Universität zu Köln

Yang, Ke, Khomskii, D., I and Wu, Hua ORCID: 0000-0003-1280-202X (2018). Unusual layered order and charge disproportionation in the double-perovskite compound Ca2FeMnO6. Phys. Rev. B, 98 (8). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

While double perovskites A(2)BB'O-6, if ordered, usually form a rock-salt-type structure with a checkerboard B-B' ordering, it is surprising that Ca2FeMnO6 has alternate FeO2 and MnO2 layers in its perovskite structure. Here, by using density functional calculations, we demonstrate that this unusual layered ordering facilitates, and is largely helped by, the Fe3+-Fe5+ charge disproportionation (CD) of the formal Fe4+ ions, which would otherwise be frustrated in the common rock-salt structure. To further verify the important role of the CD for stabilization of this layered ordering, we carry out a comparative study for the isostructural Ca2TiMnO6 which has a simple Ti4+-Mn4+ state free of the CD. Our calculations indicate that Ca2TiMnO6 instead prefers the standard rock-salt structure to the layered one. Thus our study shows a nontrivial interplay between the CD and the type of ion ordering and proves that the CD is strongly involved in stabilizing the unusual layered order of Ca2FeMnO6.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Yang, Ke UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D., I UNSPECIFIED UNSPECIFIED UNSPECIFIED Wu, Hua UNSPECIFIED orcid.org/0000-0003-1280-202X UNSPECIFIED
URN:	urn:nbn:de:hbz:38-176632
DOI:	10.1103/PhysRevB.98.085105
Journal or Publication Title:	Phys. Rev. B
Volume:	98
Number:	8
Date:	2018
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2469-9969
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRONIC-STRUCTURE; TRANSITION; OXIDES; FE4+ Multiple languages Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/17663