Fe2O3 within the LSDA+U approach

In the present work we concentrate on the electronic structure of haematite (Fe2O3) which shows two competing phenomena: correlation and hybridization . Using the tight-binding linearized muffin-tin orbital method with the on- site Coulomb interaction we show that, while haematite has considerable hyb ridization between different symmetries of electronic states, its on-site C oulomb interaction is also significant. The electronic structure is calcula ted by using LSDA and LSDA + U approximations to take into account the exch ange-correlation effects. The LSDA + U potential describes many basic elect ronic properties of haematite better than the LSDA potential.