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Title: The crystal structure, chemical bonding, and magnetic properties of the intercalation compounds CrxZrTe2 (x = 0–0.3)
Authors: Shkvarin, A. S.
Titov, A. A.
Merentsov, A. I.
Shkvarina, E. G.
Postnikov, M. S.
Píš, I.
Nappini, S.
Agzamova, P. A.
Volegov, A. S.
Titov, A. N.
Issue Date: 2021
Publisher: Elsevier Ltd
Citation: The crystal structure, chemical bonding, and magnetic properties of the intercalation compounds CrxZrTe2 (x = 0–0.3) / A. S. Shkvarin, A. A. Titov, A. I. Merentsov, et al. — DOI 10.1016/j.mseb.2021.115218 // Materials Science and Engineering B: Solid-State Materials for Advanced Technology. — 2021. — Vol. 270. — 115218.
Abstract: New intercalation compounds CrxZrTe2 were synthesized in the Cr concentration range of x = 0–0.3. A thorough study of the crystal and electronic structure has been performed. It was found that there is competition in the distribution of the Cr atoms over the octa- and tetrahedral sites in the van der Waals gap, depending on the Cr content. The ordering of the Cr atoms was found at x ≥ 0.25; at the same time, the lattice symmetry decreases from trigonal P-3m1 to monoclinic F2/m. This ordering stabilizes the octahedral coordination of the Cr atoms by Te atoms. The analysis of the experimental data on the electronic structure and DOS calculations showed that the Cr 3d states are spin-split. However, these Cr states are still overlapped by non-spin-split Zr and Te states. © 2021 Elsevier B.V.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85107042116
PURE ID: 22101664
ISSN: 9215107
DOI: 10.1016/j.mseb.2021.115218
metadata.dc.description.sponsorship: The research was carried out within the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5, theme “Spin” No. AAAA-A18-118020290104-2 and theme “Quantum” No. AAAA-A18-118020190095-4) and with partial financial support of the RFBR (project 20-03-00275). This work has been done using facilities of the Shared Service Centre “Ural-M”, Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences. The sample synthesis were performed within the RSF grant (project No.17-73-10219). I.P., and S.N. acknowledge funding from EUROFEL project (RoadMap Esfri). This project has received funding from the EU-H2020 research and innovation program under grant agreement No 654360 having benefitted from the Access provided by IOM-CNR in Trieste (Italy) within the framework of the NFFA-Europe Transnational Access Activity. We thank Federica Bondino and Elena Magnano for the kind support and we acknowledge the Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities.
RSCF project card: 17-73-10219
CORDIS project card: 654360
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