Electronic properties of diamond and silicon

Hartree-Fock electron energy bands for Silicon have been obtained, and the energy dependent imaginary part of the dielectric constant has been obtained from the theoretical Hartree-Fock results. These theoretical results are compared with experimental data and other theory. It is found that this is the first self-consistent Silicon band calculation to predict the correct ordering of the lower conduction bands at the center of the zone. The method used consists of obtaining the self-consistent first-order density matrix by means of a modified form of the Adams~Gi1bert local orbitals equation, which solves the Hartree-Fock problem in a rotated space. Special techniques are presented for obtaining the solutions to this equation for the case of covalent materials. Electron-electron correlation is added via a recently modified version of the electronic polaron method which is suitable for wide band narrow gap materials. Theoretical X-ray structure factors are also obtained for Silicon as well as for diamond. These are obtained directly from.the local orbitals and agree very well with experimental results.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Year dc:date

2011

Author dc:creator

• Hall, Kent Miner

Contributors dc:contributor

• Kunz, A.B.

• electronic properties
• diamond
• silicon
• Hartree-Fock
• first-order density matrix

Statement dc:rights

• 1976 Kent Miner Hall

Language dc:language

en

Identifier

2536441

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/25661