Role of the electronegativity for the interface properties of non-polar heterostructures
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2012-04-30
Print Publication Date2012-04-01
Permanent link to this recordhttp://hdl.handle.net/10754/562149
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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.
SponsorsFruitful discussions with H. ALSHAREEF and support by the KAUST supercomputing laboratory are gratefully acknowledged.
JournalEPL (Europhysics Letters)