Search for dissertations about: "dft calculations"

Showing result 1 - 5 of 251 swedish dissertations containing the words dft calculations.

  2. 1. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology

    Author : Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Fysik; Physics;

    Abstract : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. READ MORE

  4. 2. First-principles calculations of polymer interactions

    Author : Jesper Kleis; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; polymer structure; polyvinylchloride.; polypropylene; polyethylene; sparse material systems; Density functional theory; polymer interactions; van der Waals interaction; polymer crystal; soft matter; DFT;

    Abstract : This thesis reports on studies of interactions in sparse matter by first-principles calculations, in particular polymeric systems. The focus is on the three unbranched simple polymers: polyethylene (PE), isotactic polypropylene (PP) and isotactic polyvinylchloride (PVC), which together represent an important class of materials that form complexes stabilized by weak but long-range dispersive interactions. READ MORE

  5. 3. Materials Design from ab initio Calculations

    Author : Sa Li; Börje Johansson; Rajeev Ahuja; Gilles Hug; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; DFT; MAX; Optics; phase transition; phonon; EOS; Fysik; Physics; Fysik;

    Abstract : This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. READ MORE

  6. 4. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

  7. 5. Gilbert damping of doped permalloy from first principles calculations

    Author : Fan Pan; Lars Bergqvist; Peter Svedlindh; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Gilbert damping; DFT; Permalloy; SPR-KKR; Spin stiffness; Fysik; Physics;

    Abstract : The dynamic process of how fast a spintronic device can be switched from one state to another is characterized by the Gilbert damping parameter. It has been found that the Gilbert damping along with other intrinsic properties in permalloy, can be tuned by different dopants and doping concentration. READ MORE