Sökning: "Ab initio"
Visar resultat 1 - 5 av 322 avhandlingar innehållade orden Ab initio.
Sammanfattning : This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. LÄS MER
Sammanfattning : This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. LÄS MER
Sammanfattning : In this thesis defects and impurities in CdTe have been studied with ab initio methods. CdTe is a II-VI semiconductor with many important applications such as γ- and X-ray detectors, solar cells and medical imaging. LÄS MER
Sammanfattning : Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. LÄS MER
5. 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