Details
| Original language | English |
|---|---|
| Article number | 162291 |
| Journal | Journal of alloys and compounds |
| Volume | 894 |
| Early online date | 12 Oct 2021 |
| Publication status | Published - 15 Feb 2022 |
| Externally published | Yes |
Abstract
Chloromenite, Cu9O2(SeO3)4Cl6, 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 P21/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)4Cl6 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)4Cl6 magnetic structure is suggested.
Keywords
- Chloromenite, Crystal structure, First principles calculations, Raman Scattering
ASJC Scopus subject areas
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
- Materials Science(all)
- Metals and Alloys
- Materials Science(all)
- Materials Chemistry
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In: Journal of alloys and compounds, Vol. 894, 162291, 15.02.2022.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Cu9O2(SeO3)4Cl6 revisited: Crystal structure, Raman scattering and first-principles calculations
AU - Denisova, K.
AU - Lemmens, P.
AU - Wulferding, D.
AU - Berdonosov, P.
AU - Dolgikh, V.
AU - Murtazoev, A.
AU - Kozlyakova, E.
AU - Maximova, O.
AU - Vasiliev, A.
AU - Shchetinin, I.
AU - Dolgushin, F.
AU - Iqbal, A.
AU - Rahaman, B.
AU - Saha-Dasgupta, T.
N1 - Funding Information: This work has been supported by Megagrant program P220 of the Government of Russian Federation , project 075-15-2021-604 . KD acknowledges support by Russian Science Foundation grant 19-42-02010 . PL acknowledges support by DFG Excellence Cluster QuantumFrontiers , EXC 2123, as well as by DFG Le967/16-1 . TSD acknowledges support by J.C.Bose National Fellowship , grant JCB/2020/000004 . The single crystal X-ray study was carried out using sharedexperimental facilities of the IGIC RAS within the framework of the State assignment.
PY - 2022/2/15
Y1 - 2022/2/15
N2 - Chloromenite, Cu9O2(SeO3)4Cl6, 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 P21/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)4Cl6 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)4Cl6 magnetic structure is suggested.
AB - Chloromenite, Cu9O2(SeO3)4Cl6, 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 P21/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)4Cl6 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)4Cl6 magnetic structure is suggested.
KW - Chloromenite
KW - Crystal structure
KW - First principles calculations
KW - Raman Scattering
UR - http://www.scopus.com/inward/record.url?scp=85117813164&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2021.162291
DO - 10.1016/j.jallcom.2021.162291
M3 - Article
AN - SCOPUS:85117813164
VL - 894
JO - Journal of alloys and compounds
JF - Journal of alloys and compounds
SN - 0925-8388
M1 - 162291
ER -