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.
Original language | English (US) |
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Pages (from-to) | 27007 |
Journal | EPL (Europhysics Letters) |
Volume | 98 |
Issue number | 2 |
DOIs | |
State | Published - Apr 30 2012 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.
ASJC Scopus subject areas
- General Physics and Astronomy