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

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

Результат исследований: Вклад в журналСтатьярецензирование

1 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Номер статьи064410
ЖурналPhysical Review B
Том104
Номер выпуска6
DOI
СостояниеОпубликовано - 1 авг. 2021

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