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Visar resultat 1 - 5 av 15 avhandlingar som matchar ovanstående sökkriterier.
1. On the defective origin of conductive and structural properties of oxides: insights from first principles
Sammanfattning : Oxides are versatile materials with applications in many different research fields; especially those related to clean energy technologies, such as fuel cells, batteries and solar panels. Many functional properties of these materials derive from lattice imperfections, or defects, and a lot of effort has been put into fine tuning these materials by modifying their structure on the atomic scale. LÄS MER
2. Triptych of quantum matter in one dimension : Playful constructions in theoretical and computational physics
Sammanfattning : In this compilation thesis, three different quantum mechanical systems are presented. All three have in common that they are one-dimensional quantum systems which, each in their own way, can be seen as analogous to other quantum systems. LÄS MER
3. Theoretical studies of lattice- and spin-polarons
Sammanfattning : Theoretical studies of lattice- and spin-polarons are presented in this thesis, where the primary tool is ab-initio electronic structure calculations. The studies are performed with employment of a variety of analytical and computational methods. LÄS MER
4. Image dipoles and polarons in organic semiconductors
Sammanfattning : The rapid development of organic electronics depends on the synthesis of new π-conjugated molecules/polymers and the exploration of fundamental physics. However, most of the efforts have been concentrated on the former, leading to a lack of thorough understanding of many important concepts, which will become the ultimate limiting factor for overall performance and applications. LÄS MER
5. Vibrational and Structural Characterisation in Two Perovskite Challenges: A Density Functional Theory Study
Sammanfattning : The modelling of perovskites using density functional theory (DFT) can sometimes be a challenge with many different states very close in energy. In particular, the tilting of the inscribed octahedron, as well as the formation of electron polarons, leads to states with energy differences in the meV range. LÄS MER