Essays about: "Density functional theory"

Showing result 1 - 5 of 105 essays containing the words Density functional theory.

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

    University essay from Uppsala universitet/Materialteori

    Author : Elis Uebel; Viktor Frilén; [2024]
    Keywords : Density functional theory; Dyson equation;

    Abstract : 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. READ MORE

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

    University essay from KTH/Fysik

    Author : Daniel Karlsson; [2023]
    Keywords : 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;

    Abstract : 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). READ MORE

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

    University essay from KTH/Materialvetenskap

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

    Abstract : 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%. READ MORE

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

    University essay from Luleå tekniska universitet/Institutionen för teknikvetenskap och matematik

    Author : Johan-Michael Kurak; [2023]
    Keywords : ;

    Abstract : 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. READ MORE

  6. 5. Error propagation in nuclear models

    University essay from Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Author : Artis Mucenieks; [2023]
    Keywords : Physics and Astronomy;

    Abstract : 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. READ MORE