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Do stoichiometric or nonstoichiometric models of a polar surface affect their structural, energetic and electronic
Ho Viet Thang1, Hsin-Yi Tiffany Chen2
1The University of Danang, University of Science and Technology, 54 Nguyen Luong Bang, Danang 550000, Vietnam.
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.
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