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Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3

✍ Scribed by Z. Ali; Iftikhar Ahmad; B. Amin; M. Maqbool; G. Murtaza; I. Khan; M.J. Akhtar; F. Ghaffor

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
650 KB
Volume
406
Category
Article
ISSN
0921-4526

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✦ Synopsis

The structural and magnetic properties of cubic perovskites, PrCoO 3 and NdCoO 3 , are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural parameters are also investigated by analytical techniques. The calculated structural parameters are consistent with the experimental results. The strong hybridization of the O-2p, Co-3d and Pr/Nd-4 f states around the Fermi level reveals that these compounds are metallic. It is also found that the origin of ferromagnetism in these compounds is double-exchange interaction between Co-3d states via O-2p states (Co-O-Co).

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