Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102494
Title: Magnetism of sodium superoxide
Authors: Solovyev, I. V.
Pchelkina, Z. V.
Mazurenko, V. V.
Issue Date: 2014
Citation: Solovyev I. V. Magnetism of sodium superoxide / I. V. Solovyev, Z. V. Pchelkina, V. V. Mazurenko. — DOI 10.1039/c3ce41349g // CrystEngComm. — 2014. — Vol. 16. — Iss. 4. — P. 522-531.
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 antibonding molecular πg-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. © 2014 The Royal Society of Chemistry.
URI: http://hdl.handle.net/10995/102494
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84890835864
PURE ID: 292873
d352892e-0297-4c01-8ddf-768bb032f76c
ISSN: 14668033
DOI: 10.1039/c3ce41349g
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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