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Abstract
Copper oxides play a crucial role in a wide range of research areas, such as catalysis, photocatalysis, sensing, energy storage, biomedicine, and spintronics. However, further insights into the surface structure and the related magnetic properties of copper oxides are required to improve their performance. Here, we present a computational study on the structural and magnetic properties of low-index Cu2O and CuO surfaces including their bulk oxides based on spin-polarized density functional theory (DFT) via PBE+U and the ab initio atomistic thermodynamics approach. We found that Cu2O surfaces with an excess of oxygen atoms show surface ferromagnetism while CuO surfaces with an excess of copper atoms exhibit surface atoms without a magnetic moment. By analysing the density of states (DOS) and the Bader charges of the surface atoms, we discuss the electronic properties of the copper oxide surfaces and the origin of the observed magnetism. Finally, we derive a correlation between the structure and the magnetic properties of copper oxide surfaces and suggest a possible explanation for the observed magnetism within a simplified model.
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Supporting Information
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Bulk properties for various values of the U parameter (Table S1), the structure of three possible AFM orderings in CuO (Figure S1), the density of states of Cu2O and CuO (Figure S2), the Bader charge analysis of Cu2O and CuO (Table S2), the structure of the Cu2O and CuO surfaces from another perspective (Figures S3 and S7), the density of states of the Cu2O and CuO surfaces (Figures S4, S5, S8 and S9) and the Bader charge analysis of the Cu2O and CuO surfaces (Figures S6 and S10) are given (PDF)
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Dataset for the article: "First Principles Study on the Structural and Magnetic Properties of Low-Index Cu2O and CuO Surfaces"
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This data set contains the main input and output files of the calculations performed for the article: "First Principles Study on the Structural and Magnetic Properties of Low-Index Cu2O and CuO Surfaces"
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