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Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces

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Oxide Materials at the Two-Dimensional Limit

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 234))

Abstract

An overview is given of methods for the computational prediction of the atomistic and electronic structures of nanoscale oxide interfaces. Global optimization approaches for structure prediction, together with total energy and electronic structure methods are reviewed and discussed. Our aim is to furnish conceptual instruments to select the optimal (i.e., the most accurate and least costly) method for treating a given system, and to understand the potentialities and limitations of current approaches. Theoretical modeling of the structural, catalytic, mechanical, optical and magnetic properties of nanoscale oxides is also briefly described. Finally, an outlook on extending computational and experimental investigation from crystalline-like to amorphous oxide ultrathin layers and the challenges to be faced when dealing with these more complex systems is presented. Final remarks conclude the chapter.

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Acknowledgments

A.F. would like to acknowledge CECAM and Psi-k for financial and logistic support in the organization of the CECAM workshop “Emergent structural and electronic phenomena at interfaces of nanoscale oxides” (www.cecam.org/workshop-1145.html), in which some of the ideas here described were presented and discussed. The workshop co-organizers: Henrik Groenbeck, Jacek Goniakowski and Alex Shluger (two of whom are also contributors to this book), are gratefully acknowledged for many interesting discussions, as well as all the workshop participants (some of whom are also contributors to this book). S.V. would like to thank Dr. Jeffrey Elam for the ALD synthesis of the oxide films and characterization of the film thickness by circular dichroism, and Drs. Byeongdu Lee, Sönke Seifert and Randall Winans for their participation in GISAXS characterization of the films. S.V. acknowledged the support by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, division of Materials Sciences and Engineering under Contract No. DE-AC-02-06CH11357. The GISAXS experiments were carried out at the 12-ID-C beam line of the Advanced Photon Source of Argonne National Laboratory. The use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE), Office of Science by Argonne National Laboratory was supported by the U.S. Department of Energy (DOE), under contract No. DE-AC-02-06CH11357.

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Authors and Affiliations

  1. CNR IPCF, Consiglio Nazionale Delle Ricerche, Via G. Moruzzi 1, 56124, Pisa, Italy

    Giovanni Barcaro

  2. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, SP, Brazil

    Fabio Ribeiro Negreiros

  3. Department of Physics, Durham University, South Road, Durham, DH1 3LE, UK

    Iorwerth Owain Thomas

  4. Materials Science Division and Center for Nanoscale Materials, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL, 60439, USA

    Stefan Vajda

  5. Department of Chemical and Environmental Engineering, Yale University, 9 Hillhouse Avenue, New Haven, CT, 06520, USA

    Stefan Vajda

  6. Institute for Molecular Engineering (IME), The University of Chicago, 5801 South Ellis Avenue, Chicago, IL, 60637, USA

    Stefan Vajda

  7. CNR-ICCOM, Consiglio Nazionale Delle Ricerche, Via G. Moruzzi 1, 56124, Pisa, Italy

    Luca Sementa & Alessandro Fortunelli

Authors
  1. Giovanni Barcaro
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  2. Luca Sementa
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  3. Fabio Ribeiro Negreiros
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  4. Iorwerth Owain Thomas
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  5. Stefan Vajda
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  6. Alessandro Fortunelli
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Correspondence to Alessandro Fortunelli .

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Editors and Affiliations

  1. Institute of Physics, Karl-Franzens University, Graz, Austria

    Falko P. Netzer

  2. ICCOM, National Research Council, Pisa, Italy

    Alessandro Fortunelli

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© 2016 Springer International Publishing Switzerland

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Barcaro, G., Sementa, L., Negreiros, F.R., Thomas, I.O., Vajda, S., Fortunelli, A. (2016). Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces. In: Netzer, F., Fortunelli, A. (eds) Oxide Materials at the Two-Dimensional Limit. Springer Series in Materials Science, vol 234. Springer, Cham. https://doi.org/10.1007/978-3-319-28332-6_2

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