Sökning: "first principles"
Visar resultat 11 - 15 av 880 avhandlingar innehållade orden first principles.
11. High Resolution Tip-Enhanced Raman Images of Single Molecules from First Principles Simulations
Sammanfattning : With the precise control of spatially confined plasmon (SCP), tip-enhanced Raman spectroscopy (TERS) has achieved sub-nanometer resolution, leading to the chemical and physical characterization of the single molecule by optical Raman images. In the high resolution TERS measurements, the SCP spatial distribution generates the position-dependent Raman images. LÄS MER
12. Proton conductivity of lanthanum and barium zirconate: Microscale aspects on first-principles basis
Sammanfattning : Fuel cells are devices which convert chemical energy into electrical energy cleanly and efficiently. Development of fuel cells compatible with hydrocarbon fuels would make more efficient use of present fossil and renewable fuels, and also enable progress towards a future hydrogen economy. LÄS MER
13. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER
14. First-principles calculations of polymer interactions
Sammanfattning : This thesis reports on studies of interactions in sparse matter by first-principles calculations, in particular polymeric systems. The focus is on the three unbranched simple polymers: polyethylene (PE), isotactic polypropylene (PP) and isotactic polyvinylchloride (PVC), which together represent an important class of materials that form complexes stabilized by weak but long-range dispersive interactions. LÄS MER
15. First-principles investigations of planar defects
Sammanfattning : Two types of planar defects, phase interface and stacking fault, are addressed in this thesis. The investigation is mainly carried out for stainless steels which are fundamental materials in modern society. For the phase interface, we investigate the metallic bcc/bcc and fcc/bcc phase interfaces. LÄS MER