Mechanism of A-B intersite charge transfer and negative thermal expansion in A-site-ordered perovskite LaCu 3Fe 4O 12

Hongping Li, Shuhui Lv, Zhongchang Wang, Yanjie Xia, Yijia Bai, Xiaojuan Liu, Jian Meng

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    14 Citations (Scopus)

    Abstract

    Temperature induced intermetallic charge transfer and negative thermal expansion in compounds hold promise for many applications. Here, we report, by the first-principles calculations, the mechanism behind these effects and the associated electrical and magnetic properties of an A-site-ordered perovskite LaCu 3Fe 4O 12. We find that the sensitive expansion of Cu-O bonds to temperature can trigger a transformation from Cu 3+ to Cu 2+, which imposes a covalent state transition of B-site Fe from 3 to 3.75. The resultant shrinkage of the Fe-O bonds is demonstrated to play a pivotal role in the volume contraction of the oxide at high temperatures.

    Original languageEnglish
    Article number103718
    JournalJournal of Applied Physics
    Volume111
    Issue number10
    DOIs
    Publication statusPublished - 2012 May 15

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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