Elfimov, I. S. ; Saha-Dasgupta, T. ; Korotin, M. A. (2003) Role of c-axis pairs in V2O3 from the band-structure point of view Physical Review B: Condensed Matter and Materials Physics, 68 (11). 113105_1-113105_4. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v68/i11/e113105
Related URL: http://dx.doi.org/10.1103/PhysRevB.68.113105
Abstract
The common interpretation of the local-density approximation (LDA) band structure of V2O3 is that the apparent splitting of the a1g 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 a1g 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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 65117 |
| Deposited On: | 15 Oct 2011 11:53 |
| Last Modified: | 15 Oct 2011 11:53 |
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