Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2003-03-20
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
10.1103/PhysRevB.68.113105
The common interpretation of the LDA band structure of V$_{2}$O$_{3}$ 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 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.
Elfimov I. S.
Korotin Michael A.
Saha-Dasgupta Tanusri
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