The Electronic Structure of Crystalline Solids: Their Surfaces and Interfaces.
Abstract
This project was designed to study accurate, non-empirical theoretical techniques which permit one to have a predictive theoretical capability for systems of interest in electronic devices of a solid state nature. Thus, the classes of materials of interest include insulator (principally oxides), semiconductors, and some metals. Properties of bulk crystalline solids are needed as are properties of surfaces and interfaces. It is desired to develop a unified technique for all classes of systems. The most general available technique iss the Hartree-Fock Self-Consistent Field Method. In this case for most, if not all solids, this is best implemented by means of a local-orbital transformation. Since the Hartree-Fock method is a mean-field theory, inclusion of correlation corrections is important for studies of ground state properties (charge densities, Compton profiles, equilibrium lattice spacings). The best method overall in terms of economy and accuracy is the electronic-polaron model in its improved form. Similar techniques are viable for surface state and interface state studies.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1977
- Accession Number
- ADA037797
Entities
People
- A. Barry Kunz
Organizations
- University of Illinois Urbana–Champaign