Sökning: "First principles electronic structure calculations"

Visar resultat 1 - 5 av 81 avhandlingar innehållade orden First principles electronic structure calculations.

  1. 1. 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

  3. 2. First principles calculations of perovskites structural properties

    Författare :Blanka Magyari-Köpe; KTH; []
    Nyckelord :Density functional theory; Electronic structure; High pressure; Perovskite structure; Phase transition; Structural stability; Geophysics;

    Sammanfattning : .... LÄS MER

  4. 3. 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

  5. 4. First principles methods for electronic structure calculations of solids

    Författare :Martin Springer; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; screened interaction; T-matrix; vertex function; GW approximation; Green function; density functional theory; gradient expansion; order N method; Physics; Fysik;

    Sammanfattning : A straightforward gradient expansion of the exchange energy of a perturbed electron gas is performed. Studied perturbations range from very weak to those that produce, e.g., a silicon-like band structure with a band gap. LÄS MER

  7. 5. Quantum aspects of hydrogen in metals and oxides from density-functional calculations

    Författare :Per G. Sundell; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; diffusion; density functional theory; hydrogen; quantum tunneling; electronic structure; perovskite oxide; metal; first-principles; DFT.; ab-initio;

    Sammanfattning : Atomic hydrogen dissolved in a solid or adsorbed on a solid surfacedisplays many remarkable features, and is a subject ofgreat technological interest.An increased understanding of hydrogen/solid systems can supportthe development of areas as diverse asproton exchange membranes for fuel cells,heterogeneous catalysis, and growth of semiconductor devices. LÄS MER