Search for dissertations about: "lattice dynamics"

Showing result 11 - 15 of 81 swedish dissertations containing the words lattice dynamics.

  1. 11. Theoretical studies of lattice- and spin-polarons

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Nina Bondarenko; Uppsala universitet.; [2018]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Polaron; Nonlinear Schrödinger Equation; Nonlocality; Solitons; Integrable systems; Quantum field theory low energy ; Electron-phonon interaction; Density functional theory; Electronic structure of atoms and molecules; Spin-polaron; Langevin equation; Transport properties; Hubbard model; Heisenberg lattice; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : Theoretical studies of lattice- and spin-polarons are presented in this thesis, where the primary tool is ab-initio electronic structure calculations. The studies are performed with employment of a variety of analytical and computational methods. READ MORE

  2. 12. Water Relaxation Processes as Seen by NMR Spectroscopy Using MD and BD Simulations

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Ken Åman; Umeå universitet.; [2005]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; NMR; Stochastic Liouville Equation; Brownian Dynamics; Molecular Dynamics; Water; Relaxation; Deuterium; ESR; Fysikalisk kemi; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

    Abstract : This thesis describes water proton and deuterium relaxation processes, as seen by Nuclear Magnetic Resonance (NMR) spectroscopy, using Brownian Dynamics (BD) or Molecular Dynamics (MD) simulations. The MD simulations reveal new detailed information about the dynamics and order of water molecules outside of a lipid bilayer. READ MORE

  3. 13. Understanding Physical Reality via Virtual Experiments

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Sergiu Arapan; Uppsala universitet.; [2008]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functional theory; ab initio calculations; electronic structure; lattice dynamics; high-pressure phase transitions; high-temperature phase transitions; incommensurate structures; NATURAL SCIENCES Physics Condensed matter physics; NATURVETENSKAP Fysik Kondenserade materiens fysik;

    Abstract : In this thesis I have studied some problems of condensed matter at high pressures and temperatures by means of numerical simulations based on Density Functional Theory (DFT).The stability of MgCO3 and CaCO3 carbonates at the Earth's mantle conditions may play an important role in the global carbon cycle through the subduction of the oceanic crust. READ MORE

  4. 14. Amorphous and crystalline functional materials from first principles

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Leyla Isaeva; Uppsala universitet.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; first-principles theory; lattice dynamics; phase transitions; amorphous materials; tribology; ultrafast magnetism;

    Abstract : This thesis deals with various functional materials from first-principles methods and is divided into two major parts according to the underlying atomic structure of the system under study. The first part of the thesis deals with the temperature-induced structural phase transitions in metallic  β'-AuZn and perovskite oxide LiOsO3. READ MORE

  5. 15. Atomistic simulations of lattice defects

    University dissertation from Stockholm : KTH

    Author : Mattias Forsblom; KTH.; [2005]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical physics; Teoretisk fysik; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik;

    Abstract : Mechanical properties of solids are governed by crystal imperfections. Computational materials science is largely concerned with the modelling of such defects, e.g. their formation, migration, and interaction energies. READ MORE