Abstract
For solids in the diamond structure there is a close resemblance between the true bands, the nearest-neighbor linear combination of atomic orbitals (LCAO) bands, and the free-electron bands. Making use of the similarity of the last two we have derived universal LCAO parameters for the interatomic matrix elements between - and -like states. They are all of the form , and for the diamond structure they are in good agreement with Harrison's earlier empirical results. For more closely packed structures the coefficients deviate from Harrison's values.
- Received 15 January 1979
DOI:https://doi.org/10.1103/PhysRevB.20.2420
©1979 American Physical Society