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Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces

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Atomistic Aspects of Epitaxial Growth

Part of the book series: NATO Science Series ((NAII,volume 65))

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Abstract

The epitaxial growth of perovskite-type oxides on silicon offers a wide range of technological applications. Experimentally, this has been achieved by taking advantage of the lattice matching between ATiO3 and AO, and between AO and Si (A = Ba, Sr). Here, we report ab initio pseudopotential density functional calculations on the structural and electronic properties of the perovskite/alkaline-earth metal-oxide interfaces. A full relaxation of the coordinates was allowed and the subsequent pattern of dipoles at the interface was found. The valence and conduction band offsets were analyzed using a macroscopic averaging technique, and the potential barrier across the interface was obtained.

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Authors and Affiliations

  1. Departamento de Física de la Materia Condensada, C-III Universidad Autónoma, 28049, Madrid, Spain

    J. Junquera

  2. Institut de Ciència de Materials de Barcelona (CSIC), Campus de la U.A.B. E-08193 Bellaterra, Barcelona, Spain

    P. Ordejón

Authors
  1. J. Junquera
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  2. P. Ordejón
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Editor information

Editors and Affiliations

  1. Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic

    Miroslav Kotrla

  2. Physics Department, Solid State Division, University of Ioannina, Ioannina, Greece

    Nicolas I. Papanicolaou

  3. The Blackett Laboratory, Imperial College, London, UK

    Dimitri D. Vvedensky

  4. Department of Physics, Florida Atlantic University, Boca Raton, Florida, USA

    Luc T. Wille

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© 2002 Springer Science+Business Media Dordrecht

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Junquera, J., Ordejón, P. (2002). Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces. In: Kotrla, M., Papanicolaou, N.I., Vvedensky, D.D., Wille, L.T. (eds) Atomistic Aspects of Epitaxial Growth. NATO Science Series, vol 65. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0391-9_44

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  • DOI: https://doi.org/10.1007/978-94-010-0391-9_44

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-1-4020-0675-3

  • Online ISBN: 978-94-010-0391-9

  • eBook Packages: Springer Book Archive

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