Role of the electronegativity for the interface properties of non-polar heterostructures
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-04-30Online Publication Date
2012-04-30Print Publication Date
2012-04-01Permanent link to this record
http://hdl.handle.net/10754/562149
Metadata
Show full item recordAbstract
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.Sponsors
Fruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.Publisher
IOP PublishingJournal
EPL (Europhysics Letters)ae974a485f413a2113503eed53cd6c53
10.1209/0295-5075/98/27007