No description available.

The field of them1oelectrics started in early 19th century. Since the discovery of the Seebeck effect and the Peltier effect, thermoelectric modules have found their way into, mostly, niche applications such as radioisotope thermoelectric generators on space missions. Thermoelectric modules can also be used for cooling, utilizing the Peltier effect. Thermoelectrics are promising materials due to the operation nature of the modules. That is, they have no moving parts, no exhaust, long lifetime without maintenance, features that make them attractive for many applications. Despite these promising properties, thermoelectric modules are mostly used in niche applications. The main reason for this is conventional modules with the highest efficiency are commonly made of expensive and/or rare elements which prevents mass production. To tackle this problem, new materials are investigated to find a module that can be made widely available. Oxides are one possibility, where an added benefit is that they are chemically stable even at elevated temperature. The perovskite CaMnO3 is one of the more promising oxides, with elements that are abundant on earth and cheap. The material does suffer from low electrical conductivity which results in a low electrical conductivity and efficiency. A substantial effort has been put in to increase the efficiency of CaMnO3, hut it still needs improvement. In my thesis, I have investigated the CaMnO3 system. CaMnO3 was synthesized using co-reactive RF-magnetron sputtering and post annealing. The synthesis method is already known hut has not been used for deposition of perovskites. I have also demonstrated that this synthesis method can be used to dope CaMnO3 with niobium at appropriate levels for enhancing the efficiency.

No description available.

This thesis is devoted to a theoretical study of local environment effects in alloys. A fundamental property of a disordered system is that all chemically equivalent atoms are different due to their different chemical environments, in contrast to an ideal periodic solid where all the atoms that occupy equivalent positions in the crystal have exactly the same physical properties. The local environment effects have been largely ignored in earlier theories of disordered systems, that is the system has been treated as a whole and average properties have been derived. Moreover, inhomogeneous systems, such as surfaces and interfaces, induce local environment effects that are not necessarily present in the bulk. The importance and presence of local environment effects are illustrated by calculating observable physical properties in various systems. In particular, by employing the complete screening picture the effects of local environments on the core-level binding energy shifts as well as Auger shifts in random alloys are in- vestigated. This so-called disorder broadening effect has recently been observed experimentally. It is shown that there are different contributions to the disorder broadening that vary with the local chemical environment. Furthermore, the influ- ence of inhomogeneous lattice distortions on the disorder broadening of the core- level photoemission spectra are considered for systems with large size-mismatch between the alloy components. The effects of local chemical environments on physical properties in magnetic systems are illuminated. A noticeable variation in the electronic structure, local magnetic moments and exchange parameters at different sites is obtained. This reflects the sensitivity to different chemical environments and it is shown to be of qualitative importance in the vicinity of magnetic instability. The local environment effects due to the presence of surfaces and interfaces are also considered. The effect is explicitly studied by considering the concentration profile of a thin Ag-Pd film deposited on a Ru substrate. Two computational approaches are utilized to calculate the relative composition in each layer of the thin film as a function of temperature in a theoretically consistent way. It is shown that, opposed to the situation in the bulk, where a complete solubility between Ag and Pd takes place, a non-uniform distribution of the alloy components across the film is observed. In another study it is investigated whether the presence of TiN interfaces changes the dynamical and thermodynamic stability of B1 SiN. Phonon calcula- tions show that TiN interfaces have a stabilization effect on the lattice dynamics. On the other hand, calculations of the Si vacancy formation energy show that the structures are unstable with respect to composition variations.

This thesis explores peculiar effects of mesoscopic structures revealed at low temperatures. Three particular systems are studied experimentally: Ferromagnetic thin films made of diluted Pt1-xNix alloy, hybrid nanoscale Nb-Pt1-xNix-Nb Josephson junctions, and planar niobium Josephson junction with barrier layer made of Cu or Cu0.47Ni0.53 alloy. A cost-effective way is applied to fabricate the sputtered NixPt1-x thin films with controllable Ni concentration. 3D Focused Ion Beam (FIB) sculpturing is used to fabricate Nb-Pt1-xNix-Nb Josephson junctions. The planar junctions are made by cutting Cu-Nb or CuNi-Nb double layer by FIB. Magnetic properties of PtNi thin films are studied via the Hall effect. It is found that films with sub-critical Ni concentration are superparamagnetic at low temperatures and exhibit perpendicular magnetic anisotropy. Films with over-critical Ni concentration are ferromagnetic with parallel anisotropy. At the critical concentration the films demonstrate canted magnetization with the easy axis rotating as a function of temperature. The magnetism appears via two consecutive crossovers, going from paramagnetic to superparamagnetic to ferromagnetic, and the extraordinary Hall effect changes sign at low temperatures. Detailed studies of superconductor-ferromagnet-superconductor Josephson junctions are carried out depending on the size of junction, thickness and composition of the ferromagnetic layer. The junction critical current density decreases non-monotonically with increasing Ni concentration. It has a minimum at ~ 40 at.% of Ni which indicates a switching into the π state. The fabricated junctions are used as phase sensitive detectors for analysis of vortex states in mesoscopic superconductors. It is found that the vortex induces different flux shifts, in the measured Fraunhofer modulation of the Josephson critical current, depending on the position of the vortex. When the vortex is close to the junction it induces a flux shift equal to Φ0/2 leading to switching of the junction into the 0-π state. By changing the bias current at constant magnetic field the vortices can be manipulated and the system can be switched between two consecutive vortex states. A mesoscopic superconductor can thus act as a memory cell in which the junction is used both for reading and writing information (vortex).

