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• W4212772292 startingPage "214007" @default.
• W4212772292 abstract "The structural, energetic and electronic structure properties of stoichiometric and nonstoichiometric slab models of bare MgO(111) and Ru/MgO(111) with different coverages of 1 monolayer (ML), 1/4 ML and 1/16 ML have been investigated using spin-polarized density functional theory. Calculated results show that the structural, energetic properties and charge transfer of both bare MgO(111) and Ru/MgO(111) are independent of the stoichiometric and nonstoichiometric models. In contrast, their density of state (DOS) profiles demonstrate metal and half-metal characters for the stoichiometric and nonstoichiometric bare MgO(111) surfaces, respectively. The Ru-O orbital coupling characters of these two types of Ru/MgO(111) models are also different. This work indicates that for a polar surface model, the calculated features and trends of the structural and energetic properties, charge distributions and magnetic structures might not be affected by their stoichiometric and nonstoichiometric models; however, the detailed features of their DOS features would strongly depend on the models constructed." @default.
• W4212772292 created "2022-02-24" @default.
• W4212772292 creator A5075896117 @default.
• W4212772292 creator A5089576541 @default.
• W4212772292 date "2022-03-21" @default.
• W4212772292 modified "2023-09-23" @default.
• W4212772292 title "Do stoichiometric or nonstoichiometric models of a polar surface affect their structural, energetic and electronic structure properties? A DFT case study of Ru/MgO(111)" @default.
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• W4212772292 doi "https://doi.org/10.1088/1361-648x/ac5704" @default.
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