Mixed spin S = 1 and S = 12 layered lattice in Cu2 F5

Dmitry M. Korotin, Dmitry Y. Novoselov, Vladimir I. Anisimov, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


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.

Original languageEnglish
Article number064410
JournalPhysical Review B
Issue number6
Publication statusPublished - 1 Aug 2021


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