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The common interpretation of the LDA band structure of V$_{2}$O$_{3}$ is thatthe apparent splitting of the $a_{1g}$ band into a low intensity structure deepbelow the Fermi energy and a high intensity feature above it, is due to thebonding-antibonding coupling of the vertical V-V pair. Using tight-bindingfitting to --as well as first-principles NMTO downfolding of-- the spin-upLDA+U $a_{1g}$ band, we show that there are other hopping integrals which areequally important for the band shape as the integral for hopping between thepartners of the pair

physical review. b, condensed matter

Role of<i>c</i>-axis pairs in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">V</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from the band-structure point of view

Role ofc-axis pairs inV2O3from the band-structure point of view