First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface

Handle URI:
http://hdl.handle.net/10754/315789
Title:
First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface
Authors:
Grytsyuk, Sergiy; Peskov, Maxim V.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
In this work we investigate the CoO(111)/Ni(111) interface by first-principles calculations, focusing on its structure and stability. To satisfy the approximate 5:6 ratio of the CoO and Ni lattice constants, we construct a supercell with 5×5 Co (O) and 6×6 Ni atoms per layer in the bulk regions. For the interface Ni layer and the adjacent Ni layer we consider different configurations and study the binding energy. We show for an ideal CoO interface terminated by 5×5 O atoms that the structure is more stable if there are 5×5 Ni atoms next to it instead of 6×6 as in the bulk. In addition, we observe that a transition layer with 31 or 33 Ni atoms located between the interface 5×5 Ni and bulk 6×6 Ni layers (which partially reflects the structures of both these layers) enhances the stability of the CoO/Ni interface. The electronic and magnetic modifications induced by the interface formation are discussed.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Grytsyuk S, Peskov MV, Schwingenschlögl U (2012) First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface. Phys Rev B 86. doi:10.1103/PhysRevB.86.174115.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
28-Nov-2012
DOI:
10.1103/PhysRevB.86.174115
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.86.174115
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGrytsyuk, Sergiyen
dc.contributor.authorPeskov, Maxim V.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T13:15:06Z-
dc.date.available2014-04-13T13:15:06Z-
dc.date.issued2012-11-28en
dc.identifier.citationGrytsyuk S, Peskov MV, Schwingenschlögl U (2012) First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface. Phys Rev B 86. doi:10.1103/PhysRevB.86.174115.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.86.174115en
dc.identifier.urihttp://hdl.handle.net/10754/315789en
dc.description.abstractIn this work we investigate the CoO(111)/Ni(111) interface by first-principles calculations, focusing on its structure and stability. To satisfy the approximate 5:6 ratio of the CoO and Ni lattice constants, we construct a supercell with 5×5 Co (O) and 6×6 Ni atoms per layer in the bulk regions. For the interface Ni layer and the adjacent Ni layer we consider different configurations and study the binding energy. We show for an ideal CoO interface terminated by 5×5 O atoms that the structure is more stable if there are 5×5 Ni atoms next to it instead of 6×6 as in the bulk. In addition, we observe that a transition layer with 31 or 33 Ni atoms located between the interface 5×5 Ni and bulk 6×6 Ni layers (which partially reflects the structures of both these layers) enhances the stability of the CoO/Ni interface. The electronic and magnetic modifications induced by the interface formation are discussed.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.86.174115en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleFirst-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interfaceen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germanyen
dc.contributor.institutionSchool of Physics and CRANN, Trinity College, Dublin 2, Irelanden
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorPeskov, Maximen
kaust.authorSchwingenschlögl, Udoen
kaust.authorGrytsyuk, Sergiyen
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