Sökning: "ab initio"

Visar resultat 1 - 5 av 41 uppsatser innehållade orden ab initio.

  1. 1. 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

  3. 2. 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

  4. 3. High-throughput ab-initio calculation of the elastic constants of alloys with vacancies - Ta0.5Al0.5N1-x and Nb0.5Al0.5N1-x with x = 0.03, 0.05 and 0.10

    Master-uppsats, Linköpings universitet/Teoretisk Fysik

    Författare :Sadeq Hassani; [2023]
    Nyckelord :Vacancy concentration; Structural properties; Mechanical properties; High-throughput calculations; TaAlN; NbAlN;

    Sammanfattning : In today's data-driven society, data holds immense value and is sought after across various domains, including the realm of science. Materials science, in particular, relies heavily on data acquisition and analysis to further advancements in the field. LÄS MER

  5. 4. Surface orientation of the formamidinium cation in black formamidinium lead iodide perovskite

    Master-uppsats, Stockholms universitet/Fysikum

    Författare :Torsten Geirsson; [2023]
    Nyckelord :Perovskite; Formamidinium; Surface;

    Sammanfattning : Formamidinium lead iodide perovskite (FAPI) holds promise to be used in high–efficiency solar cells. A comprehensive understanding of the immediate surface properties of this material can provide insights into its interaction with other materials and guide future engineering of its interface with other constituents of the solar cell. LÄS MER

  7. 5. Fine-tuning Bot Play Styles From Demonstration

    Master-uppsats, Uppsala universitet/Institutionen för informationsteknologi

    Författare :Felicia Fredriksson; [2023]
    Nyckelord :;

    Sammanfattning : In recent years, Reinforcement Learning (RL) has successfully been used to train agents for games. Nonetheless, in the game industry there is still a necessity for bots not only to succeed in the environments but also to act human-like while playing the game. LÄS MER