Thin films, surfaces and interfaces: A Fourier-transform theory of their electronic structure
Abstract
Mathematical topics needed to carry out ab initio electronic structure calculations on surface or interfacial systems are presented. A study of methods for Brillouin-zone integrations, an analysis of electrostatic energies in periodic films, convergence acceleration techniques for lattice sums, and a general exposition of the formulation of the Hartree-Fock method for systems with two dimensional periodicity are included.
- Publication:
-
Final Report
- Pub Date:
- May 1981
- Bibcode:
- 1981utah.rept.....H
- Keywords:
-
- Atomic Structure;
- Fourier Transformation;
- Interface Stability;
- Interfacial Energy;
- Surface Reactions;
- Thin Films;
- Crystal Lattices;
- Hartree Approximation;
- Microelectronics;
- Electronics and Electrical Engineering