首页|Cu9O2(SeO3)(4)Cl-6 revisited: Crystal structure, Raman scattering and first-principles calculations
Cu9O2(SeO3)(4)Cl-6 revisited: Crystal structure, Raman scattering and first-principles calculations
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NSTL
Elsevier
Chloromenite, Cu9O2(SeO3)(4)Cl-6, is the product of volcanic activity. To conduct various physical studies both natural and synthetic samples of chloromenite were used which resulted in a long-standing controversy regarding its crystal structure. We carried out the temperature dependent single crystal X-ray diffraction study in the range 100 - 370 K and established that the reflection conditions are consistent with a primitive monoclinic cell with the only possible P2(1)/n space group. Raman scattering evidences a complex interplay of crystal lattice and spin degrees of freedom. The observation of a sequence of short range fluctuation effects points to the existence of competing interactions or nearly degenerate energy scales. To gain microscopic understanding of the magnetic properties of Cu9O2(SeO3)(4)Cl-6 the first principles density functional theory calculations have been performed. Basing on the new data on magnetization and the hierarchy of exchange interaction parameters a model of Cu9O2(SeO3)(4)Cl-6 magnetic structure is suggested. (C) 2021 Elsevier B.V. All rights reserved.
NSTL
Elsevier
