Search for dissertations about: "DFT"

Showing result 21 - 25 of 404 swedish dissertations containing the word DFT.

  2. 21. Towards First-Principles Understanding of Biomolecular Adsorption

    Author : Svetla Chakarova Käck; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; DFT; phenol; adenine; graphite; biomolecules; van der Waals interactions; denaturation; protein; lattice models; PAH dimers; adsorption;

    Abstract : A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. READ MORE

  4. 22. Theoretical and Computational Studies on the Physics of Applied Magnetism : Magnetocrystalline Anisotropy of Transition Metal Magnets and Magnetic Effects in Elastic Electron Scattering

    Author : Alexander Edström; Jan Rusz; Olle Eriksson; Patrick Bruno; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetism; Magnetic anisotropy; DFT; Permanent magnets; Electron vortex beams; Electron microscopy; Electron scattering; Multislice methods; Magnetism; magnetisk anisotropi; permanentmagneter; täthetsfunktionalteori; elektronmikroskopi; elektronvirvelstrålar; elektronspridningsteori; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, two selected topics in magnetism are studied using theoretical modelling and computational methods. The first of these is the magnetocrystalline anisotropy energy (MAE) of transition metal based magnets. In particular, ways of finding 3d transition metal based materials with large MAE are considered. READ MORE

  5. 23. Nitrogen and Water in High Temperature Corrosion - Insights from First Principle Calculations

    Author : Vedad Babic; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; DFT; alumina; nitridation; corrosion; chromia; hydrogen;

    Abstract : Service life-time of alloys used in high temperature applications is often limited by corrosion. FeCrAl(Re) alloys are partially designed to form a protective α-alumina oxide scale at elevated  temperatures in order to mitigate further oxidation. READ MORE

  6. 24. Magnetic solotronics near the surface of a semiconductor and a topological insulator

    Author : Mohammad Reza Mahani; C.M. Canali; Biplab Sanyal; Linnéuniversitetet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetic solotronics; Transition metal dopants; Dilute magnetism in semiconductors and topological insulators; Atomistic tight-binding models; DFT; Spin dynamics; Magnetic anisotropy; Scanning tunneling microscope.; Condensed Matter Physics; Kondenserade materians fysik;

    Abstract : Technology where a solitary dopant acts as the active component of an opto-electronic device is an emerging  field known as solotronics, and bears the promise to revolutionize the way in which information is stored, processed and transmitted. Magnetic doped semiconductors and in particular (Ga, Mn)As, the archetype of dilute magnetic semiconductors, and topological insulators (TIs), a new phase of quantum matter with unconventional characteristics, are two classes of quantum materials that have the potential to advance spin-electronics technology. READ MORE

  7. 25. Surface Stabilization and Electrochemical Properties from a Theoretical Perspective

    Author : Daniel Petrini; Karin Larsson; Jan-Otto Carlsson; Martin Stutzmann; Uppsala universitet; []
    Keywords : Inorganic chemistry; DFT; Diamond; High surface conductivity; Surface reactivity; c-BN; Oorganisk kemi;

    Abstract : Diamond and cubic boron nitride surfaces have extreme properties that can be exploited in novel tribological, electrochemical and electronic applications. Normally insulating diamond surfaces can exhibit high surface conductivities due to hydrogen termination and the nature of the surrounding atmosphere. READ MORE