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Licensed Unlicensed Requires Authentication Published by De Gruyter October 31, 2019

Magneto-electric multiferroics: designing new materials from first-principles calculations

Julien Varignon EMAIL logo , Nicholas C. Bristowe , Eric Bousquet and Philippe Ghosez
From the journal Physical Sciences Reviews


In parallel with the revival of interest for magneto-electric multiferroic materials in the beginning of the century, first-principles simulations have grown incredibly in efficiency during the last two decades. Density functional theory calculations, in particular, have so become a must-have tool for physicists and chemists in the multiferroic community. While these calculations were originally used to support and explain experimental behaviour, their interest has progressively moved to the design of novel magneto-electric multiferroic materials. In this article, we mainly focus on oxide perovskites, an important class of multifunctional material, and review some significant advances to which contributed first-principles calculations. We also briefly introduce the various theoretical developments that were at the core of all these advances.


Ph.G acknowledges support from the F.R.S.-FNRS PDR project HiT4FiT, the ARC project AIMED and the ERA.NET project SIOX.


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Published Online: 2019-10-31

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