Silicon is an ubiquitous electronic material and the discovery of strong room temperature luminescence from porous Si in 1990 raised hopes it may find a new lease of life in the emerging field of optoelectronics. First, the luminescence was shown to be emitted from nanostructures remained in a porous Si network. Later the same emission was shown from Si nanocrystals and the concept of a Si quantum dot emerged. Yet a number of different models have been proposed for the origin of light emission. Some involved interface states between a Si nanocrystal and the surrounding shell, while others considered the effect of quantum confinement in an indirect bandgap semiconductor. In this work a single Si nanocrystal was addressed to shed light on the mechanism of luminescence. Nanocrystals were prepared using e-beam lithography with subsequent etching and oxidation of silicon nanopillars. In particular, the non-uniform oxidation in self-limiting regime was successfully used to form a single nanocrystal inside nanopillars. This preparation method allowed optical probing of a single nanocrystal with far-field optics. Results revealed sharp luminescence spectra at low temperatures with a linewidth less than the corresponding thermal broadening. This property is a signature of energy level discreetness, which is, in turn, a straightforward consequence of the quantum confinement model. Another effect observed was a random on-off blinking, which is also regarded as a hallmark of single fluorescent objects. This effect appeared to be dependent on the excitation power density suggesting the involvement of Auger-assisted ionization in the dynamics of nanocrystal luminescence. In addition, it was shown how a change in the optical mode density affects the main parameters of luminescence from Si nanocrystals, such as the radiative lifetime, the quantum efficiency and the total yield. Finally, in order to clarify the influence of morphological properties, such as size or shape, of a Si quantum dot on its luminescence, combined low-temperature photoluminescence and transmission electron microscopy investigations were initiated. A method was developed using focused ion beam preparation for such a joint characterization. To conclude, the work gives support to the quantum confinement effect in explaining the light emission mechanism from nano-sized Si, as well as highlights the importance of morphological structure in the luminescence process. / QC 20100922

No description available.

Barium Zirconate is a material valuable in many aspects. Among all the significant characteristics of (BZO), the possibility of hydrogen interstitials is of great importance. With the help of X-ray diffraction analysis, many kinds of structure-related information of a  crystal sample can be collected. In this thesis, the XRD pattern of hydrogen induced expansion and contraction of oxygen atoms in the BZO perovskite lattice is investigated both experimentally and theoretically.

No description available.

In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. It is found that the band structure ofmonolayer MoS2 is only properly described for the pseudopotentials includingspin-orbit coupling. In addition to this, a simple test was preformed to checkthe transferability of the pseudopotetnials by calculating the bulk modulus andlattice constants of molybdenum, tungsten and tellurium. The results obtainedwith the generated pseudopotentials were found to be in line with expectations.indicating that the pseudopotentials have a good transferability / I denna studie används täthetsfunktionalteori implementerad i Quantum Espressoför att beräkna elektronstrukturer för MoS2 och WTe2" i bulk och två dimensionellform.. Beräkningarna har utförts för fyra olika pseodopotentialer hämtadefrån PSlibrary. Det visar sig att bandstrukturen för två dimensionell MoS2enbart beskrivs korrekt för pseudopotentialer som inkluderar effekten av spinnbankoppling. Dessutom utfördes ett test av överförbarheten för pseudopotentialernagenom att beräkna trykmodul och gitterkonstanter för bulk molybden,bulk volfram och trigonal tellur. Framräknade värden för pseudopotentialernavar i enhelighet med experimentelavärden, vilket indikerar att pseudopotentialernahar en god överförbarhet.