Physics NotePublished
Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods
D. Guenzburger
1996
Publication details
- Authors
- D. Guenzburger
- Type
- Physics Note
- Status
- Published
- Publication date
- 1996
- Description
- The numerical first-principles Discrete Variational method in the framework of Density Functional theory is a flexible tool to be used in the investigation of the electronic structure of large molecules, and of clusters of atoms representing solid-state systems, with or without translational symmetry. Results are presented for the nanoscale antiferromagnet <math>[Fe(OCH_3 (OCCH_ Cl)]_{10}\,\!</math> (the "ferric wheel" molecule), the layered compounds <math>RENi_2B_2C\,\!</math> (RE <math>\equiv\,\!</math> rare earth), and for the metallic systems <math>\gamma\,\!</math> -Fe and particles of <math>\gamma\,\!</math> -Fe in a Cu matrix. Hyperfine properties are also derived from the self-consistent electron densities obtained.
- Year
- 1996
- Number
- CBPF-NF-082/96
- Linked to a thesis
- No
- Linked to a grant
- No