Universität zu Köln

Streltsov, S. V., Huang, D. -J., Solovyev, I. V. and Khomskii, D. I. (2019). Ordering of Fe and Zn Ions and the Magnetic Properties of FeZnMo3O8. Jetp Lett., 109 (12). S. 786 - 790. NEW YORK: MAIK NAUKA/INTERPERIODICA/SPRINGER. ISSN 1090-6487

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Abstract

In the present paper, the electronic, magnetic, and structural properties of a novel system FeZnMo3O8 with a polar crystal structure are investigated using GGA + U (Generalized gradient approximation taking into account Coulomb correlations) calculations. It is shown that Fe ions preferably occupy octahedral and Zn ions tetrahedral positions. This structural feature is caused by different ionic radii of these ions and not by the exchange coupling. The calculated exchange constants naturally explain magnetic structure observed in this material.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Streltsov, S. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Huang, D. -J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Solovyev, I. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-138377
DOI:	10.1134/S0021364019120026
Journal or Publication Title:	Jetp Lett.
Volume:	109
Number:	12
Page Range:	S. 786 - 790
Date:	2019
Publisher:	MAIK NAUKA/INTERPERIODICA/SPRINGER
Place of Publication:	NEW YORK
ISSN:	1090-6487
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Physics, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/13837