Search for dissertations about: "Thesis ab initio study electronic structure"

Showing result 1 - 5 of 57 swedish dissertations containing the words Thesis ab initio study electronic structure.

  2. 1. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations

    Author : Ramon Cardias Alves de Almeida; Olle Eriksson; Anders Bergman; Attila Szilva; R. B. Muniz; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; exchange interactions; non-collinear magnetism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. READ MORE

  4. 2. Structure of thin-film oxides: an ab initio study of TiC/Alumina

    Author : Jochen Rohrer; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Interface Atomic Structure; Growth; Alumina; Electronic Structure; DFT; Thin Film;

    Abstract : Oxides and oxide films play a major role in present-daytechnologies. Identification and analysis of their atomic andelectronic structure are important to develop new functionalmaterials. READ MORE

  5. 3. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers

    Author : Torbjörn Rander; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Matthias Neeb; Uppsala universitet; []
    Keywords : Atomic and molecular physics; Free clusters; Electron spectroscopy; Doped clusters; Laser excitation; Alkali metals; Electronic structure; Geometric structure; X-ray photoelectron spectroscopy XPS ; Resonant Auger spectroscopy RAS ; Near-threshold x-ray absorption fine structure NEXAFS ; Ultraviolet photoelectron spectroscopy UPS ; Detuning; Ultra-fast dissociation UFD ; Sodium; Potassium; Oxygen; Bromomethane; Argon; Xenon; Krypton; Molecular field splitting; Core hole lifetime; Core excitation; Atom- och molekylfysik;

    Abstract : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. READ MORE

  6. 4. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design

    Author : Rafael Barros Neves de Araújo; Rajeev Ahuja; Graeme Henkelman; Uppsala universitet; []
    Keywords : Density Functional Theory; Defects Diffusion; Thermodynamics and Batteries.;

    Abstract : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. READ MORE

  7. 5. Probing molecular adsorbates with core level spectroscopies : Electronic structure and bonding models

    Author : Alexander Föhlisch; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : Resonantly excited X-ray emission spectroscopy has been applied to study the valence electronic structure of molecular adsorbates in an atom specific and orbital symmetry selective manner. In combination with ab initio cluster calculations, electronic structure and bonding models have been derived. READ MORE