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Graphical abstract Highlights • Structural, magnetic and optical properties of Mg-doped CeO 2 (1 1 1) surface were investigated. • The doped CeO 2 (1 1 1) surface systems exhibit different bonding character. • The doped surface and subsurface systems result in local and scattered spin atmosphere. • The incorporation of Mg can lead to the red shift of absorption edge. Abstract The electronic structure, magnetic and optical properties of Mg-doped CeO 2 (1 1 1) surface have been investigated by first-principles calculations. In this paper, the doping case is actively favorable to process under O-rich conditions than under Ce-rich conditions. The distortion of doping systems of Mg replacing Ce of surface is larger than that of subsurface. The covalent character is getting weaker and the ionic character is gradually obvious for Mg O bond from surface to subsurface doping. The results show that the existence of defect states with O 2 p orbital character makes spin splitting, causing the local and scattered magnetic moments for surface and subsurface doping of Ce, respectively. And the 9 and 12 atomic layers doping systems exhibit magnetic ground states with different magnetic moments. In particular, the calculated Curie temperature (about 434, 483, 1200 K) is higher than room temperature (RT), therefore, the theoretical results showed that Mg-doped CeO 2 (1 1 1) thin films would can be obtained stable room temperature ferromagnetism (RTFM), which is beneficial to practical application. In addition, the optical properties show that all doped systems are capable of enhancing effective absorption of visible and near-infrared light. [ABSTRACT FROM AUTHOR]