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Title:Electronic properties of diamond and silicon
Author(s):Hall, Kent Miner
Doctoral Committee Chair(s):Kunz, A. B.
Department / Program:Physics
Discipline:Physics
Degree:Ph.D.
Genre:Dissertation
Subject(s):electronic properties
diamond
silicon
Hartree-Fock
first-order density matrix
Abstract: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.
Issue Date:1976
Genre:Dissertation / Thesis
Type:Text
Language:English
URI:http://hdl.handle.net/2142/25661
Rights Information:1976 Kent Miner Hall
Date Available in IDEALS:2011-07-05
Identifier in Online Catalog:2536441


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