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Ab Initio Simulations of Semiconductor Surfaces and Interfaces

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Springer Handbook of Surface Science

Part of the book series: Springer Handbooks ((SHB))

Abstract

Calculations of the electronic properties of solids and surfaces span years of research activity and have produced an enormous amount of publications over the last decades. However, only recently have quantum simulations reached the degree of accuracy to be predictable against experimental data, and this is particularly true for systems with reduced periodicity, such as surfaces, interfaces, and nanostructures. In this review, we present a survey about the characterization of low-dimensional semiconductor-based systems by ab initio density functional methods and compare them with the experimental data available.

Several computational issues afflict the description of the different systems; we will not enter into the details of the theoretical approach and of the very many refinements, which cover a broad chapter by themselves. Rather, a discriminating analysis of the single computational protocols to describe and complement specific experimental problems is presented. Prototypical examples that can be considered as templates for the specific problem, with particular emphasis on surface and interface effects, will be addressed.

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Authors and Affiliations

  1. Centro NANO-S3, CNR-Istituto Nanoscienze, Modena, Italy

    Arrigo Calzolari, Giancarlo Cicero & Alessandra Catellani

  2. Dipt. di Scienza Applicata e Tecnologia, Politecnico di Torino, Torino, Italy

    Giancarlo Cicero

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  1. Arrigo Calzolari
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  2. Giancarlo Cicero
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  3. Alessandra Catellani
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Correspondence to Alessandra Catellani .

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  1. Dipt. di Fisica, Università di Genova, Genova, Italy

    Mario Rocca

  2. Department of Physics, University of Central Florida, Orlando, FL, USA

    Talat S. Rahman

  3. Dipt. di Fisica, Università di Genova and IMEM-CNR Unità di Genova, Genova, Italy

    Luca Vattuone

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Calzolari, A., Cicero, G., Catellani, A. (2020). Ab Initio Simulations of Semiconductor Surfaces and Interfaces. In: Rocca, M., Rahman, T.S., Vattuone, L. (eds) Springer Handbook of Surface Science. Springer Handbooks. Springer, Cham. https://doi.org/10.1007/978-3-030-46906-1_5

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