Essays about: "Density Functional Theory"

Showing result 11 - 15 of 105 essays containing the words Density Functional Theory.

  1. 11. Symmetry Analysis of Orbitals in a Plane Wave Basis : A Study on Molecules and Defects in Solids

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : William Stenlund; [2022]
    Keywords : Point Defect; Divacancy; Symmetry; Group Theory; DFT; Plane Wave; Plane Wave Basis; 4H-SiC;

    Abstract : Modeling and analysing materials with theoretical tools is of great use when finding new systems for applications, for example, semiconductors with point defects can be used for quantum applications, like single photon emitters. One important aspect to consider symmetry, which can yield useful information about the properties of a system. READ MORE

  3. 12. Time-resolved x-ray diffraction study of longitudinal optical phonons in zincblende semiconductors

    University essay from Lunds universitet/Atomfysik; Lunds universitet/Fysiska institutionen

    Author : Lassi Linnala; [2022]
    Keywords : femtosecond THz radiation; ultrafast x-ray diffraction; pump-probe; longitudinal optical phonons; zincblende semiconductors; anharmonic decay; density functional perturbation theory; Physics and Astronomy;

    Abstract : Anharmonic decay of longitudinal optical (LO) phonons in zincblende semiconductors is not at present well characterized due to the polar and many-body nature of the problem. Femtosecond THz radiation offers a novel route to this study, as the interaction of this radiation is directly with the phonon lattice and these THz excited phonons do not have enough energy to excite electrons over the band gap. READ MORE

  4. 13. First Principles Studies Of 2D Magnets

    University essay from

    Author : Yahya Fayazi; Linus Jacobsson; Folke Gustafsson; [2022]
    Keywords : 2D material; ab initio; magnet; Quantum Espresso; Density Functional Theory; DFT; CrCl3; CrBr3; CrI3; 2D material; 2 dimensionella material; två dimensionella material;

    Abstract : The aim of this project is to examine the electric and magneticproperties of three monolayer chromium trihalides when doped withdifferent transitions metals, that is CrXY_6, where X=(Mn,Fe,Co,Ni,V)and Y=(Cl,Br,I). The calculations were made using the software programQuantum Espresso that used density functional theory to solveSchrödinger’s equation. READ MORE

  5. 14. Study of hole mobility in amorphous polyethylene via kinetic Monte Carlo methods

    University essay from KTH/Matematik (Avd.)

    Author : Hannes Aspåker; [2022]
    Keywords : ;

    Abstract : This thesis presents a study of hole mobility in amorphous polyethylene using kinetic Monte Carlo (KMC) methods together with a novel chain segmentation model developed by Unge and Nilsson, which determines hole localization sites based on torsion angles along the polymer chain. An extension to the KMC algorithm was developed which improves performance by modelinground-trips between strongly interconnected localization sites. READ MORE

  6. 15. Prediction of Detonation Performance of CHNO Explosives

    University essay from KTH/Kemi

    Author : Anders Abrahamsson; [2022]
    Keywords : Detonation pressure; Detonation velocity; Electrostatic potential; Crystal density; Heat of formation; Detonationstryck; Detonationshastighet; Elektrostatisk potential; Kristalldensitet; Bildningsentalpi;

    Abstract : Produktion av nya energetiska material är dyrt. Målet med detta arbete är att utveckla en metod som uppskattar Chapman-Jouget detonationstrycket och detonationshastigheten hos nya CHNO-sprängämnen. READ MORE