Universität zu Köln

Jia, Ting, Zhang, Xiaoli, Liu, Ting, Fan, Fengren, Zeng, Zhi, Li, X. G., Khomskii, D. I. and Wu, Hua ORCID: 0000-0003-1280-202X (2014). Rare case of magnetic Ag3+ ion: Double perovskite Cs2KAgF6. Phys. Rev. B, 89 (24). COLLEGE PK: AMER PHYSICAL SOC. ISSN 1550-235X

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Abstract

Normally 4d or 5d transition metals are in a low-spin state. Here using first-principles calculations, we report on a rare case of a high-spin S = 1 magnetic state for the Ag3+ ion in the double perovskite Cs2KAgF6. We also explored a possibility of a conventional low-spin S = 0 ground state and find an associated tetragonal distortion to be 0.29 angstrom. However, the lattice elastic energy cost and the Hund exchange loss exceed the e(g) crystal-field energy gain, thus making the low-spin tetragonal structure less favorable than the high-spin cubic structure. We conclude that the compact perovskite structure of Cs2KAgF6 is an important factor in stabilizing the unusual high-spin ground state of Ag3+.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Jia, Ting UNSPECIFIED UNSPECIFIED UNSPECIFIED Zhang, Xiaoli UNSPECIFIED UNSPECIFIED UNSPECIFIED Liu, Ting UNSPECIFIED UNSPECIFIED UNSPECIFIED Fan, Fengren UNSPECIFIED UNSPECIFIED UNSPECIFIED Zeng, Zhi UNSPECIFIED UNSPECIFIED UNSPECIFIED Li, X. G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED Wu, Hua UNSPECIFIED orcid.org/0000-0003-1280-202X UNSPECIFIED
URN:	urn:nbn:de:hbz:38-435815
DOI:	10.1103/PhysRevB.89.245117
Journal or Publication Title:	Phys. Rev. B
Volume:	89
Number:	24
Date:	2014
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	1550-235X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language LOW-SPIN TRANSITION; LOCALIZED-ELECTRON; EXCHANGE; SPECTRA; LACOO3; ENERGY; ORDER Multiple languages Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/43581