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Noncollinear magnetism in post‐perovskites from first principles: Comparison between CaRhO 3 and NaNiF 3
Author(s) -
GarciaCastro A. C.,
Romero A. H.,
Bousquet E.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451400
Subject(s) - spin canting , antiferromagnetism , magnetism , condensed matter physics , ferromagnetism , ground state , anisotropy , magnetic structure , magnetic anisotropy , chemistry , physics , magnetization , magnetic field , atomic physics , quantum mechanics
Based on first‐principles calculations, we study the noncollinear magnetism in the post‐perovskites (pPv) phase of NaNiF3 and CaRhO3 crystals. We find that the magnetic canting is one of the most promising properties of pPv systems, which is allowed by symmetry in all the pPv crystals ABX 3 with a magnetically active B ‐site. In the pPv phase of NaNiF3 , which has a C z antiferromagnetic ground state with a F y ferromagnetic canting, we obtain a magnetic canting amplitude of about 0.1 μ B atom− 1 , which is much larger than in the one obtained in CaRhO3 (canting amplitude of 0.04 μ B ). We also computed the exchange constants ( J ij ), the single‐ion anisotropy (SIA) parameters and the anti‐symmetric magnetic coupling described by the Dzyaloshinsky–Moriya (DM) interaction in order to scrutinize the origin of the magnetic canting. We find that the canting in NaNiF3 is mainly due to the DM interaction, while in CaRhO3 , both DM and SIA contribute to the magnetic canting. Our calculations thus confirm the noncollinear magnetic ground‐state solution experimentally observed in both compounds and the calculated magnetic exchange interactions also confirm the quasi‐2D magnetic behavior reported in pPv.