Search for dissertations about: "Fe dft"

Showing result 1 - 5 of 55 swedish dissertations containing the words Fe dft.

  2. 1. Computational Studies of Metalloenzymes

    Author : Magne Torbjörnsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; QM MM; DFT;

    Abstract : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. READ MORE

  4. 2. Magnetization dynamics of complex magnetic materials by atomistic spin dynamics simulations

    Author : Raghuveer Chimata; Biplab Sanyal; Olle Eriksson; Koopmans Bert; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Ultrafast remagnetization; ultrafast dynamics; magnetism; multiferroics; amorphous alloys; DFT; spinels magnetostriction; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In recent years, there has been an intense interest in understanding the microscopic mechanism of laser induced ultrafast magnetization dynamics in picosecond time scales. Magnetization switching on such a time scale has potential to be a significant boost for the data storage industry. READ MORE

  5. 3. Synthesis and Characterization of Ternary Carbide Thin Films

    Author : Ola Wilhelmsson; Ulf Jansson; Michael Stueber; Uppsala universitet; []
    Keywords : Chemistry; Thin film; dc magnetron sputtering; tribology; carbide; PVD; MAX-phase; DFT; solid solution; Kemi;

    Abstract : This thesis reports on synthesis, microstructure and properties of binary and ternary carbide thin films deposited by dc magnetron sputtering. These materials are interesting since they exhibit a wide range of useful properties, such as high hardness, resistance to wear and oxidation, and high electrical conductivity. READ MORE

  6. 4. 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

  7. 5. First-principles Studies of Local Structure Effects in Magnetic Materials

    Author : Marcio Costa; Anders Bergman; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnetic anisotropy; DMFT; magnetism; DFT; Materialvetenskap; Materials Science;

    Abstract : This thesis focus on the magnetic behavior, from single atoms to bulk materials. The materials considered in this thesis have been studied by computational methods based on ab initio theory, density functional theory (DFT), including treatment of the spin-orbit coupling, non-collinear magnetism, and methods capable of treating discorded systems. READ MORE