We show how the simple extended Hückel theory can be easily parametrized in order to yield accurate band structures for bulk materials, while the resulting optimized atomic orbital basis sets present good transferability properties. The number of parameters involved is exceedingly small, typically ten or eleven per structural phase. We apply the method to almost fifty elemental and compound bulk phases.
- Received 12 August 1999
- Published in the issue dated 15 March 2000
© 2000 The American Physical Society