Reference : First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/30983
First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces
English
Junquera, J. [> > > >]
Zimmer, M. [> > > >]
Ordejon, P. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
2003
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
67
155327
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO3 and SrO/SrTiO3 nanosized heterojunctions grown on top of a silicon substrate. The density of states at the junction does not reveal any electronic induced interface states. A dominant perovskite character is found at the interface layer. The tunability of the band offset with the strain conditions imposed by the substrate is studied. Using previously reported theoretical data available for Si/SrO, Si/BaO, SrTiO3/Pt, and BaTiO3/SrRuO3 interfaces we extrapolate the band alignments along two gate stacks of technological interest: Si/SrO/SrTiO3/Pt and Si/BaO/BaTiO3/SrRuO3 heterostructures.
Researchers ; Professionals
http://hdl.handle.net/2268/30983
10.1103/PhysRevB.67.155327

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