Bulk and surface electronic structure of actinide, rare earth, and transition metal elements and compounds

Abstract

This is the final report for a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project sought to study of unusual magnetic and structural properties of rare earth, actinide, and transition metals through high-precision electronic structure calculations. Magnetic moment anisotropies in bulk and surface systems were studied, with emphasis on novel surfaces with unusual magnetic properties with possible applicability in magnetic recording. The structural stability, bonding properties, and elastic response of the actinides, as well as transition and rare earth elements and compounds, were also studied. The project sought to understand the unusual crystallographic and cohesive properties of the actinides and the importance of correlation to structural stability and the nature of the delocalization transition in these elements. Theoretical photoemission spectra, including surface effects, were calculated for rare earths and actinides.