Essays about: "Density Functional Theory"

Showing result 21 - 25 of 105 essays containing the words Density Functional Theory.

  1. 21. Study on the Electronic Band Structure of the Spinel Superconductor LiTi2O4

    University essay from KTH/Tillämpad fysik

    Author : Gaia Di Berardino; [2022]
    Keywords : LiTi2O4; anomalous superconductivity; density functional theory; ARPES; electronic band structure; PLD; condensed matter physics; material science; LiTi2O4; okonventionell supraledning; funktionell densitetsteori; ARPES; elektronisk bandstruktur; PLD; kondenserade materiens fysik; materialvetenskap;

    Abstract : This master’s thesis focuses on investigating the electronic properties of the superconducting spinel compound LiTi2O4 by means of computational and experimental effort. The title compound has been extensively studied in the past years, being the only known superconducting spinel oxide with relatively high Tc = 11.5 K. READ MORE

  3. 22. Computations of the Perpendicular Magnetic Anisotropy Energy of Permalloy

    University essay from Uppsala universitet/Institutionen för fysik och astronomi

    Author : Luca Mikadze; [2022]
    Keywords : permalloy; perpendicular magnetic anisotropy; perpendicular magnetic anisotropy energy; magnetocrystalline anisotropy; magnetocrystalline anisotropy energy; thin film; density functional theory;

    Abstract : Magnetic materials have many applications in technology. The magnetic properties of materials are therefore important to catalogue for future use. In this project, the magnetic properties of thin films of permalloy are investigated. READ MORE

  4. 23. Opto-vibrational coupling in molecular solar thermal storage materials: Electronic structure calculations and neural-networkbased analysis Giannis Kostaras Degree project

    University essay from Göteborgs universitet / Institutionen för fysik

    Author : Giannis Kostaras; [2021-01-26]
    Keywords : ;

    Abstract : Molecular solar thermal storage materials are proposed as a clean, renewable energy solution for a world with ever increasing energy needs. Norbornadiene is an organic compound suitable for molecular solar thermal storage systems. READ MORE

  5. 24. ELECTRONIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF LI-IONINSERTION IN SULFONAMIDES COMPOUNDS AS ORGANIC HIGH-ENERGY DENSITY CATHODES

    University essay from Uppsala universitet/Materialteori; Uppsala universitet/Kärnfysik

    Author : Mirna Alhanash; [2021]
    Keywords : Organic batteries; computational; DFT; sulfonamides;

    Abstract : The world’s ever-growing energy demand has evoked great interest in exploring renewable energy sources along with sustainable energy storage systems. While inorganic physics of rocking chair mechanism used in Li-ion battery have proven to provide high energy density and high performance, there are problems yet to be overcome in terms of sustainability and recyclability. READ MORE

  6. 25. Molecular insight into ion interactions at charged interfaces exposing sulfonate headgroups

    University essay from KTH/Yt- och korrosionsvetenskap

    Author : Hugo Widehammar; [2021]
    Keywords : Langmuir monolayers; Vibrational Sum Frequency Spectroscopy; Fatty sulfonic acid; Monovalent ions; Poisson Boltzmann theory; Langmuir monolager; vibrations sumfrekvens spektroskopi; fettsulfonsyra; monovalenta joner; Poisson Boltzmann teori;

    Abstract : Hur elektrolytlösningar interagerar med laddade ytor är viktigt för många fenomen. I detta arbete undersöktes samspelet mellan flera joner med en negativt laddad yta som exponerade sulfonat funktionella grupper mot lösning. Särskild vikt lades på deprotoneringsbeteendet vid ytan. READ MORE