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Số người truy cập: 107,320,231

 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)
Tác giả hoặc Nhóm tác giả: HV Thang, HYT Chen
Nơi đăng: Journal of Physics: Condensed Matter; Số: 34 (21);Từ->đến trang: 214007;Năm: 2022
Lĩnh vực: Khoa học; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
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
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
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