Interatomic Forces in Tetrahedral Solids.
Abstract
A linear combination of atomic orbitals model for the electronic structure of tetrahedrally coordinated solids was used to examine the elastic properties of these materials. The model used is one based upon the approximation of neglecting matrix elements of the Hamiltonian between bonding and antibonding states. This approximation is improved by treating the antibonding states with perturbation theory. The extent to which the antibonding states are important is discussed. A force constant model, suggested by the calculations for k = 0 modes is introduced. A particular long-range force is developed from a bond-charge model. This is an exponentially decaying force whose range depends on the band gap and the effective masses of the valence band maximum and the conduction band minimum.
- Publication:
-
Ph.D. Thesis
- Pub Date:
- May 1978
- Bibcode:
- 1978PhDT........22S
- Keywords:
-
- Physics: Condensed Matter;
- Atomic Structure;
- Band Structure Of Solids;
- Elastic Properties;
- Interatomic Forces;
- Mathematical Models;
- Bulk Modulus;
- Chemical Bonds;
- Hamiltonian Functions;
- Perturbation Theory;
- Solid-State Physics