Sökning: "electronic-structure calculations"

Visar resultat 1 - 5 av 227 avhandlingar innehållade orden electronic-structure calculations.

  1. 1. Electronic Structure of Some Zincblende Semiconductor Surfaces

    Författare :Yousef Omar Khazmi; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CdTe; valence band; InP; tight-binding; core level; superlattice; surface; Green s function; adsorbates; semiconductor; GaAs; photoemission; electronic structure;

    Sammanfattning : The main aim of this thesis is to study and understand the surface electronic structure of compound semiconductors (ex. GaAs, InP, ..etc. LÄS MER

  3. 2. Parallelization of dynamic algorithms for electronic structure calculations

    Författare :Anton G. Artemov; Emanuel H. Rubensson; Maya Neytcheva; Bo Kågström; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; parallelization; task-based programming; matrix algorithms; sparse matrices; inverse factorization; localized computations; density matrix methods; electronic structure calculations; Scientific Computing; Beräkningsvetenskap;

    Sammanfattning : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. LÄS MER

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

    Författare :Andreas Höglund; Susanne Mirbt; Alison Mainwood; Uppsala universitet; []
    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

  5. 4. Reactivity of Transition-Metal Compounds from Electronic Structure

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

    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

  7. 5. Modeling hybrid halide perovskites for solar cell applications : Simulations of electronic structure and X-ray spectroscopy

    Författare :Cody M. Sterling; Michael Odelius; Alison B. Walker; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solar cells; perovskites; computational chemistry; simulations; electronic structure; density functional theory; X-ray spectroscopy; kemisk fysik; Chemical Physics;

    Sammanfattning : Over the past 13 years, perovskites have become a very promising candidate in the search for cheap and effective photovoltaic materials for solar cells.  Perovskite solar cell power conversion efficiency has increased from 3. LÄS MER