Sökning: "First-principles"
Visar resultat 16 - 20 av 281 avhandlingar innehållade ordet First-principles.
16. First-principles investigations of planar defects
Sammanfattning : Two types of planar defects, phase interface and stacking fault, are addressed in thisthesis. The first-principles exact-muffin orbitals method in combination with thecoherent-potential approximation is the main density functional theory (DFT) toolfor our studies. LÄS MER
17. Defect properties in dilute tungsten alloys from first-principles calculations
Sammanfattning : .... LÄS MER
18. Structure and spectroscopy of bio- and nano-materials from first-principles simulations
Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER
19. Magnetization dynamics on the nanoscale : From first principles to atomistic spin dynamics
Sammanfattning : In this thesis first-principles methods, based on density functional theory, have been used to characterize a wide range of magnetic materials. Special emphasis has been put on pairwise magnetic interactions, such as Heisenberg exchange and Dzyaloshinskii-Moriya interactions, and also on in the Gilbert damping parameter. LÄS MER
20. Thermal properties of materials from first principles
Sammanfattning : In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. LÄS MER
