsfunktion för fortsatta undersökningar. / <p>QC 20160218</p>

Ab initio alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to determine the effect of long range order on the elastic properties. The lattice parameters and single-crystal elastic constants of Cu3Au are calculated for different partially ordered structures ranging from the fully ordered L12 to the random face centered cubic lattice. Special attention is put on the chemical and magnetic effects and on the interplay between these two degrees of freedom. For non-magnetic Cu3Au, it was found that the lattice parameters and single-crystal elastic constants follow a clear trend with the degree of chemical order: namely, C11 and C12 decrease slightly, whereas C44 remains nearly constant with increasing disorder. As none of the single-crystal elastic constants were modified significantly due to the long-range-order, the polycrystalline elastic moduli of Cu3Au also keep nearly constant upon ordering. The Debye temperature does not show a strong chemical order dependence either. Using the calculated Debye temperatures, we find that for the entropy change upon order-disorder transition varies between −0.018 kB and 0.022 kB, the upper value being surprisingly close to 0.023 kB observed in experiments. However, some of the elastic constants of ferromagnetic Ni3Fe, adopting the same crystal lattice as Cu3Au, were affected considerably. For the lattice parameter a, the main effect of magnetism is concentrated in the chemically dis-ordered region, with long-range order parameter S below ∼ 0.6 and the effect gradually disappears with increasing S. In the ferromagnetic state, the lattice parameter is almost constant as a function of the degree of order. Out of the three single-crystal elastic constants, only C11 and C12 are found to be affected by magnetism in the ordered state, however, their combined effect results in a nearly constant bulk modulus as a function of S. C44 changes slightly with S and magnetic state. The tetragonal shear elastic constant C´ , the Young’s modulus E and the shear modulus G increase significantly with the degree of order in the ferromagnetic state, but the effect becomes weak as the system approaches the random regime. Especially the C´ shear elastic constant depends strongly on the magnetic state and the degree of order. As a result, the Zener anisotropy ratio C44/C´ and the Possion’s ratio are strongly affected by the long-range order in the ferromagnetic state. Nevertheless, the actual values for the Pugh ratio and the Cauchy pressure remain far from their critical values, indicating that the ductility of Ni3Fe is not influenced by the chemical/magnetic ordering. Interestingly, the ferromagnetic L12 system possesses ∼5.4% larger elastic Debye temperature than the paramagnetic one, which in turn has similar ΘD as the chemically disordered face centered cubic phase being in either ferro-or paramagnetic state. The implications of the chemical/magnetic order on the mechanical properties and order-disorder transition is discussed. / <p>QC 20140929</p>

The dynamic process of how fast a spintronic device can be switched from one state to another is characterized by the Gilbert damping parameter. It has been found that the Gilbert damping along with other intrinsic properties in permalloy, can be tuned by different dopants and doping concentration. Therefore, a study of intrinsic magnetic properties with emphasis on the dependence of the Gilbert damping parameter from first principles calculations is investigated. It is aimed at to give an insight of the microscopic understanding originated from electronic structure and to provide a guideline in the practical spintronic design. The topic of the present thesis is to investigate, by means of first principle calculations, how the variation of the Gilbert damping parameter depends upon the electronic structure of pure and doped permalloy. We show that the Gilbert damping has a monotonic increase with the doping concentration due to an increasing amount of scattering processes. The dopants of the 5d transition metal give rise to a much larger impact than the 4d, as the spin orbit coupling effect is more pronounced in the heavy elements. Our results are in satistying agreement with experiment. / <p>QC 20150629</p>