Electronic structure and exchange interactions of Na2 V3 O7

V. V. Mazurenko, F. Mila, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na2 V3 O7 using the local-density approximation Hubbard parameter U approach. Our results show that while the intraring exchange interactions are mainly antiferromagnetic, the inter-ring couplings are ferromagnetic. We argue that this is a consequence of the strong hybridization between filled and vacant 3d vanadium orbitals due to the low symmetry of Na2 V3 O7, which results into strong, and often dominant, ferromagnetic contributions to the total exchange interaction between vanadium atoms. A comparison with results of previous works is included.

Original languageEnglish
Article number014418
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number1
DOIs
Publication statusPublished - 2006
Externally publishedYes

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