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Predictive Engineering of Semiconductor-Oxide Interfaces

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Integration of Functional Oxides with Semiconductors

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Abstract

In this chapter, we provide the reader with the basic concepts of density functional theory and first principles calculations, at the minimum level needed to provide the reader with the necessary vocabulary. The modern electronic structure theory of materials is based on density functional theory introduced by Walter Kohn and co-workers in the mid- 1960s. The theory formulates the many-body problem of interacting electrons and ions in terms of a single variable, namely the electron density. We discuss some key aspects of density functional theory using the local density approximation including calculations of band alignment, dielectric constants, and phonons. We also briefly describe some “beyond DFT” methods that are necessary for describing highly correlated systems such as for example, many magnetic oxides.

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Authors and Affiliations

  1. Department of Physics, The University of Texas at Austin, Austin, TX, USA

    Alexander A. Demkov & Agham B. Posadas

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  1. Alexander A. Demkov
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  2. Agham B. Posadas
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Demkov, A.A., Posadas, A.B. (2014). Predictive Engineering of Semiconductor-Oxide Interfaces. In: Integration of Functional Oxides with Semiconductors. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-9320-4_3

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  • DOI: https://doi.org/10.1007/978-1-4614-9320-4_3

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  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4614-9319-8

  • Online ISBN: 978-1-4614-9320-4

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