Magnetism of sodium superoxide / Solovyev I. V.,Pchelkina Z. V.,Mazurenko V. V. // CRYSTENGCOMM. - 2014. - V. 16, l. 4. - P. 522-531.

ISSN/EISSN:

1466-8033 / нет данных

Type:

Article

Abstract:

By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show that NaO2 exhibits a rich variety of magnetic properties, which are controlled by the relative alignment of the superoxide molecules as well as the state of partially filled anti-bonding molecular pi(g)-orbitals. The orbital degeneracy and disorder in the high-temperature pyrite phase gives rise to weak isotropic antiferromagnetic (AFM) interactions between the molecules. The transition to the low-temperature marcasite phase lifts the degeneracy, leading to the orbital order and formation of quasi-one-dimensional AFM spin chains. Both tendencies are consistent with the behavior of experimental magnetic susceptibility data. Furthermore, we evaluate the magnetic transition temperature and type of the long-range magnetic order in the marcasite phase. We argue that this magnetic order depends on the behavior of weak isotropic as well as anisotropic and Dzyaloshinskii-Moriya exchange interactions between the molecules. Finally, we predict the existence of a multiferroic phase, where the inversion symmetry is broken by the long-range magnetic order, giving rise to substantial ferroelectric polarization.

Author keywords:

WEAK FERROMAGNETISM; PHASE-TRANSITIONS; ORBITAL PHYSICS; HYPEROXIDES; SYSTEMS; MAGNETOGYRATION; DYNAMICS; CHAINS

DOI:

10.1039/c3ce41349g

Web of Science ID:

ISI:000328551400003

Соавторы в МНС:

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Другие поля

Поле	Значение
Publisher	ROYAL SOC CHEMISTRY
Address	THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Language	English
Keywords-Plus	WEAK FERROMAGNETISM; PHASE-TRANSITIONS; ORBITAL PHYSICS; HYPEROXIDES; SYSTEMS; MAGNETOGYRATION; DYNAMICS; CHAINS
Research-Areas	Chemistry; Crystallography
Web-of-Science-Categories	Chemistry, Multidisciplinary; Crystallography
Author-Email	SOLOVYEV.Igor@nims.go.jp
ResearcherID-Numbers	Solovyev, Igor/B-1320-2010 Pchelkina, Zlata/J-8477-2013 Mazurenko, Vladimir/P-9241-2017
ORCID-Numbers	Solovyev, Igor/0000-0002-2010-9877 Pchelkina, Zlata/0000-0002-5588-9009
Funding-Acknowledgement	Ministry of Education and Science of Russia {[}N 14.A18.21.0889]; {[}RFFI-12-02-31331]
Funding-Text	We thank A. A. Katanin and S. V. Streltsov for helpful discussions. This work is partly supported by the grant of the Ministry of Education and Science of Russia N 14.A18.21.0889. The work of Z. V. P. is partly supported by the grant RFFI-12-02-31331.
Number-of-Cited-References	47
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	33
Journal-ISO	Crystengcomm
Doc-Delivery-Number	273QO