Antiferroelectric instability in the kagome francisites Cu-3 Bi(SeO3)(2) O2X (X = Cl, Br) / Prishchenko Danil A.,Tsirlin Alexander A.,Tsurkan Vladimir,Loidl Alois,Jesche Anton,Mazurenko Vladimir G. // PHYSICAL REVIEW B. - 2017. - V. 95, l. 6.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

Density-functional calculations of lattice dynamics and high-resolution synchrotron powder diffraction uncover antiferroelectric distortion in the kagome francisite Cu3Bi(SeO3)(2)O2Cl 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)(2)O2Cl is only slightly higher in energy than the nonpolar antiferroelectric structure, but no convincing evidence of its formation could be obtained.

Author keywords:

TOTAL-ENERGY CALCULATIONS; LIQUID GROUND-STATE; WAVE BASIS-SET; HEISENBERG-ANTIFERROMAGNET

DOI:

10.1103/PhysRevB.95.064102

Web of Science ID:

ISI:000393499200003

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	FEB 7
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	064102
EISSN	2469-9969
Keywords-Plus	TOTAL-ENERGY CALCULATIONS; LIQUID GROUND-STATE; WAVE BASIS-SET; HEISENBERG-ANTIFERROMAGNET
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	altsirlin@gmail.com
ResearcherID-Numbers	Loidl, Alois/L-8199-2015
ORCID-Numbers	Loidl, Alois/0000-0002-5579-0746
Funding-Acknowledgement	Supercomputing Center of Lomonosov Moscow State University; Russian Science Foundation {[}14-12-00306]; Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation; DFG via the Transregional Research Collaboration {[}TRR 80]; SNF SCOPES Project {[}IZ73Z0 152734/1]; Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) {[}JE 748/1]
Funding-Text	A.T. is grateful to Oksana Zaharko, Ioannis Rousochatzakis, and Johannes Richter for fruitful discussions. We acknowledge Carlotta Giacobbe for herwork as the ESRF local contact and Valery Verchenko and Darya Nasonova for their support during the synchrotron measurement. The provision of the ESRF beam time at ID22 is kindly acknowledged. This study was supported by the Supercomputing Center of Lomonosov Moscow State University {[}35]. The work of D.P. and V.M. was supported by the grant program of the Russian Science Foundation Grant No. 14-12-00306. A.T. was supported by Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. The work in Augsburg was partly supported by the DFG via the Transregional Research Collaboration TRR 80: From Electronic Correlations to Functionality (Augsburg/Munich/Stuttgart) and SNF SCOPES Project No. IZ73Z0 152734/1. A.J. was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), Grant No. JE 748/1.
Number-of-Cited-References	32
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	11
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	EJ8TN