Structure and energetics of FeO/Fe(001) interfaces
We report results of density functional theory calculations of structure and properties of 1‒5 monolayer (ML) thin FeO(001) films and their interactions with the Fe(001) surface. It is found that deposition of an iron-oxide film affects weakly geometry of the Fe(001) support, causing small < 2% expa...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2023-11, Vol.35 (46), p.465001 |
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| container_title | Journal of physics. Condensed matter |
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| creator | Ossowski, Tomasz Kiejna, Adam |
| description | We report results of density functional theory calculations of structure and properties of 1‒5 monolayer (ML) thin FeO(001) films and their interactions with the Fe(001) surface. It is found that deposition of an iron-oxide film affects weakly geometry of the Fe(001) support, causing small < 2% expansion of the first interplanar distance compared to clean iron surface. Analysis of the electronic structure of the FeO/Fe system shows that after interface formation, the oxide layer remains semiconducting and the substrate metallic. Electronic structure of the FeO(001) layer in direct contact with the Fe(001) surface exhibits metallic character. Magnetism of the metal/semiconductor interface is only slightly disturbed compared to that of isolated components. The FeO adlayers preserve antiferromagnetic (AFM) nature of the oxide and the sharp boundary between higher AFM phase of FeO and lower ferromagnetic (FM) phase of Fe is observed at the interface.
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| doi_str_mv | 10.1088/1361-648X/acede2 |
| format | Article |
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It is found that deposition of an iron-oxide film affects weakly geometry of the Fe(001) support, causing small < 2% expansion of the first interplanar distance compared to clean iron surface. Analysis of the electronic structure of the FeO/Fe system shows that after interface formation, the oxide layer remains semiconducting and the substrate metallic. Electronic structure of the FeO(001) layer in direct contact with the Fe(001) surface exhibits metallic character. Magnetism of the metal/semiconductor interface is only slightly disturbed compared to that of isolated components. 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The FeO adlayers preserve antiferromagnetic (AFM) nature of the oxide and the sharp boundary between higher AFM phase of FeO and lower ferromagnetic (FM) phase of Fe is observed at the interface.&#xD.</description><subject>DFT calculations</subject><subject>energetics</subject><subject>FeO</subject><subject>interfaces</subject><subject>iron oxides</subject><subject>structure</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>O3W</sourceid><recordid>eNp1kE1LAzEQhoMotlbvnmRvVnBtspPNJkcpVoVCD_bgLaTZWdnS_TDZPfjvm7K1J4WBgeGZGd6HkFtGnxiVcsZAsFhw-TkzFnNMzsj4NDonY6pSiKWSfESuvN9SSrkEfklGkKVciYyPSfLRud52vcPI1HmENbov7Erro6aIFriaLXBKKXuIyrpDV4Q3_ppcFGbn8ebYJ2S9eFnP3-Ll6vV9_ryMLQjoYsESUBKssanJLYcEmQIAKgohFCiaCImbYsNVYlFJZrjNBAceKKVkymFCpsPZ1jXfPfpOV6W3uNuZGpve60TyLOMiDZEmhA6odY33DgvdurIy7kczqg-i9MGKPljRg6iwcne83m8qzE8Lv2YCcD8AZdPqbdO7OmTVttKQai5CpUGLbvMikI9_kP9-3gPYXHzB</recordid><startdate>20231120</startdate><enddate>20231120</enddate><creator>Ossowski, Tomasz</creator><creator>Kiejna, Adam</creator><general>IOP Publishing</general><scope>O3W</scope><scope>TSCCA</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-2301-8671</orcidid><orcidid>https://orcid.org/0000-0002-0983-7953</orcidid></search><sort><creationdate>20231120</creationdate><title>Structure and energetics of FeO/Fe(001) interfaces</title><author>Ossowski, Tomasz ; Kiejna, Adam</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-6123983cac5adc432e1933306f669390268ebfb492ce981a4c76434e19998543</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>DFT calculations</topic><topic>energetics</topic><topic>FeO</topic><topic>interfaces</topic><topic>iron oxides</topic><topic>structure</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ossowski, Tomasz</creatorcontrib><creatorcontrib>Kiejna, Adam</creatorcontrib><collection>IOP Publishing Free Content</collection><collection>IOPscience (Open Access)</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of physics. 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| subjects | DFT calculations energetics FeO interfaces iron oxides structure |
| title | Structure and energetics of FeO/Fe(001) interfaces |
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