Sökning: "electron structure calculations"

Visar resultat 1 - 5 av 236 avhandlingar innehållade orden electron structure calculations.

  1. 1. Quantum transport in photoswitching molecules : An investigation based on ab initio calculations and Non Equilibrium Green Function theory

    Författare :Anders Odell; Anna Delin; Anders Niklasson; Jonas Fransson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; electron structure; density functional theory; non equilibrium green function theory; Electronic structure; Elektronstruktur;

    Sammanfattning : Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. LÄS MER

  3. 2. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation

    Författare :Carlos Ortiz; Olle Eriksson; Mattias Klintenberg; Richard A. London; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Condense matter theory; electronic structure; quasiparticles; GW theory; molecular dynamics; Boltzmann transport; electron transport; impact ionization; structural damage; dielectric response; structural biology; radiation detectors; scintillators; positron emission tommography; Electronic structure; Elektronstruktur; Semiconductor physics; Halvledarfysik; Biological physics; Biologisk fysik; Critical phenomena phase transitions ; Kritiska fenomen fasövergångar ; Functional materials; Funktionella material; Materiefysik; Physics of Matter;

    Sammanfattning : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. LÄS MER

  4. 3. Multipoles in Correlated Electron Materials

    Författare :Francesco Cricchio; Lars Nordström; Peter Oppeneer; Igor Solovyev; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; correlated electrons; magnetic ordering; multipoles; actinides; hidden order; high temperature superconductors; Fe pnictides; electronic structure calculations; Condensed matter physics; Kondenserade materiens fysik; Superconductivity; Supraledning; Electronic structure; Elektronstruktur; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : Electronic structure calculations constitute a valuable tool to predict the properties of materials. In this study we propose an efficient scheme to study correlated electron systems with essentially only one free parameter, the screening length of the Coulomb potential. LÄS MER

  5. 4. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers

    Författare :Torbjörn Rander; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Matthias Neeb; Uppsala universitet; []
    Nyckelord :Atomic and molecular physics; Free clusters; Electron spectroscopy; Doped clusters; Laser excitation; Alkali metals; Electronic structure; Geometric structure; X-ray photoelectron spectroscopy XPS ; Resonant Auger spectroscopy RAS ; Near-threshold x-ray absorption fine structure NEXAFS ; Ultraviolet photoelectron spectroscopy UPS ; Detuning; Ultra-fast dissociation UFD ; Sodium; Potassium; Oxygen; Bromomethane; Argon; Xenon; Krypton; Molecular field splitting; Core hole lifetime; Core excitation; Atom- och molekylfysik;

    Sammanfattning : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. LÄS MER

  7. 5. Formation stability and electronic structure of surfaces and interfaces from first principles

    Författare :Jochen Rohrer; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; band structure; van der Waals interaction; electronic structure; graphane; graphene; atomic structure; growth; thin film; interface; density functional theory; CVD; Alumina; nucleation;

    Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER