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

• Strong 2p–3d admixture results in a half-metallic ferromagnetism behavior.
• By F and Mn codoping, the band gap is basically unchanged.
• F and Mn codoping makes the width of upper valence band obviously broaden.
• F and Mn codoping induces increase of refractive index and new absorption peaks.
• By F and Mn codoping, the O 2s/2p-Zr 4d transition intensity should decrease.

First-principles calculations based on DFT + U were performed on electronic and optical properties of F, Mn-codoped cubic ZrO2. The calculations show a half-metallic ferromagnetism behavior of the system. Both the direct 2p–3d interaction and the indirect 3d–2p–4d interaction can be expected to contribute to the long range magnetic coupling. By substitutional codoping of F and Mn, it can be found that the band gap is basically unchanged, and the obvious increase near the Fermi level together with the impurity bands at the bottom of upper valence band make the width of upper valence band obviously broaden. Meanwhile, F and Mn codoping induces obvious increase of refractive index, decrease of O 2s/2p-Zr 4d transitions intensities, and new steep absorption peaks at 2.45 eV, which can be used for photo absorption applications.

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