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Understanding Novel Superconductors with Ab Initio Calculations

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Handbook of Materials Modeling

Abstract

This chapter gives an overview of the progress in the field of computational superconductivity. Following the MgB2 discovery (2001), there has been an impressive acceleration in the development of methods based on density functional theory to compute the critical temperature and other physical properties of actual superconductors from first principles. State-of-the-art ab initio methods have reached predictive accuracy for conventional (phonon-mediated) superconductors, and substantial progress is being made also for unconventional superconductors. The aim of this chapter is to give an overview of the existing computational methods for superconductivity and present selected examples of material discoveries that exemplify the main advancements.

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Notes

  1. 1.

    (This result is generally accepted, although DFT+DMFT studies evidenced a strong renormalization of some phonon modes, due to strong electronic correlations (Mandal et al. 2014) ep coupling has also been suggested to play a primary role in the enhancement of the superconducting Tc in FeSe monolayers grown on SrTiO3 (Huang and Hoffman 2017), although in this case, the modes involved in the pairing belong to the substrate.)

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Acknowledgements

There are many people who, over the years, helped me to shape my view on superconductivity. Many of these encounters turned into friendships, and I am very grateful for that. A special thank goes to my mentors in Rome (Luciano Pietronero, Giovanni Bachelet) and Stuttgart (Jens Kortus and Ole Krogh Andersen), who introduced me to the field of superconductivity and electronic structure, as well as to all my collaborators and students, with whom I had the pleasure to work and argue on many topics. Thanks to José Flores-Livas, Christoph Heil, Renato Gonnelli, Bernhard Keimer, Jun Sung Kim, Rheinhard Kremer, Igor Mazin, Paolo Postorino, Gianni Profeta, and Antonio Sanna for the many discussions and projects we shared over the years.

I would never have completed this chapter without the help of my current office neighbor, Paolo Dore, who inquired about the status of the project almost every day, and of Luca de’ Medici, Christoph Heil, Antonio Sanna, and Alessandro Toschi, who gave me suggestion on parts of the manuscript at different stages. Finally, I would like to dedicate this work to the memory of two very special people, Sandro Massidda and Ove Jepsen, whom I will always remember for their kindness, culture, and enthusiasm for physics. I miss them both.

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  1. Dipartimento di Fisica, Sapienza Università di Roma, Roma, Italy

    Lilia Boeri

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  1. Lilia Boeri
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  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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  1. Institute of Physics, Swiss Federal Institute of Technology - Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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Boeri, L. (2018). Understanding Novel Superconductors with Ab Initio Calculations. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_21-1

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