Search for dissertations about: "functional calculations"

Showing result 1 - 5 of 373 swedish dissertations containing the words functional calculations.

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

    University dissertation from Stockholm, Sweden, 2018 : KTH Royal Institute of Technology

    Author : Karim Elgammal; Anna Delin; Giuseppe Iannaccone; [2018]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Physics; Fysik;

    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

  2. 2. Atomistic modelling of functional solid oxides for industrial applications Density Functional Theory, hybrid functional and GW-based studies

    University dissertation from Stockholm : KTH

    Author : Cecilia Århammar; Rajeev Ahuja; Steven Louie; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functional theory; oxides; GW; NATURAL SCIENCES Physics Condensed matter physics; NATURVETENSKAP Fysik Kondenserade materiens fysik; NATURAL SCIENCES Physics Condensed matter physics Magnetism; NATURVETENSKAP Fysik Kondenserade materiens fysik Magnetism; NATURAL SCIENCES Physics Condensed matter physics Defects and diffusion; NATURVETENSKAP Fysik Kondenserade materiens fysik Defekter och diffusion;

    Abstract : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. READ MORE

  3. 3. The many-electron energy in density functional theory from exchange-correlation functional design to applied electronic structure calculations

    University dissertation from Stockholm : KTH

    Author : Rickard Armiento; Göran Grimvall; Jens K. Nörskov; [2005]

    Abstract : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. READ MORE

  4. 4. Complex Excitations in Advanced Functional Materials

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Johann Lüder; Barbara Brena; Frank de Groot; [2016]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; X-ray Absorption Spectroscopy; Photoelectron Spectroscopy; Adsorption; Phthalocyanines; Biphenylene; Excitons; Functional Materials;

    Abstract : Understanding the fundamental electronic properties of materials is a key step to develop innovations in many fields of technology. For example, this has allowed to design molecular based devices like organic field effect transistors, organic solar cells and molecular switches. READ MORE

  5. 5. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Teng Zhang; Carla Puglia; Nils Martensson; Svante Svensson; Valeria Lanzilotto; Albano Cossaro; [2018]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Synchrotron radiation study; Functional materials; Molecular building blocks; Electron donor; 2D material; Gas-phase; Organic thin film; Electronic structure; Molecule-molecule interaction; Molecule-substrate interaction; Photoelectron spectroscopy; PES; XPS; Near edge X-ray absorption fine structure; NEXAFS; X-ray Absorption Spectroscopy; XAS; Au 111 ; Cu 111 ; Surface; Interface; Electronic structure; H-bonding; Cobalt phthalocyanine; CoPc; Triphenylamine; TPA; DPTA; m-MTDATA; Melamine; Biphenylene; Carbon nitride; Graphenylene; Density functional theory; DFT; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. READ MORE