Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface

Handle URI:
http://hdl.handle.net/10754/315775
Title:
Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface
Authors:
Nazir, Safdar; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Singh, Nirpendra ( 0000-0001-8043-0403 )
Abstract:
The electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Nazir S, Singh N, Schwingenschlögl U (2011) Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface. Phys Rev B 83. doi:10.1103/PhysRevB.83.113107.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
29-Mar-2011
DOI:
10.1103/PhysRevB.83.113107
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.83.113107
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorSingh, Nirpendraen
dc.date.accessioned2014-04-13T14:22:29Z-
dc.date.available2014-04-13T14:22:29Z-
dc.date.issued2011-03-29en
dc.identifier.citationNazir S, Singh N, Schwingenschlögl U (2011) Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface. Phys Rev B 83. doi:10.1103/PhysRevB.83.113107.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.83.113107en
dc.identifier.urihttp://hdl.handle.net/10754/315775en
dc.description.abstractThe electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.83.113107en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleCharge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 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.institutionDepartment of Physics, Bilecik University, 11210, Gulumba, Bilecik, Turkeyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorNazir, Safdaren
kaust.authorSingh, Nirpendraen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.