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dc.contributor.authorNazir, Safdar
dc.contributor.authorSingh, Nirpendra
dc.contributor.authorKahaly, M. Upadhyay
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:45:56Z
dc.date.available2015-08-03T09:45:56Z
dc.date.issued2012-04-30
dc.identifier.issn02955075
dc.identifier.doi10.1209/0295-5075/98/27007
dc.identifier.urihttp://hdl.handle.net/10754/562149
dc.description.abstractDensity functional theory is used to investigate the interfaces in the non-polar ATiO 3/SrTiO 3 (A=Pb, Ca, Ba) heterostructures. All TiO 2-terminated interfaces show an insulating behavior. By reduction of the O content in the AO, SrO, and TiO 2 layers, metallic interface states develop, due to the occupation of the Ti 3d orbitals. For PbTiO 3/SrTiO 3, the Pb 6p states cross the Fermi energy. O vacancy formation energies depend strictly on the electronegativity and the effective volume of the A ion, while the main characteristics of the interface electronic states are maintained. © Europhysics Letters Association, 2012.
dc.description.sponsorshipFruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.
dc.publisherIOP Publishing
dc.titleRole of the electronegativity for the interface properties of non-polar heterostructures
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalEPL (Europhysics Letters)
kaust.personNazir, Safdar
kaust.personSingh, Nirpendra
kaust.personKahaly, M. Upadhyay
kaust.personSchwingenschlögl, Udo
dc.date.published-online2012-04-30
dc.date.published-print2012-04-01


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