<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Bongiorno, Angelo</dc:creator> <dc:creator>Giustino, Feliciano</dc:creator> <dc:creator>Pasquarello, Alfredo</dc:creator> <dc:date>2023-06-09</dc:date> <dc:description>The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large variety of atomic-scale experimental data. In particular, the models with a disordered oxide reproduce the amorphous nature of the oxide and the density of the oxide near the substrate. The atomic structure does not show any coordination defects consistent with the low measured density of interfacial defect states. The transition region includes intermediate oxidation states of Si in accord with photoemission experiments. Also the dielectric properties agree with the experimental characterization. Hence, the present models synthesize the present status of our experimental knowledge on the Si(100)–SiO₂ interface and provide a solid and necessary basis for future investigations in the area of gate stacks for Si-based microelectronics.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.93</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:qv-2j</dc:identifier> <dc:identifier>mcid:2023.93</dc:identifier> <dc:identifier>oai:materialscloud.org:1789</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>atomic coordinates</dc:subject> <dc:subject>crystalline-amorphous transition structure</dc:subject> <dc:subject>density-functional theory</dc:subject> <dc:subject>EPFL</dc:subject> <dc:subject>SNSF</dc:subject> <dc:title>Model structures of the Si(100)-SiO₂ interface</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>