English

Electronic Structure and Exchange Interactions of Na$_{2}$V$_{3}$O$_{7}$

Strongly Correlated Electrons 2009-11-11 v1

Abstract

We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na2_{2}V3_{3}O7_{7} using the LDA+U approach. Our results show that while the intra-ring exchange interactions are mainly antiferromagnetic, the inter-ring couplings are {\it 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_{2}V3_{3}O7_{7}, 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.

Keywords

Cite

@article{arxiv.cond-mat/0509315,
  title  = {Electronic Structure and Exchange Interactions of Na$_{2}$V$_{3}$O$_{7}$},
  author = {V. V. Mazurenko and F. Mila and V. I. Anisimov},
  journal= {arXiv preprint arXiv:cond-mat/0509315},
  year   = {2009}
}

Comments

6 pages, 5 figures