First-principles calculations of electronic and optical properties of C-doped and F, C-codoped cubic ZrO2

First-principles calculations based on DFT + U were performed on electronic and optical properties of C-doped and F, C-codoped cubic ZrO2. The calculations show the half-metallic ferromagnetism behaviors of both C-doped and F, C-codoped cubic ZrO2. Both the direct 2p-2p interaction and the indirect 2p-4d/2p-2p coupling interactions can be expected to contribute to the long-range magnetic coupling. By substitutional codoping of F and C, the band gap is obviously larger than that of C-doped system, because the 2p states energies in upper valence band greatly decrease. Meanwhile, F and C codoping induces obvious increase of refractive index and also new steep absorption peaks at lower energy region ∼2.5 eV, which can be used for photo absorption applications.