J dependence in the LSDA plus U treatment of noncollinear magnets

[en] We re-examine the commonly used density-functional theory plus Hubbard U (DFT+U) method for the case of noncollinear magnets. While many studies neglect to explicitly include the exchange-correction parameter J, or consider its exact value to be unimportant, here we show that in the case of noncollinear magnetism calculations the J parameter can strongly affect the magnetic ground state. We illustrate the strong J dependence of magnetic canting and magnetocrystalline anisotropy by calculating trends in the magnetic lithium orthophosphate family LiMPO(4) (M=Fe and Ni) and difluorite family MF(2) (M=Mn, Fe, Co, and Ni). Our results can be readily understood by expanding the usual DFT+U equations within the spinor scheme, in which the J parameter acts directly on the off-diagonal components which determine the spin canting.

Disciplines :

Physics

Author, co-author :

Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Spaldin, Nicola

Language :

English

Title :

J dependence in the LSDA plus U treatment of noncollinear magnets

Publication date :

2010

Journal title :

Physical Review. B, Condensed Matter and Materials Physics

ISSN :

1098-0121

eISSN :

1550-235X

Publisher :

American Physical Society, Woodbury, United States - New York

Volume :

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 12 December 2012

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