TITLE

First-principles study of CaCu3B4O12 (B=Co, Rh, Ir)

AUTHOR(S)
Mukherjee, Swarnakamal; Sarkar, Soumyajit; Saha-Dasgupta, T.
PUB. DATE
November 2012
SOURCE
Journal of Materials Science;Nov2012, Vol. 47 Issue 21, p7660
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Employing first-principles density functional theory based calculations we investigated the change in electronic structure of CaCuBO compounds as one moves from 3 d (Co) to 4 d (Rh) to 5 d (Ir) element at B site. Our study sheds light on valences of Cu and B ions as one moves from 3 d to 4 d to 5 d based compounds. The valence of Cu in Co and Rh compound turn out to be that of less known 3+ state, while that in Ir compound turn out to be commonly known 2+ state. Our first-principles study provide microscopic understanding of these different valences of Cu, in terms of changes in the mixing of Cu x − y and B- a states, driven by changes in the crystal field and spin splitting. The stronger crystal field splitting for 4 d and 5 d elements compared to 3 d at B site drive the low-spin state at Rh and Ir site as opposed to intermediate spin in case of Co.
ACCESSION #
78437616

 

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