Role of c-axis pairs in V2O3 from the band-structure point of view -: art. no. 113105

The common interpretation of the local-density approximation (LDA) band structure of V2O3 is that the apparent splitting of the a(1g) band into a low intensity structure deep below the Fermi energy and a high intensity feature above it is due to the bonding-antibonding coupling of the vertical V-V pair. Using tight-binding fitting to-as well as first-principles Nth order muffin-tin orbital (NMTO) downfolding of-the spin-up LDA+U a(1g) band, we show that there are other hopping integrals which are equally important for the band shape as the integral for hopping between the partners of the pair.