Search for dissertations about: "täthetsfunktionalteori"

Showing result 1 - 5 of 19 swedish dissertations containing the word täthetsfunktionalteori.

  1. 1. 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 : NATURAL SCIENCES; NATURVETENSKAP; 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

  2. 2. In pursuit of next generation photovoltaics : An electronic structure study of emerging solar cell materials

    Author : Axel Erbing; Michael Odelius; David Scanlon; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Solar cells; computational physics; density functional theory; electronic structure; molecular dynamics; Solceller; beräkningsfysik; täthetsfunktionalteori; elektronstruktur; molekyldynamik; Theoretical Physics; teoretisk fysik;

    Abstract : The development of a new generation of photovoltaic technologies is an important task in order to increase the production of clean energy. Perovskite solar cells, with an exceptionally rapid development over the last decade, have transformed into perhaps the most promising candidate to provide a low-cost alternative to conventional cells. READ MORE

  3. 3. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion

    Author : Joakim Halldin Stenlid; Tore Brinck; Thomas Bligaard; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; computational chemistry; density functional theory; chemical interactions; reactivity descriptors; copper corrosion; surface and materials science; nucleophilic substitution reactions; heterogeneous catalysis; transition metal oxides; nanotechnology; beräkningskemi; täthetsfunktionalteori; kemiska interaktioner; reaktivitetsdeskriptorer; kopparkorrosion; yt- och materialvetenskap; nukleofila substitutionsreaktioner; heterogen katalys; överångsmetalloxider; nanoteknologi; Kemi; Chemistry;

    Abstract : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. READ MORE

  4. 4. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis

    Author : Rasmus Karlsson; Ann Cornell; Jan Rossmeisl; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; Electrocatalysis; metallic oxides; ruthenium dioxide; titanium dioxide; DSA; doping; selectivity; ab initio modeling; density functional theory; Elektrokatalys; metalloxider; ruteniumdioxid; titandioxid; DSA; dopning; selektivitet; ab initio-modellering; täthetsfunktionalteori; Chemical Engineering; Kemiteknik;

    Abstract : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. READ MORE

  5. 5. Modeling of Fission Product Behavior in Fast Reactors

    Author : Karl Samuelsson; Markus Piro; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Den natriumkylda snabbreaktorn är en av kandidaterna till nästa generationens kärnenergisystem. De extrema förhållanden som kärnbränslet utsätts för i en sådan rektor kan leda till säregna konsekvenser. Till dessa hör formationen av så kallad JOG (franska för Joint Oxyde-Gaine = bränsle-kapsel-fog). READ MORE