Reference : Hybrid functional study of prototypical multiferroic bismuth ferrite
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31218
Hybrid functional study of prototypical multiferroic bismuth ferrite
English
Goffinet, Marco mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Hermet, Patrick mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Bilc, Daniel mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2009
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
79
1
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] bismuth compounds ; density functional theory ; energy gap ; exchange interactions (electron) ; ferrites ; lattice constants ; magnetic moments ; multiferroics
[en] We report a systematic comparison of various exchange-correlation functionals for the prediction of the structural, magnetic, electronic, and dynamical (phonons and Born effective charge tensors) properties of bismuth ferrite, a prototypical multiferroic compound. We have not only considered the usual approximations to density-functional theory such as the local-density approximation (LDA), generalized (GGA), and LDA+U, but also hybrid approaches such as B3LYP and B1. The recent B1-WC hybrid functional of Bilc [Phys. Rev. B 77, 165107 (2008)], with the GGA functional of Wu and Cohen and an exact exchange mixing parameter of 0.16, provides very good overall agreement with experiments and can be considered as a valuable alternative to LDA, GGA, and DFT+U for the study of bismuth ferrite. This does not only allow a reliable interpretation of the physical properties of this specific compound but also opens perspectives for further and more predictive first-principles investigations of multiferroic materials.
Researchers ; Professionals
http://hdl.handle.net/2268/31218
10.1103/PhysRevB.79.014403

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