Novel magneto-electric multiferroics from first-principles calculations

Julien Varignon; Nicholas C. Bristowe; Éric Bousquet; Philippe Ghosez

doi:10.1016/j.crhy.2015.01.011

Novel magneto-electric multiferroics from first-principles calculations
[Nouveaux matériaux multiferroïques à partir de calculs de premiers principes]

Julien Varignon ¹ ; Nicholas C. Bristowe ¹ ; Éric Bousquet ¹ ; Philippe Ghosez ¹

¹ Theoretical Materials Physics, Université de Liège (B5), B-4000 Liège, Belgique

Comptes Rendus. Physique, Volume 16 (2015) no. 2, pp. 153-167.

Résumé
Abstract

L'intérêt pour les calculs ab initio dans la communauté des multiferroïques n'a cessé de croître au cours de la dernière décennie. Ces calculs étaient initialement considérés comme un support efficace pour expliquer les comportements observés expérimentalement, mais la tendance a évolué et, actuellement, les calculs réalisés dans le cadre de la théorie de la fonctionnelle de la densité apparaissent aussi comme un outil prédictif incontournable permettant d'identifier de nouvelles voies pour parvenir au multiferroïsme et créer de nouveaux matériaux magnéto-électriques. Ce chapitre vise à présenter quelques avancées clefs dans le domaine des multiferroïques, auxquelles les méthodes ab initio ont conbribué de manière significative. Les développements théoriques essentiels ayant permis ces avancées sont aussi brièvement discutés.

Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved and, nowadays, density functional theory calculations have become also an essential predicting tool for identifying original rules to achieve multiferroism and design new magneto-electric compounds. This chapter aims at highlighting the key advances in the field of multiferroics, to which first-principles methods have contributed significantly. The essential theoretical developments that made this research possible are also briefly presented.

Publié le : 2015-02-11

DOI : 10.1016/j.crhy.2015.01.011

Keywords: DFT, Multiferroics, Magnetism
Mot clés : DFT, Multiferroïques, Magnétisme

Affiliations des auteurs :

Julien Varignon ¹ ; Nicholas C. Bristowe ¹ ; Éric Bousquet ¹ ; Philippe Ghosez ¹

¹ Theoretical Materials Physics, Université de Liège (B5), B-4000 Liège, Belgique

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     pages = {153--167},
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Julien Varignon; Nicholas C. Bristowe; Éric Bousquet; Philippe Ghosez. Novel magneto-electric multiferroics from first-principles calculations. Comptes Rendus. Physique, Volume 16 (2015) no. 2, pp. 153-167. doi : 10.1016/j.crhy.2015.01.011. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2015.01.011/

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