Search for dissertations about: "van der Waals solids"

Found 5 swedish dissertations containing the words van der Waals solids.

  2. 1. Van der Waals Interactions in Density Functional Theory

    Author : Erika Hult; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; van der Waals interaction; exchange-correlation energy; adhesion; intermolecular forces; physisorption; density functional theory;

    Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE

  4. 2. Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles calculations

    Author : Daniel Lindroth; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; phonons; Boltzmann transport theory; layered compounds; thermal conductivity; van der Waals solids; clathrates; electronic structure calculations;

    Abstract : Energy management is arguably one of the defining challenges for our modern societies. An ever-increasing demand for energy has to be balanced with the requirement for a sustainable energy economy that minimizes the human impact on the environment. READ MORE

  5. 3. Interactions of molecules and solids within the density-functional theory

    Author : Ylva Andersson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; exchange-correlation energy; heteroepitaxy; effective-medium theory; van der Waals interactions; total energy; density-functional theory;

    Abstract : .... READ MORE

  6. 4. Gaps, Traps and Lattices - Correlations in Small Quantum Systems

    Author : Magnus Borgh; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnetiska och optiska ; egenskaper elektriska; Cold atoms; Quantum dots; Optical lattices; classical mechanics; Mathematical and general theoretical physics; Exact diagonalization; Density Functional Theory; Vortices; relativity; quantum mechanics; termodynamik; statistisk fysik; relativitet; kvantmekanik; klassisk mekanik; Matematisk och allmän teoretisk fysik; thermodynamics; statistical physics; Condensed matter:electronic structure; gravitation; supraledare; magnetisk resonans; electrical; magnetic and optical properties; supraconductors; magnetic resonance; relaxation; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; spektroskopi; Fysicumarkivet A:2007:Borgh;

    Abstract : This dissertation investigates properties of two-dimensional many-body systems. Studies are performed using the Spin-Density Functional Theory with the Local Spin-Density Approximation, and numerical exact diagonalization. READ MORE

  7. 5. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

    Author : Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. READ MORE