Journal
EUROPEAN PHYSICAL JOURNAL B
Volume 85, Issue 2, Pages -Publisher
SPRINGER
DOI: 10.1140/epjb/e2012-21067-6
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- EU
- Fondazione Banco di Sardegna
- CASPUR Rome
- Cybersar Cagliari
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We study a selection of Cu-containing magnetic quadruple perovskites (CaCu3Ti4O12 LaCu3Fe4O12, and YCu3Co4O12) by ab initio calculations, and show that Cu is in an effective divalent Cu(II)-like state or a trivalent Cu(III) state depending on the choice of octahedral cation. Based on the electronic structure, we also discuss the role of Mott and Zhang-Rice physics in this materials class.
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