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

Abstract

We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na$_{2}$V$_{3}$O$_{7}$ 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 Na$_{2}$V$_{3}$O$_{7}$, 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.