Sökning: "Density Functional Theory"

Visar resultat 1 - 5 av 111 uppsatser innehållade orden Density Functional Theory.

  1. 1. Implementation of Dyson equation to accelerate convergence in RS-LMTO-ASA code

    Master-uppsats, Uppsala universitet/Materialteori

    Författare :Elis Uebel; Viktor Frilén; [2024]
    Nyckelord :Density functional theory; Dyson equation;

    Sammanfattning : First-principle calculations is a key ingredient for us to understand, improve and design new materials. Density functional theory (DFT) [1] has proven to be a very powerful tool and a number of different versions exist depending on the problem at hand. LÄS MER

  3. 2. First principles investigation of the thermal conductivity of Zr, ZrC, and ZrN

    Master-uppsats, KTH/Fysik

    Författare :Daniel Karlsson; [2023]
    Nyckelord :Electron-phonon interaction; Density functional theory; Boltzmann transport equation; first-principles; thermal conductivity; electrical resistivity; Abinit; Phono3py; Elektron-fononväxelverkan; täthetsfunktionalteori; Boltzmanns transportekvation; värmeledningsförmåga; elektrisk resistivitet; Abinit; Phono3py;

    Sammanfattning : The thermal conductivity and electrical resistivity of Zr, ZrC, and ZrN were calculated using first-principles density functional theory (DFT) and the Boltzmann transport equation. The electron-phonon scattering was modeled via the self-energy relaxation time approximation (SERTA), and the phonon-phonon scattering via the analogous single-mode relaxation time approximation (SMRTA). LÄS MER

  4. 3. Tuning Photovoltaic Properties of Two-dimensional Molybdenum Disulfide by Alloying: An ab initio study

    Master-uppsats, KTH/Materialvetenskap

    Författare :Mochen Li; [2023]
    Nyckelord :Photovoltaic; Molybdenum disulfide; Absorption coefficient; ab initio material design; Fotovoltaisk; Molybdendisulfid; Absorptionskoefficient; ab initio materialdesign;

    Sammanfattning : Addressing the urgent need for innovative energy solutions amidst increasing environmental concerns, the focus on photovoltaic solar cells is intensifying. Currently limited by the Shockley-Queisser limit, conventional silicon-based solar cells offer a maximum power conversion efficiency of 32%. LÄS MER

  5. 4. Theoretical investigation of Co-dependence in magnetic high-entropy alloys

    Uppsats för yrkesexamina på avancerad nivå, Luleå tekniska universitet/Institutionen för teknikvetenskap och matematik

    Författare :Johan-Michael Kurak; [2023]
    Nyckelord :;

    Sammanfattning : High-entropy alloys (HEA) is a class of materials consisting of multiple principal elements that often crystallize in simple lattices such as body-centered cubic, face-centered cubic and hexagonal close-packed structures. Many HEAsexhibit exceptional mechanical properties, e.g. LÄS MER

  7. 5. Error propagation in nuclear models

    Kandidat-uppsats, Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Författare :Artis Mucenieks; [2023]
    Nyckelord :Physics and Astronomy;

    Sammanfattning : In this thesis we perform error analysis of a nuclear model based on density-functional theory developed in Lund. The Lund model allows us to perform calculations of nuclear spectra more efficiently by constructing a simple effective Hamiltonian reproducing the quadrupole deformation and pairing interaction strength parameters of a spherical Hartree-Fock reference functional. LÄS MER