J. Phys. Colloques
Volume 46, Numéro C4, Avril 1985International Conference on the Structure and Properties of Internal Interfaces
|Page(s)||C4-335 - C4-346|
J. Phys. Colloques 46 (1985) C4-335-C4-346
TOTAL ENERGY CALCULATIONS AND BONDING AT INTERFACESS.G. Louie
Department of Physics, University of California, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720, U.S.A.
Some of the concepts and theoretical techniques employed in recent ab initio studies of the electronic and structural properties of surfaces and interfaces are discussed. Results of total energy calculations for the 2x1 reconstructed diamond (111) surface and for stacking faults in Si are reviewed.