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How to compute the magneto-electric tensor from ab-initio calculations?

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Abstract

This paper shows how to properly combine different ab-initio methods to determine the magneto-electric tensors. To reach this goal it proposes a thorough analysis of the different aspects of the problem and of the different tools at our disposal. Using this analysis, we proposed a methodology in which each step uses the best state of the art method according to its specificities.

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Authors and Affiliations

  1. Institut Néel - UPR 2940, CNRS, Grenoble, France

    Marie-Bernadette Lepetit

  2. Institut Laue Langevin, Grenoble, France

    Marie-Bernadette Lepetit

Authors
  1. Marie-Bernadette Lepetit
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Correspondence to Marie-Bernadette Lepetit.

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Published as part of the special collection of articles “CHITEL 2015—Torino—Italy”.

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Lepetit, MB. How to compute the magneto-electric tensor from ab-initio calculations?. Theor Chem Acc 135, 91 (2016). https://doi.org/10.1007/s00214-016-1844-6

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  • DOI: https://doi.org/10.1007/s00214-016-1844-6

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