Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102159
Title: Antiferroelectric instability in the kagome francisites Cu3 Bi(SeO3)2 O2X (X = Cl, Br)
Authors: Prishchenko, D. A.
Tsirlin, A. A.
Tsurkan, V.
Loidl, A.
Jesche, A.
Mazurenko, V. G.
Issue Date: 2017
Publisher: American Physical Society
Citation: Antiferroelectric instability in the kagome francisites Cu3 Bi(SeO3)2 O2X (X = Cl, Br) / D. A. Prishchenko, A. A. Tsirlin, V. Tsurkan, et al. — DOI 10.1103/PhysRevB.95.064102 // Physical Review B. — 2017. — Vol. 95. — Iss. 6. — 064102.
Abstract: Density-functional calculations of lattice dynamics and high-resolution synchrotron powder diffraction uncover antiferroelectric distortion in the kagome francisite Cu3Bi(SeO3)2O2Cl below 115 K. Its Br-containing analog is stable in the room-temperature crystal structure down to at least 10 K, although the Br compound is on the verge of a similar antiferroelectric instability and reveals local displacements of Cu and Br atoms. The I-containing compound is stable in its room-temperature structure according to density-functional calculations. We show that the distortion involves cooperative displacements of Cu and Cl atoms, and originates from the optimization of interatomic distances for weakly bonded halogen atoms. The distortion introduces a tangible deformation of the kagome spin lattice and may be responsible for the reduced net magnetization of the Cl compound compared to the Br one. The polar structure of Cu3Bi(SeO3)2O2Cl is only slightly higher in energy than the nonpolar antiferroelectric structure, but no convincing evidence of its formation could be obtained. © 2017 American Physical Society.
URI: http://hdl.handle.net/10995/102159
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85013127762
PURE ID: 1617929
a718206c-012c-4481-833b-035f6d784d97
ISSN: 24699950
DOI: 10.1103/PhysRevB.95.064102
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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