Sökning: "ab initio electronic structure calculations"
Visar resultat 1 - 5 av 78 avhandlingar innehållade orden ab initio electronic structure calculations.
1. Electronic Transport in Materials
Sammanfattning : Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. Ab initio total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. LÄS MER
2. Electronic structure and exchange interactions from ab initio theory : New perspectives and implementations
Sammanfattning : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. LÄS MER
3. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations
Sammanfattning : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. LÄS MER
4. Thermodynamical and Dynamical Instabilities from Ab initio Electronic-Structure Calculations
Sammanfattning : .... LÄS MER
5. Quantum transport in photoswitching molecules : An investigation based on ab initio calculations and Non Equilibrium Green Function theory
Sammanfattning : Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. LÄS MER
