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 hybridization between different symmetries of electronic states, its on-site Coulomb interaction is also significant. The electronic structure is calculated by using LSDA and LSDA + U approximations to take into account the exchange-correlation effects. The LSDA + U potential describes many basic electronic properties of haematite better than the LSDA potential.