Search for dissertations about: "first-principles"

Showing result 16 - 20 of 280 swedish dissertations containing the word first-principles.

  2. 16. First-principles investigations of planar defects

    Author : Song Lu; Levente Vitos; Graeme Ackland; KTH; []
    Keywords : ;

    Abstract : 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. READ MORE

  4. 17. Defect properties in dilute tungsten alloys from first-principles calculations

    Author : Leili Gharaee; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; irradiation; structural materials; first-principles calculations.; point defects; tungsten alloys;

    Abstract : .... READ MORE

  5. 18. Structure and spectroscopy of bio- and nano-materials from first-principles simulations

    Author : Weijie Hua; Yi LUO; Mauro Stener; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; soft x-ray spectroscopy; bio- and nano-materials; first-principles simulation; host-guest interaction; generalized energy-based fragmentation; Quantum chemistry; Kvantkemi; Spectroscopy; Spektroskopi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

    Abstract : 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. READ MORE

  6. 19. Magnetization dynamics on the nanoscale : From first principles to atomistic spin dynamics

    Author : Jonathan Philippe Chico Carpio; Anders Bergman; Samir Lounis; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : 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. READ MORE

  7. 20. Thermal properties of materials from first principles

    Author : Olle Hellman; Sergey Simak; Igor Abrikosov; Risto Nieminen; Linköpings universitet; []
    Keywords : ;

    Abstract : 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. READ MORE