Sökning: "structure calculations"

Visar resultat 1 - 5 av 369 avhandlingar innehållade orden structure calculations.

1. 1. Reactivity of Transition-Metal Compounds from Electronic Structure

   Detta är en avhandling från Chalmers University of Technology

   Författare :Aleksandra Vojvodic; Chalmers tekniska högskola.; Chalmers University of Technology.; [2009]
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIKVETENSKAP; TECHNOLOGY; transition-metal carbides; nitrides; sulphides; adsorption; reactivity; catalysis; growth; density-functional theory; electronic structure; density of states; surface states and resonances; descriptor; Bronsted-Evans Polanyi relation; scaling relations; hydrodesulphurisation; magnetic edge states; steam reforming;

   Sammanfattning : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. LÄS MER

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

   Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

   Författare :Carlos Ortiz; Uppsala universitet.; Uppsala universitet.; [2009]
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIKVETENSKAP; TECHNOLOGY; 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; Physics Of Matter; materiefysik;

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

   Detta är en avhandling från Stockholm : KTH

   Författare :Anders Odell; KTH.; [2008]
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; electron structure; density functional theory; non equilibrium green function theory;

   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

5. 4. Electronic Structure Calculations of Point Defects in Semiconductors

   Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

   Författare :Andreas Höglund; Uppsala universitet.; [2007]
   Nyckelord :Physics; electronic structure calculations; point defects; semiconductor; formation energy; equilibrium solubility limit; thermodynamic equilibrium concentration; transfer levels; negative-U; 110 surface; diffusion; activation energy; solar cells; Fysik;

   Sammanfattning : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. LÄS MER

7. 5. Magnetism and Structure in Metallic Multilayers

   Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

   Författare :Erik Holmström; Uppsala universitet.; [2003]
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Magnetism; Interfaces; Structure; KKR-ASA; CPA; Quantum Well; Fysik;

   Sammanfattning : The interplay between magnetism and structure has been studied in magnetic multilayers by electronic structure calculations based on density functional theory and analyzed in terms of models. The main ideas behind the Korringa-Kohn-Rostocker Green’s function method are described and the implementation of the coherent potential approximation is outlined. LÄS MER