{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/25661"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/25661","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Electronic properties of diamond and silicon","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Hall, Kent Miner"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Kunz, A.B."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-07-05T18:54:37Z","date_published":"2011-07-05T18:54:37Z","updated_at":"2026-07-22T22:25:24Z","subjects":["electronic properties","diamond","silicon","Hartree-Fock","first-order density matrix"],"languages":["en"],"rights":["1976 Kent Miner Hall"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["2536441"],"render_values":[{"text":"2536441","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/25661","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kunz, A.B."]},{"key":"dc:creator","label":"Author","values":["Hall, Kent Miner"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-07-05T18:54:37Z","10000-01-01","1976"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["electronic properties","diamond","silicon","Hartree-Fock","first-order density matrix"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["1976 Kent Miner Hall"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["2536441","http://hdl.handle.net/2142/25661"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-07-05T18:54:37Z No. of bitstreams: 1 1976_hall.pdf: 3493696 bytes, checksum: ea935b96a5f979f6e04bbab1a12671f9 (MD5)","Made available in DSpace on 2011-07-05T18:54:37Z (GMT). No. of bitstreams: 1 1976_hall.pdf: 3493696 bytes, checksum: ea935b96a5f979f6e04bbab1a12671f9 (MD5) Previous issue date: 1976","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-07-05T18:54:37Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:32:41-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Thesis","U of I Only"]},{"key":"dc:title","label":"Title","values":["Electronic properties of diamond and silicon"]}]}],"canonical_facts":{"dc:contributor":["Kunz, A.B."],"dc:creator":["Hall, Kent Miner"],"dc:date":["2011-07-05T18:54:37Z","10000-01-01","1976"],"dc:description":["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. 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No. of bitstreams: 1 1976_hall.pdf: 3493696 bytes, checksum: ea935b96a5f979f6e04bbab1a12671f9 (MD5) Previous issue date: 1976","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-07-05T18:54:37Z Item is restricted indefinitely.","Restriction data tranferred 2014-07-01T11:32:41-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Thesis","U of I Only"],"dc:identifier":["2536441","http://hdl.handle.net/2142/25661"],"dc:language":["en"],"dc:rights":["1976 Kent Miner Hall"],"dc:subject":["electronic properties","diamond","silicon","Hartree-Fock","first-order density matrix"],"dc:title":["Electronic properties of diamond and silicon"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."]},"updated_at":"2026-07-22T22:25:24Z"}