Sökning: "band structure calculations"
Visar resultat 1 - 5 av 129 avhandlingar innehållade orden band structure calculations.
1. Formation stability and electronic structure of surfaces and interfaces from first principles
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
2. Electronic Structure Calculations: Materials with Weak and Strong Correlations
Sammanfattning : This thesis is devoted to studies of various electronic properties which can be extracted from photoemission spectroscopy. Both weakly and strongly correlated systems are discussed, ranging from free electron metal surfaces to strongly correlated copper oxide compounds. LÄS MER
3. Electronic Structure Calculations of Point Defects in Semiconductors
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
4. Structure and stability trends in the platinum metal-silicon systems
Sammanfattning : The stability of group 8-10 silicides has been studied by LMTO-ASA band structurecalculations. In the Rh-Si and Ir-Si systems the lowest calculated heat of formation isfound in compounds near the equiatomic composition. LÄS MER
5. Electronic Structure of Some Zincblende Semiconductor Surfaces
Sammanfattning : The main aim of this thesis is to study and understand the surface electronic structure of compound semiconductors (ex. GaAs, InP, ..etc. LÄS MER