Search for dissertations about: "ab initio electronic structure calculations"

Showing result 1 - 5 of 74 swedish dissertations containing the words ab initio electronic structure calculations.

  1. 1. Electronic Transport in Materials

    Author : Velimir Meded; Susanne Mirbt; Ingrid Mertig; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; Physics; Electronic Structure; Ab initio; Condensed Matter Theory; Hydrogen; Boltzmann Transport Equation; Magnetism; Alloys; Fysik; Physics; Fysik;

    Abstract : Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. Ab initio total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. READ MORE

  2. 2. 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 : NATURAL SCIENCES; NATURVETENSKAP; 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

  3. 3. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations

    Author : Karoline Wiesner; Svante Svensson; Olle Björneholm; Robert E. Continetti; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; Physics; Fysik; Physics; Fysik;

    Abstract : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. READ MORE

  4. 4. Thermodynamical and Dynamical Instabilities from Ab initio Electronic-Structure Calculations

    Author : Kristin Aslaug Persson; KTH; []
    Keywords : electronic structures; density functional theory; phonon instabilities; martensitic transformation; phase diagram;

    Abstract : .... READ MORE

  5. 5. Quantum transport in photoswitching molecules : An investigation based on ab initio calculations and Non Equilibrium Green Function theory

    Author : Anders Odell; Anna Delin; Anders Niklasson; Jonas Fransson; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; electron structure; density functional theory; non equilibrium green function theory; Electronic structure; Elektronstruktur;

    Abstract : Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. READ MORE