First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces

[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.

Disciplines :

Physics

Author, co-author :

Junquera, Javier

Zimmer, Magali

Ordejon, Pablo

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces

Publication date :

2003

Journal title :

Physical Review. B, Condensed Matter and Materials Physics

ISSN :

1098-0121

eISSN :

1550-235X

Publisher :

American Physical Society, Woodbury, United States - New York

Volume :

Pages :

155327

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 02 December 2009

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Scopus citations^®

105

Scopus citations^®
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OpenCitations

114

OpenAlex citations

125

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