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

Safdar Nazir, Nirpendra Singh, M. Upadhyay Kahaly, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)27007
JournalEPL (Europhysics Letters)
Issue number2
StatePublished - Apr 30 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.

ASJC Scopus subject areas

  • General Physics and Astronomy


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