Essays about: "dft theory"

Showing result 1 - 5 of 60 essays containing the words dft 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. A theoretical framework for interpretation and prediction of magneto-optical measurements

    University essay from Uppsala universitet/Materialteori

    Author : Viktor Frilén; [2023]
    Keywords : moke; tmoke; lmoke; pmoke; magneto-optical effects; layered media; dielectric function; maxwells equations; dielectric tensor; linear respons; magnetism; light induced transistions; DFT; SO;

    Abstract : The interplay of experiments and theory is essential to deepen our understanding of magnetization dynamics. This thesis aims to serve as a bridge between these two aspects by establishing a mathematical framework that enables the computation of optical observable quantities based on theoretical models. READ MORE

  4. 3. Development and Analysis of Small Signal DQ-Frame Model for Low Frequency Stability of Train Converters

    University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Author : Fabian Tidner; [2023]
    Keywords : Low Frequency stability; DQ-frame modeling; Single phase converter; Electric rail way systems; Lågfrekvent stabilitet; DQ-ram modellering; Enfasig likriktare; Elektriska järnvägssystem;

    Abstract : In order to meet the increasing demand for sustainable transportation, trains need to run with tighter schedules, more departures and more trains in depot. Multiple trains in depot has been linked to low frequency instability at many locations around the world. READ MORE

  5. 4. 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

  6. 5. Theoretical investigation of α-iron chromium carbide (α-Fe/Cr7C3) interfaces

    University essay from Malmö universitet/Institutionen för materialvetenskap och tillämpad matematik (MTM)

    Author : Hussein Al-Hussein; [2023]
    Keywords : Alpha-iron; Chromium carbide; Cr7C3; Fe; Theoretical investigation; Orthorhombic; X-ray diffraction pattern; XRD; VASP; VESTA; Body-centered-cubic; Ferrite; Density functional theory; DFT; Surface relaxation; Simulation; Calculation; Energy relaxation; Slab models; Coherency; Surface energy; Interfacial energy; Alfa-järn; Kromkarbid; Cr7C3; Fe; Teoretisk undersökning; Ortorombisk; Röntgendiffraktion; XRD; VASP; VESTA; Ytenergi; Koherent; Simulering; Beräkning; Järnkarbid; DFT; Täthetsfunktionalanalys;

    Abstract : This master thesis presents a theoretical investigation of the energy and stability of interfaces in iron-carbide compounds, specifically focusing on the α-Fe/Cr7C3 system. The study aims to fill the gap in knowledge regarding the surface energetics of these interfaces using Density Functional Theory (DFT). READ MORE