Studying charge ordering and parameters of exchange interaction in Na xCoO2

V. I. Anisimov, A. O. Shorikov, A. V. Lukoyanov, J. L. Wang, Z. Zeng

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Results of first-principles calculations of the band structure of Na xCoO2 (x=0.33 and 0.61) are presented. In Na 0.33CoO2, charge ordering of Co3+-Co 4+ ions has been obtained. Ferromagnetic and antiferromagnetic orderings have been considered. Magnitudes of trigonal splitting of the t 2g band of Co and intersite hopping integrals have been determined in the basis of Wannier functions. Magnitudes of the parameter of exchange interaction have been calculated in terms of the Heisenberg model.

Original languageEnglish
Pages (from-to)255-260
Number of pages6
JournalPhysics of Metals and Metallography
Volume101
Issue number3
DOIs
Publication statusPublished - May 2006
Externally publishedYes

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