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|Title:||Mixed Spin S = 1 and S = 12 Layered Lattice in Cu2 F5|
|Authors:||Korotin, D. M.|
Novoselov, D. Y.
Anisimov, V. I.
Oganov, A. R.
|Publisher:||American Physical Society|
American Physical Society (APS)
|Citation:||Mixed Spin S = 1 and S = 12 Layered Lattice in Cu2 F5 / D. M. Korotin, D. Y. Novoselov, V. I. Anisimov et al. // Physical Review B. — 2021. — Vol. 104. — Iss. 6. — 064410.|
|Abstract:||The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu2F5. Using the DFT+U calculation, it is shown that the compound is formed by two types of copper ions with d9 and d8 electronic configurations. We have found a very stable antiferromagnetic ordering with strong anisotropy of exchange interaction that results in the appearance of an unusual 2D-magnetism: within the (100)-plane the exchange between the S = 1 and S = 1/2 Cu ions has almost the same strength as between the two S = 1 ions. The interplane magnetic interaction is five times weaker than the in-plane one. © 2021 American Physical Society.|
DFT + U CALCULATIONS
|metadata.dc.description.sponsorship:||The results presented were obtained with support of Russian Science Foundation (Project 19-12-00012).|
|RSCF project card:||19-12-00012|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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