[en] Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high-temperature P63/mmc structure, the compound should exhibit an improper ferroelectric structural phase transition to a P63cm ground state. Combined with its antiferromagnetic properties, 2H-BaMnO3 is therefore expected to be multiferroic at low temperature. The phase transition mechanism in BaMnO3 appears similar to what was reported in YMnO3 in spite of totally different atomic arrangement, cation sizes, and Mn valence state.
Disciplines :
Physics
Author, co-author :
Varignon, Julien ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Improper ferroelectricity and multiferroism in 2H-BaMnO3
Publication date :
2013
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 :
87
Pages :
140403(R)
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer CÉCI : Consortium des Équipements de Calcul Intensif
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In Table I of Ref., Ba and Mn positions were inverted. Then shifting back the z / c coordinates by zMn, we recover atomic position consistent with a nonpolar P63 / m m c phase within the experimental accuracy (i.e., the deviation is extremely small and totally incompatible with the large polarization they report).
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