First-principles electronic structure of spinelLiCr2O4:A possible half-metal

2004

We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, ${\mathrm{LiCr}}_{2}{\mathrm{O}}_{4}$ with the ${d}^{2.5}$ electronic configuration. The cell (cubic) and internal (oxygen position) structural parameters have been obtained for this compound through structural relaxation in the first-principles framework. Within the one-electron band picture, we find that ${\mathrm{LiCr}}_{2}{\mathrm{O}}_{4}$ is magnetic, and a candidate half-metal. The electronic structure is substantially different from the closely related and well-known rutile half-metal ${\mathrm{CrO}}_{2}.$ In particular, we find a smaller conduction-band width…