<?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>Yamauchi, Kunihiko</dc:creator> <dc:creator>Hamada, Ikutaro</dc:creator> <dc:date>2023-05-30</dc:date> <dc:description>The effect of hydrogen doping on the crystal structure and the electronic state in SmNiO₃ is investigated by means of density-functional theory with a combinatorial structure-generation approach. While 100% of hydrogen doping per Ni atom has been supposed to be responsible for the experimentally observed insulating phase, we found that 50% of hydrogen doping results in an outstandingly stable atomic structure showing the insulating property. The stable crystal structure shows the peculiar layered pattern of charge disproportionation of Ni²⁺ and Ni³⁺ valences together with the strong Jahn-Teller distortion that causes the eg orbital state splitting and opens the band gap.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.83</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:4w-qm</dc:identifier> <dc:identifier>mcid:2023.83</dc:identifier> <dc:identifier>oai:materialscloud.org:1772</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>SmNiO3</dc:subject> <dc:subject>DFT</dc:subject> <dc:subject>hydrogen doping</dc:subject> <dc:title>Hydrogen-induced insulating state accompanied by inter-layer charge ordering in SmNiO₃</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>