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.
Mot clés : DFT, Multiferroïques, Magnétisme
Julien Varignon 1 ; Nicholas C. Bristowe 1 ; Éric Bousquet 1 ; Philippe Ghosez 1
@article{CRPHYS_2015__16_2_153_0, author = {Julien Varignon and Nicholas C. Bristowe and \'Eric Bousquet and Philippe Ghosez}, title = {Novel magneto-electric multiferroics from first-principles calculations}, journal = {Comptes Rendus. Physique}, pages = {153--167}, publisher = {Elsevier}, volume = {16}, number = {2}, year = {2015}, doi = {10.1016/j.crhy.2015.01.011}, language = {en}, }
TY - JOUR AU - Julien Varignon AU - Nicholas C. Bristowe AU - Éric Bousquet AU - Philippe Ghosez TI - Novel magneto-electric multiferroics from first-principles calculations JO - Comptes Rendus. Physique PY - 2015 SP - 153 EP - 167 VL - 16 IS - 2 PB - Elsevier DO - 10.1016/j.crhy.2015.01.011 LA - en ID - CRPHYS_2015__16_2_153_0 ER -
%0 Journal Article %A Julien Varignon %A Nicholas C. Bristowe %A Éric Bousquet %A Philippe Ghosez %T Novel magneto-electric multiferroics from first-principles calculations %J Comptes Rendus. Physique %D 2015 %P 153-167 %V 16 %N 2 %I Elsevier %R 10.1016/j.crhy.2015.01.011 %G en %F CRPHYS_2015__16_2_153_0
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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