Role of the electronegativity for the interface properties of non-polar heterostructures

Handle URI:
http://hdl.handle.net/10754/562149
Title:
Role of the electronegativity for the interface properties of non-polar heterostructures
Authors:
Nazir, Safdar; Singh, Nirpendra ( 0000-0001-8043-0403 ) ; Kahaly, M. Upadhyay; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Density 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
European Physical Society
Journal:
EPL
Issue Date:
1-Apr-2012
DOI:
10.1209/0295-5075/98/27007
Type:
Article
ISSN:
02955075
Sponsors:
Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorSingh, Nirpendraen
dc.contributor.authorKahaly, M. Upadhyayen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:45:56Zen
dc.date.available2015-08-03T09:45:56Zen
dc.date.issued2012-04-01en
dc.identifier.issn02955075en
dc.identifier.doi10.1209/0295-5075/98/27007en
dc.identifier.urihttp://hdl.handle.net/10754/562149en
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.en
dc.description.sponsorshipFruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.en
dc.publisherEuropean Physical Societyen
dc.titleRole of the electronegativity for the interface properties of non-polar heterostructuresen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalEPLen
kaust.authorNazir, Safdaren
kaust.authorSingh, Nirpendraen
kaust.authorKahaly, M. Upadhyayen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.