Sökning: "electronic structure calculations"
Visar resultat 1 - 5 av 292 avhandlingar innehållade orden electronic structure calculations.
Sammanfattning : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. LÄS MER
Sammanfattning : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. LÄS MER
Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER
4. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers
Sammanfattning : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. LÄS MER
Sammanfattning : Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. LÄS MER